# Date 2008-01-16 Time 02:47:08 PST -0800 (1200480428.09 s)
#phil __OFF__

Command line arguments: "../974.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 31367
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 974

-------------------------------------------------------------------------------
  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: (71.3037, 45.7567, 86.822, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 2.82, per 1000 atoms: 1.00


================================== 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: (71.3037, 45.7567, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1778 1.95415
Completeness in resolution range: 0.924969
Completeness with d_max=infinity: 0.922356

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1778
                             d_min =   1.9542

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: (71.3037, 45.7567, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1778 1.95415
Completeness in resolution range: 0.924969
Completeness with d_max=infinity: 0.922356

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1782 -  4.1835 [2222/2249]  2000   222  10.0%
  bin  2:  4.1835 -  3.3321 [2142/2162]  1930   212   9.9%
  bin  3:  3.3321 -  2.9143 [2107/2126]  1894   213  10.1%
  bin  4:  2.9143 -  2.6494 [2074/2104]  1862   212  10.2%
  bin  5:  2.6494 -  2.4603 [2092/2111]  1894   198   9.5%
  bin  6:  2.4603 -  2.3158 [2078/2103]  1861   217  10.4%
  bin  7:  2.3158 -  2.2002 [2044/2072]  1835   209  10.2%
  bin  8:  2.2002 -  2.1047 [2053/2089]  1851   202   9.8%
  bin  9:  2.1047 -  2.0238 [2035/2090]  1841   194   9.5%
  bin 10:  2.0238 -  1.9542 [ 742/2072]   662    80  10.8%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_974/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.12 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.58 -     2.24: 24
        2.24 -     2.91: 1444
        2.91 -     3.57: 4521
        3.57 -     4.24: 9229
        4.24 -     4.90: 13169
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.579 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " N   ASN A 148 " - " O   HOH Z 138 "  1.794 3.120 x,y-1,z
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28382 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_974/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_974/model_refine_001.geo

CPU time processing inputs: 8.53


============================ 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 = 71.30375 45.75675 86.82195 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5014   r_free= 0.4964   ksol= 0.00   Bsol= 0.00   scale= 0.775    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.305722                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1782 -  4.6670 0.99   1441  161 0.4362 0.4296      6.6568      6.6858|
|  2:  4.6670 -  3.7223 0.99   1395  154 0.4349 0.4066      6.8651      6.8048|
|  3:  3.7223 -  3.2571 0.99   1353  149 0.4641 0.4638      6.6974      6.7002|
|  4:  3.2571 -  2.9617 0.99   1363  154 0.4958 0.4902        6.55      6.5165|
|  5:  2.9617 -  2.7508 0.99   1347  149 0.5330 0.5298      6.3817      6.4056|
|  6:  2.7508 -  2.5894 0.99   1342  150 0.5294 0.5341      6.2911      6.2284|
|  7:  2.5894 -  2.4603 0.99   1339  140 0.5422 0.4991      6.2422      6.1673|
|  8:  2.4603 -  2.3536 0.98   1321  155 0.5331 0.5264      6.1771       6.228|
|  9:  2.3536 -  2.2633 0.98   1322  145 0.5393 0.5138      6.1362      6.1517|
| 10:  2.2633 -  2.1855 1.00   1322  157 0.5338 0.5247      6.0757      6.0622|
| 11:  2.1855 -  2.1173 0.98   1311  140 0.5199 0.5416      6.0412       6.065|
| 12:  2.1173 -  2.0569 0.98   1320  147 0.5389 0.5903      5.9376      5.9587|
| 13:  2.0569 -  2.0029 0.87   1158  126 0.5625 0.5309      5.8865      5.7932|
| 14:  2.0029 -  1.9542 0.22    296   32 0.5479 0.4738      5.8648       5.884|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.1782 -  4.6670  1441   161  0.63  40.13   0.77     0.70      95647.78|
|  2:  4.6670 -  3.7223  1395   154  0.66  38.52   0.84     0.74     128242.04|
|  3:  3.7223 -  3.2571  1353   149  0.53  49.70   0.83     0.67     134839.87|
|  4:  3.2571 -  2.9617  1363   154  0.42  57.83   0.76     0.53     121128.55|
|  5:  2.9617 -  2.7508  1347   149  0.31  66.48   0.72     0.40      98455.22|
|  6:  2.7508 -  2.5894  1342   150  0.29  68.01   0.70     0.36      83816.53|
|  7:  2.5894 -  2.4603  1339   140  0.26  70.33   0.73     0.32      72999.69|
|  8:  2.4603 -  2.3536  1321   155  0.26  70.55   0.72     0.31      66148.53|
|  9:  2.3536 -  2.2633  1322   145  0.24  71.79   0.73     0.29      60896.21|
| 10:  2.2633 -  2.1855  1322   157  0.25  71.27   0.74     0.31      54662.93|
| 11:  2.1855 -  2.1173  1311   140  0.23  72.83   0.76     0.29      53631.94|
| 12:  2.1173 -  2.0569  1320   147  0.21  74.67   0.74     0.28      48170.30|
| 13:  2.0569 -  2.0029  1158   126  0.22  74.02   0.70     0.29      41753.79|
| 14:  2.0029 -  1.9542   296    32  0.33  65.28   0.72     0.37      30353.61|
|alpha:            min =        0.28 max =            0.74 mean =         0.43|
|beta:             min =    30353.61 max =       134839.87 mean =     81593.50|
|figures of merit: min =        0.00 max =            1.00 mean =         0.35|
|phase err.(work): min =        0.00 max =           90.00 mean =        63.19|
|phase err.(test): min =        0.00 max =           89.99 mean =        63.40|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 23.290033             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.757   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.854809              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.351   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       35 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      172 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      709 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1503 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2660 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3936 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5103 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6554 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7750 |
|-----------------------------------------------------------------------------|
|-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 |       53.603 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       2.287 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.791)------------------------------------------|
|    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 = 11.791)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5045   r_free= 0.4951   ksol= 0.00   Bsol= 0.00   scale= 0.748    |
|                                                                             |
| 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:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.306548                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4931   r_free= 0.4836   ksol= 0.35   Bsol= 6.67   scale= 0.966    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.75,9.29,7.61,0.00,0.00,0.00); trace/3= 8.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.301293                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 18.901147             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.872   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.904574              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 76.725   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4931      final r-factor (work) = 0.4316          |
| start r-factor (free) = 0.4836      final r-factor (free) = 0.4554          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 113.1355 = 18.90 * 0.50 * 6.2994 + 1.00 * 53.6027                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.2336 = 18.90 * 0.50 * 6.2518 + 1.00 * 0.1504                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4316      final r-factor (work) = 0.3956          |
| start r-factor (free) = 0.4554      final r-factor (free) = 0.4578          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.9215 = 1.90 * 1.00 * 6.2518 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.8401 = 1.90 * 1.00 * 6.2057 + 1.00 * 0.0209                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.791)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    84.33   15.62    None  None   None       |
|    all(noH): 2823   0      0.00    84.33   15.62    None  None   None       |
|    Sol.    : 438    0      0.00    84.33   23.02    None  None   None       |
|    Mac.    : 2385   0      0.00    82.74   14.26    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 -   8.433:  925   |   5:    42.166 -  50.600:   76        |
|      1:     8.433 -  16.867:  863   |   6:    50.600 -  59.033:   40        |
|      2:    16.867 -  25.300:  522   |   7:    59.033 -  67.466:    8        |
|      3:    25.300 -  33.733:  244   |   8:    67.466 -  75.899:    7        |
|      4:    33.733 -  42.166:  135   |   9:    75.899 -  84.333:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3956 r_free = 0.4578             target_work(ml) = 6.203         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3952 r_free = 0.4575             target_work(ml) = 6.202         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3952   r_free= 0.4575   ksol= 0.35   Bsol= 6.67   scale= 1.105    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.75,9.29,7.61,0.00,0.00,0.00); trace/3= 8.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.74 A                  |
| x-ray target function (ml) for work reflections: 6.202235                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3936   r_free= 0.4544   ksol= 0.36   Bsol= 44.83   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.20,4.98,3.79,0.00,0.00,0.00); trace/3= 4.32                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.73 A                  |
| x-ray target function (ml) for work reflections: 6.202751                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.910647             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.823  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.889206              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.413  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3936      final r-factor (work) = 0.3383          |
| start r-factor (free) = 0.4544      final r-factor (free) = 0.4183          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 52.5920 = 16.91 * 0.50 * 6.2022 + 1.00 * 0.1504                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 52.0791 = 16.91 * 0.50 * 6.1457 + 1.00 * 0.1155                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3383      final r-factor (work) = 0.3207          |
| start r-factor (free) = 0.4183      final r-factor (free) = 0.4062          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.4857 = 0.89 * 1.00 * 6.1457 + 1.00 * 0.0209                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.4192 = 0.89 * 1.00 * 6.0789 + 1.00 * 0.0137                               |
|-----------------------------------------------------------------------------|
| number of iterations = 17      |    number of function evaluations = 22     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.791)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    79.70   14.89    None  None   None       |
|    all(noH): 2823   0      0.00    79.70   14.89    None  None   None       |
|    Sol.    : 438    0      0.00    79.70   26.17    None  None   None       |
|    Mac.    : 2385   0      0.00    73.73   12.82    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:     0.000 -   7.970:  954   |   5:    39.848 -  47.818:   71        |
|      1:     7.970 -  15.939:  835   |   6:    47.818 -  55.788:   27        |
|      2:    15.939 -  23.909:  490   |   7:    55.788 -  63.757:   13        |
|      3:    23.909 -  31.879:  286   |   8:    63.757 -  71.727:    6        |
|      4:    31.879 -  39.848:  139   |   9:    71.727 -  79.697:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3207 r_free = 0.4062             target_work(ml) = 6.065         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3206 r_free = 0.4059             target_work(ml) = 6.064         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3206   r_free= 0.4059   ksol= 0.36   Bsol= 44.83   scale= 1.043   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.20,4.98,3.79,0.00,0.00,0.00); trace/3= 4.32                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.064259                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3207   r_free= 0.4043   ksol= 0.33   Bsol= 50.35   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.88,3.02,3.29,0.00,0.00,0.00); trace/3= 3.06                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.063664                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.570629              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 111.633  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.586895              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 100.471  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3207      final r-factor (work) = 0.2771          |
| start r-factor (free) = 0.4043      final r-factor (free) = 0.3505          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.0856 = 6.57 * 0.50 * 6.0786 + 1.00 * 0.1155                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.8313 = 6.57 * 0.50 * 6.0143 + 1.00 * 0.0725                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2771      final r-factor (work) = 0.2661          |
| start r-factor (free) = 0.3505      final r-factor (free) = 0.3437          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5436 = 0.59 * 1.00 * 6.0143 + 1.00 * 0.0139                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5192 = 0.59 * 1.00 * 5.9251 + 1.00 * 0.0418                               |
|-----------------------------------------------------------------------------|
| number of iterations = 8       |    number of function evaluations = 18     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.791)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    181.60  15.26    None  None   None       |
|    all(noH): 2823   0      0.00    181.60  15.26    None  None   None       |
|    Sol.    : 438    0      0.00    78.54   28.61    None  None   None       |
|    Mac.    : 2385   0      0.00    181.60  12.81    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  18.160: 1915   |   5:    90.800 - 108.959:    0        |
|      1:    18.160 -  36.320:  731   |   6:   108.959 - 127.119:    0        |
|      2:    36.320 -  54.480:  152   |   7:   127.119 - 145.279:    0        |
|      3:    54.480 -  72.640:   23   |   8:   145.279 - 163.439:    0        |
|      4:    72.640 -  90.800:    1   |   9:   163.439 - 181.599:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2661 r_free = 0.3437             target_work(ml) = 5.916         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2658 r_free = 0.3432             target_work(ml) = 5.914         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2658   r_free= 0.3432   ksol= 0.33   Bsol= 50.35   scale= 1.044   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.88,3.02,3.29,0.00,0.00,0.00); trace/3= 3.06                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.914198                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2653   r_free= 0.3428   ksol= 0.34   Bsol= 50.35   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.67,1.64,2.41,0.00,0.00,0.00); trace/3= 1.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.914330                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.196305              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.892   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.342944              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 96.969   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2653      final r-factor (work) = 0.2164          |
| start r-factor (free) = 0.3428      final r-factor (free) = 0.2837          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.4265 = 6.20 * 0.50 * 5.9242 + 1.00 * 0.0725                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.1513 = 6.20 * 0.50 * 5.8325 + 1.00 * 0.0814                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2164      final r-factor (work) = 0.1873          |
| start r-factor (free) = 0.2837      final r-factor (free) = 0.2542          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 19.5169 = 3.34 * 1.00 * 5.8325 + 1.00 * 0.0193                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 18.9504 = 3.34 * 1.00 * 5.6629 + 1.00 * 0.0198                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.791)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.23   16.70    None  None   None       |
|    all(noH): 2823   0      0.00    97.23   16.70    None  None   None       |
|    Sol.    : 438    0      1.03    97.23   43.71    None  None   None       |
|    Mac.    : 2385   0      0.00    90.33   11.74    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.723: 1362   |   5:    48.613 -  58.335:   94        |
|      1:     9.723 -  19.445:  709   |   6:    58.335 -  68.058:   69        |
|      2:    19.445 -  29.168:  264   |   7:    68.058 -  77.780:   38        |
|      3:    29.168 -  38.890:  137   |   8:    77.780 -  87.503:   16        |
|      4:    38.890 -  48.613:  125   |   9:    87.503 -  97.225:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1873 r_free = 0.2542             target_work(ml) = 5.608         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1872 r_free = 0.2542             target_work(ml) = 5.608         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1872   r_free= 0.2542   ksol= 0.34   Bsol= 50.35   scale= 1.032   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.67,1.64,2.41,0.00,0.00,0.00); trace/3= 1.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.608159                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1870   r_free= 0.2545   ksol= 0.31   Bsol= 57.16   scale= 1.015   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.25,0.62,2.17,0.00,0.00,0.00); trace/3= 1.35                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.607866                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.516726              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.746  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.549789              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.557  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1870      final r-factor (work) = 0.1629          |
| start r-factor (free) = 0.2545      final r-factor (free) = 0.2277          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.2076 = 2.52 * 0.50 * 5.6630 + 1.00 * 0.0814                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.0415 = 2.52 * 0.50 * 5.5534 + 1.00 * 0.0532                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1629      final r-factor (work) = 0.1551          |
| start r-factor (free) = 0.2277      final r-factor (free) = 0.2126          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.0732 = 0.55 * 1.00 * 5.5534 + 1.00 * 0.0200                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.0262 = 0.55 * 1.00 * 5.4791 + 1.00 * 0.0138                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.791)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.35   15.85    None  None   None       |
|    all(noH): 2823   0      0.00    97.35   15.85    None  None   None       |
|    Sol.    : 438    0      3.28    97.12   43.42    None  None   None       |
|    Mac.    : 2385   0      0.00    97.35   10.78    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 -   9.735: 1475   |   5:    48.676 -  58.411:   93        |
|      1:     9.735 -  19.470:  706   |   6:    58.411 -  68.146:   61        |
|      2:    19.470 -  29.205:  196   |   7:    68.146 -  77.881:   40        |
|      3:    29.205 -  38.941:  129   |   8:    77.881 -  87.616:    9        |
|      4:    38.941 -  48.676:  104   |   9:    87.616 -  97.351:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1551 r_free = 0.2126             target_work(ml) = 5.444         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1550 r_free = 0.2124             target_work(ml) = 5.443         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1550   r_free= 0.2124   ksol= 0.31   Bsol= 57.16   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.25,0.62,2.17,0.00,0.00,0.00); trace/3= 1.35                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.443057                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1782 -  4.6670 0.99   1441  161 0.1077 0.1478      5.4641      5.6921|
|  2:  4.6670 -  3.7223 0.99   1395  154 0.1016 0.1418      5.6235      5.8912|
|  3:  3.7223 -  3.2571 0.99   1353  149 0.1410 0.2026      5.7241      6.0128|
|  4:  3.2571 -  2.9617 0.99   1363  154 0.1767 0.2225      5.7448      5.8836|
|  5:  2.9617 -  2.7508 0.99   1347  149 0.1821 0.2519      5.6302      5.9098|
|  6:  2.7508 -  2.5894 0.99   1342  150 0.1741 0.2712      5.5125      5.7463|
|  7:  2.5894 -  2.4603 0.99   1339  140 0.1802 0.2226      5.4707      5.6082|
|  8:  2.4603 -  2.3536 0.98   1321  155 0.1794 0.2441      5.4292      5.6902|
|  9:  2.3536 -  2.2633 0.98   1322  145 0.1767 0.2582      5.3625      5.5769|
| 10:  2.2633 -  2.1855 1.00   1322  157 0.1657 0.2314      5.2815      5.4695|
| 11:  2.1855 -  2.1173 0.98   1311  140 0.1631 0.2382       5.242       5.585|
| 12:  2.1173 -  2.0569 0.98   1320  147 0.1713 0.2340      5.1912      5.3922|
| 13:  2.0569 -  2.0029 0.87   1158  126 0.1741 0.2380       5.101      5.2652|
| 14:  2.0029 -  1.9542 0.22    296   32 0.1657 0.1897      5.0188      5.1831|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.1782 -  4.6670  1441   161  0.93  10.91   0.97     0.95       9278.71|
|  2:  4.6670 -  3.7223  1395   154  0.93  10.68   1.03     1.02      13415.27|
|  3:  3.7223 -  3.2571  1353   149  0.89  16.42   1.06     1.05      17794.38|
|  4:  3.2571 -  2.9617  1363   154  0.85  20.80   1.03     1.00      19156.58|
|  5:  2.9617 -  2.7508  1347   149  0.84  22.88   1.02     0.99      16485.26|
|  6:  2.7508 -  2.5894  1342   150  0.82  24.51   1.00     0.93      13897.68|
|  7:  2.5894 -  2.4603  1339   140  0.83  23.69   1.02     0.97      12578.72|
|  8:  2.4603 -  2.3536  1321   155  0.82  24.64   1.00     0.94      11641.56|
|  9:  2.3536 -  2.2633  1322   145  0.82  24.16   1.01     0.93      10036.16|
| 10:  2.2633 -  2.1855  1322   157  0.83  23.32   1.02     0.96       8898.96|
| 11:  2.1855 -  2.1173  1311   140  0.83  23.52   1.03     0.96       8274.15|
| 12:  2.1173 -  2.0569  1320   147  0.83  23.91   1.02     1.00       7732.02|
| 13:  2.0569 -  2.0029  1158   126  0.83  23.81   1.00     0.95       6106.87|
| 14:  2.0029 -  1.9542   296    32  0.87  19.63   1.00     0.97       4607.02|
|alpha:            min =        0.93 max =            1.05 mean =         0.97|
|beta:             min =     4607.02 max =        19156.58 mean =     11904.15|
|figures of merit: min =        0.00 max =            1.00 mean =         0.85|
|phase err.(work): min =        0.00 max =           89.91 mean =        20.86|
|phase err.(test): min =        0.00 max =           89.65 mean =        19.86|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1554   r_free= 0.2124   ksol= 0.32   Bsol= 60.00   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.08,-0.82,0.90,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.443306                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1554   r_free= 0.2124   ksol= 0.32   Bsol= 60.00   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.08,-0.82,0.90,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.443306                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1782 -  4.6670 0.99   1441  161 0.1098 0.1459      5.4669      5.6858|
|  2:  4.6670 -  3.7223 0.99   1395  154 0.1026 0.1413      5.6256      5.8877|
|  3:  3.7223 -  3.2571 0.99   1353  149 0.1413 0.2021      5.7249      6.0132|
|  4:  3.2571 -  2.9617 0.99   1363  154 0.1769 0.2227      5.7449      5.8829|
|  5:  2.9617 -  2.7508 0.99   1347  149 0.1823 0.2521      5.6301      5.9118|
|  6:  2.7508 -  2.5894 0.99   1342  150 0.1740 0.2706      5.5111       5.744|
|  7:  2.5894 -  2.4603 0.99   1339  140 0.1803 0.2233        5.47      5.6087|
|  8:  2.4603 -  2.3536 0.98   1321  155 0.1793 0.2438      5.4288      5.6893|
|  9:  2.3536 -  2.2633 0.98   1322  145 0.1766 0.2582      5.3621      5.5765|
| 10:  2.2633 -  2.1855 1.00   1322  157 0.1655 0.2318      5.2816      5.4714|
| 11:  2.1855 -  2.1173 0.98   1311  140 0.1630 0.2384      5.2421      5.5862|
| 12:  2.1173 -  2.0569 0.98   1320  147 0.1713 0.2342      5.1917       5.393|
| 13:  2.0569 -  2.0029 0.87   1158  126 0.1741 0.2373      5.1008      5.2641|
| 14:  2.0029 -  1.9542 0.22    296   32 0.1657 0.1894       5.018      5.1814|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.1782 -  4.6670  1441   161  0.93  10.80   0.96     0.95       9024.86|
|  2:  4.6670 -  3.7223  1395   154  0.94  10.62   1.03     1.02      13298.05|
|  3:  3.7223 -  3.2571  1353   149  0.89  16.43   1.05     1.05      17823.97|
|  4:  3.2571 -  2.9617  1363   154  0.86  20.78   1.02     0.99      19141.65|
|  5:  2.9617 -  2.7508  1347   149  0.84  22.85   1.01     0.98      16452.49|
|  6:  2.7508 -  2.5894  1342   150  0.82  24.48   0.99     0.92      13862.01|
|  7:  2.5894 -  2.4603  1339   140  0.83  23.63   1.00     0.96      12542.73|
|  8:  2.4603 -  2.3536  1321   155  0.82  24.62   0.99     0.93      11623.64|
|  9:  2.3536 -  2.2633  1322   145  0.82  24.16   0.99     0.92      10035.94|
| 10:  2.2633 -  2.1855  1322   157  0.83  23.33   1.00     0.95       8912.32|
| 11:  2.1855 -  2.1173  1311   140  0.83  23.54   1.01     0.94       8298.05|
| 12:  2.1173 -  2.0569  1320   147  0.83  23.93   1.00     0.98       7748.22|
| 13:  2.0569 -  2.0029  1158   126  0.83  23.80   0.98     0.93       6106.74|
| 14:  2.0029 -  1.9542   296    32  0.87  19.55   0.97     0.95       4587.42|
|alpha:            min =        0.92 max =            1.05 mean =         0.96|
|beta:             min =     4587.42 max =        19141.65 mean =     11869.59|
|figures of merit: min =        0.00 max =            1.00 mean =         0.85|
|phase err.(work): min =        0.00 max =           89.96 mean =        20.83|
|phase err.(test): min =        0.00 max =           89.31 mean =        19.86|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.791)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.01    98.36   16.85    None  None   None       |
|    all(noH): 2823   0      1.01    98.36   16.85    None  None   None       |
|    Sol.    : 438    0      4.28    98.13   44.43    None  None   None       |
|    Mac.    : 2385   0      1.01    98.36   11.79    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:     1.007 -  10.742: 1475   |   5:    49.682 -  59.417:   93        |
|      1:    10.742 -  20.477:  706   |   6:    59.417 -  69.152:   61        |
|      2:    20.477 -  30.212:  196   |   7:    69.152 -  78.888:   40        |
|      3:    30.212 -  39.947:  129   |   8:    78.888 -  88.623:    9        |
|      4:    39.947 -  49.682:  104   |   9:    88.623 -  98.358:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 365         
Filter by distance & map next to the model:
   mapped sites are within: 0.629 - 5.638
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 362 from: 365
   mapped sites are within: 0.739 - 5.638

peak=    8.194 closest distance to " CB  VAL A 296 " =    1.538
peak=    6.858 closest distance to " O   HOH Z 130 " =    2.287
peak=    6.840 closest distance to " O   HOH Z 268 " =    1.451
peak=    6.685 closest distance to " CB  VAL A 230 " =    1.564
peak=    6.300 closest distance to " NH1 ARG A 138 " =    1.076
peak=    6.278 closest distance to " O   HOH Z 390 " =    1.288
peak=    6.101 closest distance to " O   HOH Z 375 " =    1.667
peak=    5.785 closest distance to " O   HOH Z 415 " =    1.676
peak=    5.605 closest distance to " CB  LYS A 290 " =    0.989
peak=    5.517 closest distance to " CG  LEU A   5 " =    1.520
peak=    5.486 closest distance to " O   HOH Z 255 " =    1.159
peak=    5.365 closest distance to " CG  ARG A 138 " =    1.239
peak=    5.338 closest distance to " O   HOH Z  41 " =    1.184
peak=    5.328 closest distance to " O   HOH Z  46 " =    1.592
peak=    5.326 closest distance to " C   PRO A 198 " =    1.401
peak=    5.310 closest distance to " O   HOH Z 360 " =    1.426
peak=    5.276 closest distance to " CD  ARG A 138 " =    0.973
peak=    5.190 closest distance to " CB  SER A 216 " =    1.166
peak=    5.172 closest distance to " O   HOH Z 350 " =    1.678
peak=    5.164 closest distance to " NZ BLYS A 290 " =    1.242
peak=    5.115 closest distance to " O   HOH Z 403 " =    1.652
peak=    5.003 closest distance to " O   HOH Z  27 " =    1.340
peak=    4.980 closest distance to " O   HOH Z  15 " =    1.075
peak=    4.961 closest distance to " O   HOH Z  69 " =    2.129
peak=    4.928 closest distance to " CD1AILE A 234 " =    1.107
peak=    4.926 closest distance to " OG  SER A 276 " =    0.996
peak=    4.892 closest distance to " O   HOH Z 385 " =    1.501
peak=    4.845 closest distance to " O   HOH Z 245 " =    1.143
peak=    4.805 closest distance to " O   HOH Z  63 " =    1.819
peak=    4.777 closest distance to " O   HOH Z 139 " =    2.047
peak=    4.775 closest distance to " CZ  PHE A  16 " =    1.060
peak=    4.694 closest distance to " CB  PRO A  54 " =    1.312
peak=    4.691 closest distance to " O   HOH Z 410 " =    1.933
peak=    4.679 closest distance to " O   HOH Z  65 " =    1.822
peak=    4.660 closest distance to " O   HOH Z 417 " =    1.760
peak=    4.651 closest distance to " CD1 LEU A   5 " =    0.932
peak=    4.633 closest distance to " O   HOH Z 232 " =    2.041
peak=    4.627 closest distance to " N   TYR A  15 " =    1.041
peak=    4.597 closest distance to " O   HOH Z 416 " =    1.473
peak=    4.591 closest distance to " O   HOH Z   9 " =    1.858
peak=    4.577 closest distance to " NE2 GLN A  11 " =    1.372
peak=    4.548 closest distance to " CG2 THR A 279 " =    1.257
peak=    4.467 closest distance to " O   HOH Z 225 " =    1.928
peak=    4.433 closest distance to " NH2 ARG A 269 " =    0.873
peak=    4.406 closest distance to " O   HOH Z 133 " =    1.913
peak=    4.391 closest distance to " O   HOH Z 105 " =    1.387
peak=    4.388 closest distance to " O   THR A 178 " =    1.179
peak=    4.373 closest distance to " O   HOH Z 120 " =    1.020
peak=    4.359 closest distance to " CG  LEU A 167 " =    1.388
peak=    4.329 closest distance to " O   HOH Z 401 " =    1.276
peak=    4.314 closest distance to " O   HOH Z  97 " =    1.602
peak=    4.309 closest distance to " CE  MET A  93 " =    1.496
peak=    4.304 closest distance to " O   HOH Z 158 " =    2.631
peak=    4.298 closest distance to " O   HOH Z 293 " =    1.482
peak=    4.270 closest distance to " NH1 ARG A  56 " =    1.200
peak=    4.268 closest distance to " O   HOH Z   7 " =    1.890
peak=    4.246 closest distance to " O   ASN A 285 " =    0.871
peak=    4.212 closest distance to " CA  VAL A 153 " =    1.033
peak=    4.181 closest distance to " O   HOH Z 233 " =    1.496
peak=    4.178 closest distance to " O   HOH Z 226 " =    1.215
peak=    4.173 closest distance to " OD1 ASP A  50 " =    1.173
peak=    4.172 closest distance to " O   HOH Z 212 " =    1.703
peak=    4.168 closest distance to " O   HOH Z 359 " =    1.326
peak=    4.150 closest distance to " O   HOH Z  59 " =    1.699
peak=    4.129 closest distance to " CB  ARG A 275 " =    1.224
peak=    4.113 closest distance to " N   GLN A 278 " =    0.989
peak=    4.113 closest distance to " O   HOH Z 374 " =    1.281
peak=    4.089 closest distance to " CB  SER A 210 " =    1.058
peak=    4.080 closest distance to " O   HOH Z 214 " =    1.574
peak=    4.071 closest distance to " CG  PRO A 243 " =    1.232
peak=    4.048 closest distance to " O   HOH Z 400 " =    0.894
peak=    4.045 closest distance to " O   HOH Z 424 " =    1.636
peak=    4.042 closest distance to " O   HOH Z 178 " =    1.264
peak=    3.980 closest distance to " CB  PHE A 225 " =    1.547
peak=    3.979 closest distance to " NH1AARG A 145 " =    0.992
peak=    3.977 closest distance to " CB  SER A   3 " =    1.576
peak=    3.976 closest distance to " O   HOH Z 144 " =    2.090
peak=    3.969 closest distance to " O   HOH Z 222 " =    1.697
peak=    3.964 closest distance to " CG  PRO A 198 " =    1.378
peak=    3.935 closest distance to " CZ  PHE A 218 " =    1.180
peak=    3.935 closest distance to " O   HOH Z 303 " =    2.013
peak=    3.935 closest distance to " O   HOH Z  57 " =    2.240
peak=    3.931 closest distance to " ND2 ASN A 249 " =    0.850
peak=    3.930 closest distance to " CB  ALA A  10 " =    1.155
peak=    3.928 closest distance to " N   CYS A 260 " =    1.162
peak=    3.921 closest distance to " O   HOH Z  63 " =    2.345
peak=    3.898 closest distance to " O   HOH Z 117 " =    1.080
peak=    3.891 closest distance to " CB  VAL A 230 " =    1.295
peak=    3.878 closest distance to " O   HOH Z 316 " =    3.127
peak=    3.869 closest distance to " CB  ASP A 124 " =    0.978
peak=    3.855 closest distance to " CG2 ILE A 120 " =    1.146
peak=    3.852 closest distance to " N   GLN A  73 " =    1.162
peak=    3.849 closest distance to " NE2 GLN A  58 " =    5.638
peak=    3.847 closest distance to " CA  ASN A 285 " =    1.161
peak=    3.846 closest distance to " O   HOH Z 238 " =    1.613
peak=    3.840 closest distance to " CG2 THR A 221 " =    1.345
peak=    3.839 closest distance to " O   HOH Z  78 " =    1.864
peak=    3.820 closest distance to " N   GLY A 136 " =    1.111
peak=    3.818 closest distance to " O   HOH Z 272 " =    1.892
peak=    3.812 closest distance to " OE1 GLU A   2 " =    1.814
peak=    3.809 closest distance to " O   HOH Z 418 " =    1.287
peak=    3.797 closest distance to " O   HOH Z  30 " =    2.231
peak=    3.797 closest distance to " CG2 THR A 251 " =    1.701
peak=    3.794 closest distance to " O   HOH Z 427 " =    2.403
peak=    3.791 closest distance to " CB  ASN A 187 " =    1.079
peak=    3.783 closest distance to " ND2BASN A 224 " =    0.890
peak=    3.782 closest distance to " O   HOH Z 259 " =    2.340
peak=    3.774 closest distance to " O   HOH Z  52 " =    1.108
peak=    3.768 closest distance to " O   HOH Z 124 " =    1.417
peak=    3.763 closest distance to " O   HOH Z 358 " =    1.626
peak=    3.760 closest distance to " O   HOH Z 353 " =    2.095
peak=    3.751 closest distance to " OG BSER A 258 " =    1.104
peak=    3.742 closest distance to " CE3 TRP A 274 " =    1.376
peak=    3.740 closest distance to " O   HOH Z  88 " =    3.675
peak=    3.733 closest distance to " C   THR A  18 " =    1.058
peak=    3.726 closest distance to " N   GLY A 287 " =    0.904
peak=    3.725 closest distance to " O   HOH Z 196 " =    1.323
peak=    3.721 closest distance to " N   SER A  26 " =    1.015
peak=    3.718 closest distance to " O   HOH Z 287 " =    1.655
peak=    3.713 closest distance to " O   HOH Z 116 " =    1.588
peak=    3.712 closest distance to " O   HOH Z  43 " =    1.351
peak=    3.710 closest distance to " CG  GLN A 205 " =    1.120
peak=    3.710 closest distance to " O   THR A 220 " =    1.815
peak=    3.697 closest distance to " O   HOH Z  53 " =    2.202
peak=    3.690 closest distance to " CA  TRP A  92 " =    1.416
peak=    3.684 closest distance to " CD2 LEU A 228 " =    1.306
peak=    3.682 closest distance to " O   HOH Z 363 " =    1.155
peak=    3.676 closest distance to " O   HOH Z 426 " =    1.150
peak=    3.673 closest distance to " CB  SER A 271 " =    1.171
peak=    3.661 closest distance to " O   HOH Z  30 " =    1.334
peak=    3.660 closest distance to " CB  TRP A 266 " =    0.897
peak=    3.659 closest distance to " CG1BVAL A 121 " =    2.327
peak=    3.655 closest distance to " O   HOH Z  57 " =    1.433
peak=    3.642 closest distance to " CB  ASN A  60 " =    0.832
peak=    3.639 closest distance to " O   HOH Z 172 " =    1.751
peak=    3.638 closest distance to " N   SER A 210 " =    0.903
peak=    3.629 closest distance to " NZ  LYS A  48 " =    2.304
peak=    3.629 closest distance to " O   HOH Z 361 " =    1.874
peak=    3.628 closest distance to " CA  SER A  87 " =    0.861
peak=    3.626 closest distance to " CE2 TYR A 186 " =    0.925
peak=    3.614 closest distance to " CB  VAL A 202 " =    1.599
peak=    3.613 closest distance to " O   HOH Z 147 " =    1.725
peak=    3.611 closest distance to " CG  LEU A 228 " =    1.217
peak=    3.610 closest distance to " N   LEU A  25 " =    0.783
peak=    3.606 closest distance to " CB  GLU A 128 " =    1.076
peak=    3.600 closest distance to " O   HOH Z 133 " =    2.684
peak=    3.600 closest distance to " CA  ILE A 234 " =    1.197
peak=    3.597 closest distance to " O   HOH Z 185 " =    1.489
peak=    3.596 closest distance to " CB  GLU A   2 " =    1.045
peak=    3.595 closest distance to " O   HOH Z 279 " =    2.672
peak=    3.590 closest distance to " N   SER A  97 " =    0.856
peak=    3.583 closest distance to " O   HOH Z 411 " =    3.126
peak=    3.582 closest distance to " CZ3 TRP A 123 " =    1.579
peak=    3.577 closest distance to " CB  ALA A 114 " =    1.172
peak=    3.572 closest distance to " CA  LEU A 222 " =    1.126
peak=    3.568 closest distance to " O   HOH Z 414 " =    1.988
peak=    3.566 closest distance to " CB  ASN A 148 " =    1.427
peak=    3.564 closest distance to " CB  ARG A 138 " =    1.133
peak=    3.560 closest distance to " CB  ALA A 137 " =    1.004
peak=    3.560 closest distance to " CB  THR A   4 " =    1.061
peak=    3.558 closest distance to " N   SER A  63 " =    0.850
peak=    3.548 closest distance to " O   HOH Z 153 " =    3.375
peak=    3.543 closest distance to " O   HOH Z 217 " =    2.862
peak=    3.540 closest distance to " CB  MET A  47 " =    1.069
peak=    3.539 closest distance to " CA  TYR A  30 " =    1.064
peak=    3.534 closest distance to " O   HOH Z  51 " =    2.014
peak=    3.532 closest distance to " O   HOH Z 197 " =    2.148
peak=    3.530 closest distance to " O   HOH Z 103 " =    0.954
peak=    3.530 closest distance to " O   HOH Z 258 " =    1.179
peak=    3.527 closest distance to " O   HOH Z 260 " =    2.208
peak=    3.523 closest distance to " CG  LEU A   5 " =    1.181
peak=    3.521 closest distance to " CA  LEU A 282 " =    0.950
peak=    3.520 closest distance to " O   HOH Z 434 " =    1.342
peak=    3.518 closest distance to " N   GLU A   2 " =    1.494
peak=    3.518 closest distance to " CB  ALA A  43 " =    1.043
peak=    3.517 closest distance to " CA  THR A  42 " =    1.251
peak=    3.510 closest distance to " O   HOH Z 251 " =    1.950
peak=    3.509 closest distance to " CH2 TRP A 150 " =    0.995
peak=    3.507 closest distance to " CB  SER A  63 " =    1.463
peak=    3.505 closest distance to " NE2 GLN A  73 " =    1.538
peak=    3.504 closest distance to " C   ASN A 209 " =    1.682
peak=    3.503 closest distance to " O   HOH Z 371 " =    2.275
peak=    3.501 closest distance to " O   HOH Z 127 " =    1.135
peak=    3.498 closest distance to " CG1 ILE A 120 " =    1.294
peak=    3.495 closest distance to " ND2 ASN A  60 " =    2.930
peak=    3.490 closest distance to " O   HOH Z 381 " =    1.038
peak=    3.486 closest distance to " CG2 THR A 178 " =    1.469
peak=    3.485 closest distance to " O   HOH Z 244 " =    1.697
peak=    3.483 closest distance to " CB  SER A  62 " =    1.352
peak=    3.480 closest distance to " O   HOH Z  56 " =    2.085
peak=    3.479 closest distance to " CD ALYS A 290 " =    1.186
peak=    3.477 closest distance to " CG  PRO A 280 " =    1.028
peak=    3.476 closest distance to " N   VAL A 296 " =    1.909
peak=    3.470 closest distance to " CB  PRO A  54 " =    1.411
peak=    3.469 closest distance to " O   HOH Z  88 " =    3.658
peak=    3.468 closest distance to " O   VAL A 153 " =    1.130
peak=    3.463 closest distance to " O   HOH Z 110 " =    1.679
peak=    3.462 closest distance to " CA  ALA A 295 " =    0.964
peak=    3.459 closest distance to " O   HOH Z 167 " =    1.514
peak=    3.454 closest distance to " CA  GLN A  55 " =    1.077
peak=    3.443 closest distance to " N   LYS A 290 " =    1.133
peak=    3.443 closest distance to " CZ AARG A 102 " =    2.044
peak=    3.441 closest distance to " N   ASN A 142 " =    1.221
peak=    3.440 closest distance to " CG2 THR A 220 " =    1.264
peak=    3.438 closest distance to " O   HOH Z 146 " =    1.569
peak=    3.435 closest distance to " OD2 ASP A 270 " =    1.036
peak=    3.426 closest distance to " CA  MET A  47 " =    1.231
peak=    3.421 closest distance to " CB  ASN A  39 " =    0.929
peak=    3.421 closest distance to " O   HOH Z 407 " =    1.947
peak=    3.419 closest distance to " CB  GLU A 277 " =    1.070
peak=    3.410 closest distance to " O   HOH Z 385 " =    3.343
peak=    3.403 closest distance to " O  BHOH Z  74 " =    1.233
peak=    3.400 closest distance to " O   HOH Z 286 " =    1.560
peak=    3.393 closest distance to " OD1 ASN A  45 " =    1.467
peak=    3.391 closest distance to " N   ARG A  24 " =    0.865
peak=    3.387 closest distance to " O   HOH Z 258 " =    2.149
peak=    3.381 closest distance to " CA  SER A  12 " =    1.503
peak=    3.375 closest distance to " CA  ALA A 299 " =    0.970
peak=    3.375 closest distance to " O   HOH Z 236 " =    1.982
peak=    3.375 closest distance to " CD2 LEU A 297 " =    0.929
peak=    3.373 closest distance to " CB  ALA A 233 " =    1.219
peak=    3.372 closest distance to " CD  ARG A  66 " =    1.998
peak=    3.365 closest distance to " O   ASN A 142 " =    1.130
peak=    3.363 closest distance to " O   HOH Z 112 " =    0.969
peak=    3.362 closest distance to " OD1 ASN A  69 " =    3.017
peak=    3.357 closest distance to " CG1AVAL A  72 " =    1.522
peak=    3.356 closest distance to " CE1 PHE A  16 " =    1.093
peak=    3.353 closest distance to " O   HOH Z 220 " =    1.454
peak=    3.350 closest distance to " O   HOH Z 239 " =    1.561
peak=    3.348 closest distance to " O   HOH Z 281 " =    2.072
peak=    3.343 closest distance to " O   HOH Z  68 " =    2.126
peak=    3.340 closest distance to " O   HOH Z 429 " =    0.920
peak=    3.339 closest distance to " O   HOH Z 422 " =    0.998
peak=    3.339 closest distance to " O   HOH Z 183 " =    1.431
peak=    3.338 closest distance to " O   ARG A  14 " =    0.982
peak=    3.333 closest distance to " O   HOH Z 389 " =    1.481
peak=    3.330 closest distance to " CD1 LEU A 261 " =    1.473
peak=    3.329 closest distance to " CG  PRO A 213 " =    1.351
peak=    3.328 closest distance to " O   HOH Z 411 " =    3.659
peak=    3.323 closest distance to " O   HOH Z 423 " =    1.773
peak=    3.323 closest distance to " CA  PRO A  54 " =    1.199
peak=    3.322 closest distance to " O   HOH Z 257 " =    1.060
peak=    3.319 closest distance to " O   HOH Z  24 " =    2.035
peak=    3.318 closest distance to " CA  ALA A  51 " =    1.134
peak=    3.315 closest distance to " O   HOH Z 326 " =    1.797
peak=    3.315 closest distance to " CG  ARG A 156 " =    1.292
peak=    3.310 closest distance to " CG2 THR A 294 " =    1.225
peak=    3.309 closest distance to " O   HOH Z 368 " =    1.844
peak=    3.309 closest distance to " O   HOH Z 392 " =    1.299
peak=    3.308 closest distance to " CA  ALA A 160 " =    1.203
peak=    3.307 closest distance to " O   ALA A 165 " =    1.327
peak=    3.307 closest distance to " CA  ASN A 284 " =    0.909
peak=    3.306 closest distance to " OD1 ASP A 298 " =    2.365
peak=    3.306 closest distance to " O   HOH Z 380 " =    2.165
peak=    3.303 closest distance to " NZ  LYS A 193 " =    1.356
peak=    3.303 closest distance to " O   HOH Z 423 " =    1.392
peak=    3.303 closest distance to " CA  CYS A 201 " =    1.183
peak=    3.297 closest distance to " O   HOH Z 104 " =    1.656
peak=    3.297 closest distance to " CA  ALA A 184 " =    1.877
peak=    3.296 closest distance to " CG2 THR A 246 " =    1.690
peak=    3.295 closest distance to " O   HOH Z 118 " =    3.504
peak=    3.292 closest distance to " O   HOH Z 369 " =    1.318
peak=    3.291 closest distance to " OE1 GLN A 278 " =    1.448
peak=    3.289 closest distance to " N   ASN A  74 " =    0.832
peak=    3.288 closest distance to " CG  GLN A  11 " =    2.114
peak=    3.285 closest distance to " O   HOH Z  26 " =    1.792
peak=    3.285 closest distance to " CG2 ILE A 234 " =    1.074
peak=    3.282 closest distance to " CB  ALA A 184 " =    1.093
peak=    3.282 closest distance to " O   HOH Z  61 " =    1.406
peak=    3.282 closest distance to " N   GLY A 302 " =    1.011
peak=    3.281 closest distance to " NH2 ARG A  24 " =    0.770
peak=    3.272 closest distance to " CD2 LEU A 237 " =    0.888
peak=    3.271 closest distance to " CB  GLN A 223 " =    1.428
peak=    3.268 closest distance to " CD2 LEU A 143 " =    1.537
peak=    3.267 closest distance to " O   HOH Z  49 " =    1.155
peak=    3.266 closest distance to " O   HOH Z 119 " =    1.586
peak=    3.264 closest distance to " CD1 PHE A 283 " =    1.293
peak=    3.261 closest distance to " CG1AVAL A 121 " =    0.830
peak=    3.259 closest distance to " CE3 TRP A  85 " =    0.971
peak=    3.255 closest distance to " CD  ARG A 269 " =    0.949
peak=    3.255 closest distance to " NH2 ARG A  36 " =    1.224
peak=    3.253 closest distance to " CA  GLU A 152 " =    1.026
peak=    3.249 closest distance to " O   HOH Z 184 " =    1.930
peak=    3.247 closest distance to " CD2 TYR A 169 " =    1.551
peak=    3.245 closest distance to " CE1 TYR A  15 " =    1.221
peak=    3.242 closest distance to " OD2 ASP A 286 " =    2.545
peak=    3.240 closest distance to " CG  ARG A 159 " =    0.739
peak=    3.234 closest distance to " O   GLU A 128 " =    2.113
peak=    3.233 closest distance to " O   HOH Z 353 " =    1.801
peak=    3.230 closest distance to " CB  SER A 273 " =    0.968
peak=    3.230 closest distance to " NE AARG A 275 " =    1.766
peak=    3.230 closest distance to " O   TYR A 116 " =    1.084
peak=    3.219 closest distance to " NZ  LYS A  76 " =    1.447
peak=    3.218 closest distance to " CB  LEU A 228 " =    1.484
peak=    3.216 closest distance to " CB  ASN A 285 " =    1.073
peak=    3.216 closest distance to " N   ARG A 156 " =    1.364
peak=    3.215 closest distance to " CG  GLN A 278 " =    3.985
peak=    3.213 closest distance to " O   HOH Z 115 " =    1.701
peak=    3.209 closest distance to " CB  ALA A 244 " =    0.970
peak=    3.206 closest distance to " O   HOH Z 425 " =    1.461
peak=    3.204 closest distance to " ND2 ASN A 284 " =    0.919
peak=    3.204 closest distance to " O   HOH Z  39 " =    1.331
peak=    3.202 closest distance to " O   HOH Z 357 " =    1.448
peak=    3.198 closest distance to " C   GLY A 302 " =    2.537
peak=    3.194 closest distance to " O   HOH Z 156 " =    3.041
peak=    3.193 closest distance to " O   HOH Z 158 " =    2.726
peak=    3.191 closest distance to " N   ASN A 285 " =    0.763
peak=    3.186 closest distance to " O   HOH Z 265 " =    1.649
peak=    3.185 closest distance to " CD2 LEU A 101 " =    1.340
peak=    3.183 closest distance to " O   HOH Z 371 " =    2.777
peak=    3.183 closest distance to " O   HOH Z 193 " =    1.903
peak=    3.183 closest distance to " O   HOH Z 421 " =    3.001
peak=    3.180 closest distance to " O   HOH Z 128 " =    2.137
peak=    3.178 closest distance to " O   HOH Z 240 " =    1.891
peak=    3.177 closest distance to " O   HOH Z  81 " =    0.933
peak=    3.175 closest distance to " NZ  LYS A 117 " =    1.339
peak=    3.174 closest distance to " CZ  PHE A 192 " =    0.910
peak=    3.171 closest distance to " CB  ALA A 248 " =    1.705
peak=    3.167 closest distance to " CB  GLU A 236 " =    1.174
peak=    3.164 closest distance to " O   HOH Z 328 " =    2.287
peak=    3.161 closest distance to " CG2 ILE A 239 " =    1.864
peak=    3.161 closest distance to " O   GLY A 211 " =    1.158
peak=    3.161 closest distance to " O   HOH Z  92 " =    1.150
peak=    3.159 closest distance to " N   ALA A 292 " =    1.086
peak=    3.158 closest distance to " CA  ARG A 195 " =    1.336
peak=    3.154 closest distance to " CD  GLN A 240 " =    1.911
peak=    3.153 closest distance to " CE1 PHE A 225 " =    0.963
peak=    3.153 closest distance to " O   HOH Z 332 " =    1.523
peak=    3.152 closest distance to " NH2AARG A 275 " =    4.056
peak=    3.152 closest distance to " OD1 ASP A 286 " =    1.078
peak=    3.148 closest distance to " O   SER A 164 " =    1.709
peak=    3.146 closest distance to " OD1 ASP A  65 " =    1.950
peak=    3.142 closest distance to " O   HOH Z 317 " =    2.501
peak=    3.139 closest distance to " O   HOH Z 106 " =    2.660
peak=    3.138 closest distance to " O   GLY A 302 " =    1.581
peak=    3.137 closest distance to " OD1 ASN A 217 " =    1.539
peak=    3.134 closest distance to " CG  GLU A   2 " =    1.064
peak=    3.131 closest distance to " O   HOH Z 368 " =    3.200
peak=    3.128 closest distance to " O   HOH Z   7 " =    3.122
peak=    3.125 closest distance to " OG BSER A  12 " =    0.839
peak=    3.123 closest distance to " CB  SER A 276 " =    1.450
peak=    3.121 closest distance to " CB  GLU A 152 " =    1.312
peak=    3.120 closest distance to " CB  LYS A 289 " =    1.043
peak=    3.120 closest distance to " O   HOH Z 123 " =    1.838
peak=    3.115 closest distance to " N   THR A 294 " =    1.114
peak=    3.114 closest distance to " CD1 LEU A 281 " =    1.108
peak=    3.113 closest distance to " O   HOH Z 204 " =    1.482
peak=    3.108 closest distance to " O   SER A 288 " =    1.091
peak=    3.107 closest distance to " O   THR A  52 " =    2.025
peak=    3.103 closest distance to " O   ILE A  20 " =    1.898
peak=    3.103 closest distance to " O   ALA A 291 " =    1.686
peak=    3.102 closest distance to " OD1 ASN A 249 " =    1.128
peak=    3.098 closest distance to " O   HOH Z 132 " =    1.336
peak=    3.098 closest distance to " OE2 GLU A 277 " =    2.194
peak=    3.096 closest distance to " CD2 LEU A 300 " =    1.396
peak=    3.089 closest distance to " CD  GLU A   2 " =    2.191
peak=    3.086 closest distance to " CB  GLN A  89 " =    1.181
peak=    3.081 closest distance to " CZ3 TRP A  70 " =    0.979
peak=    3.049 closest distance to " CB  ALA A   8 " =    1.020
peak=    3.046 closest distance to " CA  ASP A 149 " =    1.445
peak=    3.030 closest distance to " NH1 ARG A  36 " =    2.249
peak=    3.027 closest distance to " CB  PHE A 283 " =    1.043

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 206         
Filter by distance & map next to the model:
   mapped sites are within: 0.471 - 5.536
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 203 from: 206
   mapped sites are within: 0.702 - 5.536

peak=   -6.014 closest distance to " CD  ARG A 138 " =    1.094
peak=   -4.680 closest distance to " CG  MET A 105 " =    0.940
peak=   -4.510 closest distance to " CG2 VAL A 230 " =    0.899
peak=   -4.424 closest distance to " O   HOH Z 163 " =    1.601
peak=   -4.282 closest distance to " O   PRO A 198 " =    1.223
peak=   -4.258 closest distance to " CD  ARG A  14 " =    3.054
peak=   -4.218 closest distance to " CG BLYS A 290 " =    0.702
peak=   -4.191 closest distance to " OG1 THR A 157 " =    1.453
peak=   -4.162 closest distance to " CB  ASP A  27 " =    2.634
peak=   -4.110 closest distance to " O   ALA A  51 " =    1.407
peak=   -4.070 closest distance to " CG2 ILE A 120 " =    1.155
peak=   -4.018 closest distance to " O   THR A 178 " =    0.938
peak=   -4.017 closest distance to " O   ASP A 191 " =    1.936
peak=   -3.955 closest distance to " OG  SER A  97 " =    2.121
peak=   -3.941 closest distance to " O   HOH Z 255 " =    0.850
peak=   -3.931 closest distance to " OE1 GLN A  88 " =    0.961
peak=   -3.921 closest distance to " O   TRP A  70 " =    1.398
peak=   -3.902 closest distance to " CB  PHE A 130 " =    1.066
peak=   -3.890 closest distance to " O   HOH Z 381 " =    1.067
peak=   -3.863 closest distance to " O   HOH Z 135 " =    0.915
peak=   -3.844 closest distance to " O   HOH Z  39 " =    0.816
peak=   -3.842 closest distance to " OD2 ASP A 272 " =    1.455
peak=   -3.827 closest distance to " CG1 VAL A 296 " =    0.706
peak=   -3.823 closest distance to " NE2 GLN A  55 " =    0.763
peak=   -3.806 closest distance to " C   ASP A  50 " =    1.663
peak=   -3.791 closest distance to " O   SER A   3 " =    2.268
peak=   -3.788 closest distance to " O   SER A 135 " =    1.331
peak=   -3.776 closest distance to " O   HOH Z 275 " =    1.807
peak=   -3.773 closest distance to " CD2 LEU A   5 " =    0.808
peak=   -3.755 closest distance to " NE1 TRP A 179 " =    1.164
peak=   -3.749 closest distance to " O   HOH Z 286 " =    1.627
peak=   -3.745 closest distance to " O   LEU A 101 " =    1.193
peak=   -3.745 closest distance to " O   GLY A  80 " =    2.423
peak=   -3.738 closest distance to " CD2 TYR A 116 " =    2.188
peak=   -3.732 closest distance to " O   HOH Z 385 " =    1.173
peak=   -3.703 closest distance to " OD1 ASN A 249 " =    1.360
peak=   -3.691 closest distance to " CD2 TYR A 169 " =    2.353
peak=   -3.691 closest distance to " O   HOH Z 231 " =    0.710
peak=   -3.671 closest distance to " ND2BASN A 224 " =    1.271
peak=   -3.670 closest distance to " O   HOH Z 257 " =    1.126
peak=   -3.660 closest distance to " N   PRO A  54 " =    1.050
peak=   -3.653 closest distance to " OG  SER A  63 " =    1.396
peak=   -3.641 closest distance to " O   HOH Z 216 " =    1.688
peak=   -3.628 closest distance to " O   HOH Z 313 " =    1.056
peak=   -3.622 closest distance to " O   HOH Z 102 " =    1.958
peak=   -3.610 closest distance to " O   HOH Z 389 " =    2.354
peak=   -3.604 closest distance to " CA  HIS A  86 " =    2.114
peak=   -3.601 closest distance to " O   HOH Z 435 " =    2.292
peak=   -3.596 closest distance to " NH2AARG A 275 " =    5.536
peak=   -3.593 closest distance to " O   ALA A 226 " =    1.295
peak=   -3.588 closest distance to " OE1 GLN A  58 " =    5.325
peak=   -3.588 closest distance to " CE2 TYR A  30 " =    2.561
peak=   -3.574 closest distance to " O   HOH Z 139 " =    2.007
peak=   -3.568 closest distance to " NH1 ARG A 138 " =    0.984
peak=   -3.563 closest distance to " O   HOH Z 211 " =    1.384
peak=   -3.551 closest distance to " CA  GLY A  35 " =    1.789
peak=   -3.549 closest distance to " OG BSER A 134 " =    1.841
peak=   -3.545 closest distance to " C   PHE A 155 " =    0.879
peak=   -3.544 closest distance to " O   HOH Z 245 " =    0.865
peak=   -3.533 closest distance to " O   HOH Z 186 " =    1.524
peak=   -3.529 closest distance to " O   HOH Z  54 " =    0.841
peak=   -3.526 closest distance to " O   ALA A  10 " =    1.466
peak=   -3.521 closest distance to " O   HOH Z 352 " =    1.634
peak=   -3.517 closest distance to " CD  GLU A 277 " =    2.577
peak=   -3.502 closest distance to " CB  ASN A 285 " =    2.036
peak=   -3.501 closest distance to " O   ARG A 145 " =    1.620
peak=   -3.500 closest distance to " O   HOH Z 404 " =    1.001
peak=   -3.493 closest distance to " O   GLN A  11 " =    1.598
peak=   -3.493 closest distance to " O   HOH Z  56 " =    0.796
peak=   -3.478 closest distance to " NE  ARG A  79 " =    0.999
peak=   -3.469 closest distance to " CB  ALA A   9 " =    2.725
peak=   -3.466 closest distance to " N   THR A  29 " =    1.042
peak=   -3.463 closest distance to " CD2 TRP A 150 " =    1.444
peak=   -3.462 closest distance to " O   SER A 271 " =    1.376
peak=   -3.462 closest distance to " CG  PRO A 213 " =    2.153
peak=   -3.454 closest distance to " NE2 GLN A 223 " =    1.504
peak=   -3.453 closest distance to " CG  ASN A 284 " =    1.188
peak=   -3.447 closest distance to " CZ  ARG A  24 " =    2.023
peak=   -3.446 closest distance to " CG  ASP A  50 " =    1.002
peak=   -3.444 closest distance to " O   PHE A 218 " =    1.641
peak=   -3.419 closest distance to " O   HOH Z 300 " =    2.329
peak=   -3.415 closest distance to " OD1 ASN A  60 " =    1.370
peak=   -3.412 closest distance to " N   GLN A  11 " =    1.040
peak=   -3.410 closest distance to " OG  SER A 276 " =    0.858
peak=   -3.406 closest distance to " CB  PHE A 208 " =    2.201
peak=   -3.403 closest distance to " O   ALA A  84 " =    1.621
peak=   -3.395 closest distance to " OE1 GLU A  44 " =    1.699
peak=   -3.395 closest distance to " N   GLU A 277 " =    1.380
peak=   -3.394 closest distance to " O   ASP A 286 " =    0.965
peak=   -3.394 closest distance to " CB  ALA A 248 " =    1.925
peak=   -3.391 closest distance to " O   GLU A 277 " =    2.289
peak=   -3.391 closest distance to " CA  GLY A 133 " =    2.039
peak=   -3.388 closest distance to " CA  SER A  63 " =    0.973
peak=   -3.385 closest distance to " CA  GLY A  57 " =    2.147
peak=   -3.378 closest distance to " O   SER A 245 " =    1.441
peak=   -3.377 closest distance to " O   HOH Z 177 " =    2.679
peak=   -3.375 closest distance to " NE1 TRP A 177 " =    1.813
peak=   -3.375 closest distance to " CB  ASN A  39 " =    2.266
peak=   -3.373 closest distance to " O   HOH Z  51 " =    0.916
peak=   -3.366 closest distance to " CD1 LEU A   5 " =    2.631
peak=   -3.365 closest distance to " CB  ARG A 138 " =    1.290
peak=   -3.349 closest distance to " O   HOH Z 290 " =    1.273
peak=   -3.347 closest distance to " N   SER A  26 " =    1.009
peak=   -3.346 closest distance to " N   ARG A 275 " =    1.242
peak=   -3.340 closest distance to " OG  SER A  87 " =    1.126
peak=   -3.339 closest distance to " OG  SER A   3 " =    1.456
peak=   -3.339 closest distance to " O   HOH Z  24 " =    1.318
peak=   -3.339 closest distance to " C   ASP A  50 " =    1.251
peak=   -3.338 closest distance to " N   SER A  12 " =    1.090
peak=   -3.336 closest distance to " OH  TYR A 169 " =    0.994
peak=   -3.335 closest distance to " O   LYS A  76 " =    1.187
peak=   -3.334 closest distance to " O   GLY A  80 " =    2.423
peak=   -3.333 closest distance to " O   HOH Z 411 " =    4.838
peak=   -3.333 closest distance to " CG  GLN A  88 " =    0.871
peak=   -3.331 closest distance to " ND2 ASN A 209 " =    1.786
peak=   -3.330 closest distance to " CZ  ARG A  66 " =    2.332
peak=   -3.327 closest distance to " O   HOH Z 126 " =    1.743
peak=   -3.319 closest distance to " O   GLY A  98 " =    2.160
peak=   -3.318 closest distance to " CA  VAL A 296 " =    1.305
peak=   -3.314 closest distance to " OE2 GLU A 277 " =    3.547
peak=   -3.313 closest distance to " OD2 ASP A 140 " =    0.918
peak=   -3.312 closest distance to " O   LEU A 222 " =    1.584
peak=   -3.307 closest distance to " O   HOH Z 390 " =    2.265
peak=   -3.300 closest distance to " O   ARG A 275 " =    0.801
peak=   -3.299 closest distance to " CG2 ILE A 151 " =    2.367
peak=   -3.297 closest distance to " CB  ASP A  50 " =    2.160
peak=   -3.291 closest distance to " OG1 THR A 178 " =    1.145
peak=   -3.287 closest distance to " O   HOH Z  95 " =    1.530
peak=   -3.287 closest distance to " CB  ALA A 291 " =    1.610
peak=   -3.285 closest distance to " O   HOH Z 200 " =    3.610
peak=   -3.283 closest distance to " CB  ASN A 301 " =    1.894
peak=   -3.282 closest distance to " N   LYS A 290 " =    1.017
peak=   -3.280 closest distance to " OG  SER A  26 " =    0.954
peak=   -3.275 closest distance to " CD  LYS A 289 " =    2.258
peak=   -3.269 closest distance to " ND2 ASN A 249 " =    1.949
peak=   -3.267 closest distance to " O   HOH Z 314 " =    1.198
peak=   -3.265 closest distance to " O   HOH Z 166 " =    2.161
peak=   -3.264 closest distance to " O   GLN A  73 " =    0.905
peak=   -3.258 closest distance to " O   HOH Z 431 " =    1.160
peak=   -3.256 closest distance to " CD  GLN A  77 " =    1.268
peak=   -3.256 closest distance to " CG  PRO A 163 " =    2.378
peak=   -3.256 closest distance to " O   HOH Z  60 " =    1.594
peak=   -3.245 closest distance to " CA  GLY A  57 " =    2.073
peak=   -3.244 closest distance to " O   HOH Z 359 " =    1.813
peak=   -3.238 closest distance to " CD  LYS A 166 " =    2.633
peak=   -3.237 closest distance to " O   HOH Z 111 " =    1.803
peak=   -3.226 closest distance to " CA  GLY A 203 " =    2.392
peak=   -3.217 closest distance to " O   HOH Z 207 " =    2.196
peak=   -3.217 closest distance to " OD2 ASP A 270 " =    0.983
peak=   -3.209 closest distance to " N   ASN A 285 " =    1.093
peak=   -3.208 closest distance to " N   GLY A 287 " =    0.932
peak=   -3.205 closest distance to " O   GLY A 136 " =    1.593
peak=   -3.205 closest distance to " O   HOH Z 280 " =    1.716
peak=   -3.201 closest distance to " O   GLY A 287 " =    2.274
peak=   -3.200 closest distance to " O   HOH Z  52 " =    1.948
peak=   -3.200 closest distance to " O   HOH Z  35 " =    4.504
peak=   -3.199 closest distance to " O   HOH Z 201 " =    1.501
peak=   -3.194 closest distance to " CA  ILE A 120 " =    1.115
peak=   -3.194 closest distance to " ND2 ASN A 173 " =    1.837
peak=   -3.192 closest distance to " CD1 TRP A  85 " =    1.158
peak=   -3.192 closest distance to " N   VAL A 189 " =    1.671
peak=   -3.189 closest distance to " C   PHE A  59 " =    1.000
peak=   -3.182 closest distance to " O   THR A 178 " =    1.050
peak=   -3.178 closest distance to " O   HOH Z  54 " =    1.033
peak=   -3.177 closest distance to " OG  SER A 206 " =    1.970
peak=   -3.177 closest distance to " CG  HIS A 108 " =    0.964
peak=   -3.173 closest distance to " O   HOH Z 420 " =    4.668
peak=   -3.171 closest distance to " CA  ASN A 110 " =    0.995
peak=   -3.169 closest distance to " C   ILE A 239 " =    1.852
peak=   -3.168 closest distance to " CA  LEU A 143 " =    1.027
peak=   -3.168 closest distance to " O   ASP A  65 " =    1.231
peak=   -3.165 closest distance to " O   GLN A  77 " =    2.056
peak=   -3.163 closest distance to " CD  GLU A  44 " =    1.056
peak=   -3.160 closest distance to " O   HOH Z 401 " =    1.044
peak=   -3.155 closest distance to " C   VAL A  72 " =    0.876
peak=   -3.152 closest distance to " O   HOH Z  14 " =    1.472
peak=   -3.151 closest distance to " CG  ARG A 219 " =    2.353
peak=   -3.147 closest distance to " O   MET A  47 " =    2.711
peak=   -3.144 closest distance to " N   GLN A  55 " =    1.290
peak=   -3.143 closest distance to " CD  GLU A 277 " =    1.131
peak=   -3.140 closest distance to " O   HOH Z 251 " =    4.636
peak=   -3.137 closest distance to " O   HOH Z 368 " =    1.117
peak=   -3.136 closest distance to " O   HOH Z 372 " =    1.538
peak=   -3.134 closest distance to " OD1 ASN A 301 " =    1.810
peak=   -3.131 closest distance to " O   HOH Z 368 " =    2.048
peak=   -3.121 closest distance to " ND2 ASN A 285 " =    1.963
peak=   -3.119 closest distance to " O   HOH Z 155 " =    0.987
peak=   -3.111 closest distance to " OD1 ASP A 107 " =    1.117
peak=   -3.110 closest distance to " O   SER A 210 " =    1.333
peak=   -3.107 closest distance to " O   HOH Z 420 " =    2.807
peak=   -3.102 closest distance to " O   HOH Z  60 " =    1.556
peak=   -3.101 closest distance to " O   HOH Z 172 " =    2.434
peak=   -3.100 closest distance to " O   PRO A 163 " =    1.993
peak=   -3.099 closest distance to " O   HOH Z 221 " =    1.063
peak=   -3.091 closest distance to " CD1 PHE A  59 " =    2.100
peak=   -3.090 closest distance to " CG  LEU A 228 " =    0.915
peak=   -3.087 closest distance to " N   ARG A 138 " =    1.615
peak=   -3.060 closest distance to " N   SER A 276 " =    1.072
peak=   -3.052 closest distance to " ND2 ASN A  74 " =    0.909
peak=   -3.047 closest distance to " O   HOH Z 274 " =    3.367
peak=   -3.041 closest distance to " O   HOH Z 257 " =    1.922
peak=   -3.023 closest distance to " O   HOH Z 329 " =    1.070
peak=   -3.017 closest distance to " N   ALA A 248 " =    1.976

================= 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    :  0.5014 0.4964   6.305722e+00   6.294375e+00
   1_bss:  0.4931 0.4836   6.301293e+00   6.287878e+00
   1_xyz:  0.4316 0.4554   6.238381e+00   6.263884e+00
   1_adp:  0.3956 0.4578   6.202671e+00   6.264776e+00
   1_occ:  0.3952 0.4575   6.202235e+00   6.264920e+00
   2_bss:  0.3936 0.4544   6.202751e+00   6.264080e+00
   2_xyz:  0.3383 0.4183   6.090608e+00   6.207464e+00
   2_adp:  0.3207 0.4062   6.064523e+00   6.189077e+00
   2_occ:  0.3206 0.4059   6.064259e+00   6.189075e+00
   3_bss:  0.3207 0.4043   6.063664e+00   6.187787e+00
   3_xyz:  0.2771 0.3505   5.939031e+00   6.086316e+00
   3_adp:  0.2661 0.3437   5.915846e+00   6.072799e+00
   3_occ:  0.2658 0.3432   5.914198e+00   6.071007e+00
   4_bss:  0.2653 0.3428   5.914330e+00   6.070447e+00
   4_xyz:  0.2164 0.2837   5.726100e+00   5.914801e+00
   4_adp:  0.1873 0.2542   5.608431e+00   5.828483e+00
   4_occ:  0.1872 0.2542   5.608159e+00   5.828469e+00
   5_bss:  0.1870 0.2545   5.607866e+00   5.828875e+00
   5_xyz:  0.1629 0.2277   5.492493e+00   5.731002e+00
   5_adp:  0.1551 0.2126   5.443842e+00   5.670259e+00
   5_occ:  0.1550 0.2124   5.443057e+00   5.669454e+00
   5_bss:  0.1554 0.2124   5.443306e+00   5.668746e+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:  0.354   6.674   7.749   9.286   7.606   0.000   0.000   0.000
   1_xyz:  0.354   6.674   7.749   9.286   7.606   0.000   0.000   0.000
   1_adp:  0.354   6.674   7.749   9.286   7.606   0.000   0.000   0.000
   1_occ:  0.354   6.674   7.749   9.286   7.606   0.000   0.000   0.000
   2_bss:  0.361  44.833   4.197   4.985   3.793   0.000   0.000   0.000
   2_xyz:  0.361  44.833   4.197   4.985   3.793   0.000   0.000   0.000
   2_adp:  0.361  44.833   4.197   4.985   3.793   0.000   0.000   0.000
   2_occ:  0.361  44.833   4.197   4.985   3.793   0.000   0.000   0.000
   3_bss:  0.326  50.347   2.876   3.022   3.291   0.000   0.000   0.000
   3_xyz:  0.326  50.347   2.876   3.022   3.291   0.000   0.000   0.000
   3_adp:  0.326  50.347   2.876   3.022   3.291   0.000   0.000   0.000
   3_occ:  0.326  50.347   2.876   3.022   3.291   0.000   0.000   0.000
   4_bss:  0.337  50.347   1.672   1.636   2.413   0.000   0.000   0.000
   4_xyz:  0.337  50.347   1.672   1.636   2.413   0.000   0.000   0.000
   4_adp:  0.337  50.347   1.672   1.636   2.413   0.000   0.000   0.000
   4_occ:  0.337  50.347   1.672   1.636   2.413   0.000   0.000   0.000
   5_bss:  0.311  57.158   1.252   0.625   2.172   0.000   0.000   0.000
   5_xyz:  0.311  57.158   1.252   0.625   2.172   0.000   0.000   0.000
   5_adp:  0.311  57.158   1.252   0.625   2.172   0.000   0.000   0.000
   5_occ:  0.311  57.158   1.252   0.625   2.172   0.000   0.000   0.000
   5_bss:  0.322  60.004  -0.081  -0.820   0.901   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  63.208 0.3521  0.4277    81593.551
   1_bss:  62.523 0.3605  0.5538    80224.292
   1_xyz:  57.184 0.4286  0.6444    69461.426
   1_adp:  57.337 0.4262  0.7016    70006.210
   1_occ:  57.354 0.4260  0.7010    70175.865
   2_bss:  56.863 0.4322  0.6285    69344.500
   2_xyz:  49.349 0.5264  0.7612    53570.265
   2_adp:  46.694 0.5601  0.8041    50085.866
   2_occ:  46.717 0.5598  0.8030    50041.674
   3_bss:  46.400 0.5635  0.7730    49462.912
   3_xyz:  37.897 0.6665  0.8964    35123.253
   3_adp:  36.779 0.6800  0.9207    33681.934
   3_occ:  36.738 0.6803  0.9196    33486.387
   4_bss:  36.674 0.6811  0.8837    33394.933
   4_xyz:  29.293 0.7637  0.9579    21270.089
   4_adp:  25.713 0.8027  0.9696    16956.569
   4_occ:  25.707 0.8027  0.9694    16937.502
   5_bss:  25.720 0.8027  0.9504    16969.733
   5_xyz:  22.712 0.8335  0.9699    13486.713
   5_adp:  20.786 0.8537  0.9743    11942.702
   5_occ:  20.758 0.8539  0.9741    11904.751
   5_bss:  20.736 0.8541  0.9622    11870.186
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3603e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3603e+01
   1_xyz:   1.718  0.014  0.108 18.521  0.007  4.106   1.5044e-01
   1_adp:   1.718  0.014  0.108 18.521  0.007  4.106   1.5044e-01
   1_occ:   1.718  0.014  0.108 18.521  0.007  4.106   1.5044e-01
   2_bss:   1.718  0.014  0.108 18.521  0.007  4.106   1.5044e-01
   2_xyz:   1.334  0.010  0.093 17.245  0.006  4.104   1.1553e-01
   2_adp:   1.334  0.010  0.093 17.245  0.006  4.104   1.1553e-01
   2_occ:   1.334  0.010  0.093 17.245  0.006  4.104   1.1553e-01
   3_bss:   1.334  0.010  0.093 17.245  0.006  4.104   1.1553e-01
   3_xyz:   1.047  0.007  0.073 15.612  0.004  4.117   7.2513e-02
   3_adp:   1.047  0.007  0.073 15.612  0.004  4.117   7.2513e-02
   3_occ:   1.047  0.007  0.073 15.612  0.004  4.117   7.2513e-02
   4_bss:   1.047  0.007  0.073 15.612  0.004  4.117   7.2513e-02
   4_xyz:   1.131  0.009  0.083 15.834  0.004  4.106   8.1433e-02
   4_adp:   1.131  0.009  0.083 15.834  0.004  4.106   8.1433e-02
   4_occ:   1.131  0.009  0.083 15.834  0.004  4.106   8.1433e-02
   5_bss:   1.131  0.009  0.083 15.834  0.004  4.106   8.1433e-02
   5_xyz:   0.904  0.005  0.065 15.115  0.003  4.113   5.3237e-02
   5_adp:   0.904  0.005  0.065 15.115  0.003  4.113   5.3237e-02
   5_occ:   0.904  0.005  0.065 15.115  0.003  4.113   5.3237e-02
   5_bss:   0.904  0.005  0.065 15.115  0.003  4.113   5.3237e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9455e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9455e+00
   1_xyz:  13.143  0.194  0.416 86.543  0.035  2.131   1.0242e-01
   1_adp:  13.143  0.194  0.416 86.543  0.035  2.131   1.0242e-01
   1_occ:  13.143  0.194  0.416 86.543  0.035  2.131   1.0242e-01
   2_bss:  13.143  0.194  0.416 86.543  0.035  2.131   1.0242e-01
   2_xyz:   7.918  0.096  0.301 82.156  0.059  1.816   6.9865e-02
   2_adp:   7.918  0.096  0.301 82.156  0.059  1.816   6.9865e-02
   2_occ:   7.918  0.096  0.301 82.156  0.059  1.816   6.9865e-02
   3_bss:   7.918  0.096  0.301 82.156  0.059  1.816   6.9865e-02
   3_xyz:   6.956  0.042  0.229 78.450  0.049  2.255   1.1995e-01
   3_adp:   6.956  0.042  0.229 78.450  0.049  2.255   1.1995e-01
   3_occ:   6.956  0.042  0.229 78.450  0.049  2.255   1.1995e-01
   4_bss:   6.956  0.042  0.229 78.450  0.049  2.255   1.1995e-01
   4_xyz:   7.290  0.044  0.300 86.967  0.028  2.130   6.7673e-02
   4_adp:   7.290  0.044  0.300 86.967  0.028  2.130   6.7673e-02
   4_occ:   7.290  0.044  0.300 86.967  0.028  2.130   6.7673e-02
   5_bss:   7.290  0.044  0.300 86.967  0.028  2.130   6.7673e-02
   5_xyz:   7.320  0.045  0.223 79.997  0.042  2.365   3.2969e-02
   5_adp:   7.320  0.045  0.223 79.997  0.042  2.365   3.2969e-02
   5_occ:   7.320  0.045  0.223 79.997  0.042  2.365   3.2969e-02
   5_bss:   7.320  0.045  0.223 79.997  0.042  2.365   3.2969e-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:  84.33   0.00  15.62  82.74   0.00  14.26  84.33   0.00  23.02
   1_occ:  84.33   0.00  15.62  82.74   0.00  14.26  84.33   0.00  23.02
   2_bss:  84.33   0.00  15.62  82.74   0.00  14.26  84.33   0.00  23.02
   2_xyz:  84.33   0.00  15.62  82.74   0.00  14.26  84.33   0.00  23.02
   2_adp:  79.70   0.00  14.89  73.73   0.00  12.82  79.70   0.00  26.17
   2_occ:  79.70   0.00  14.89  73.73   0.00  12.82  79.70   0.00  26.17
   3_bss:  79.70   0.00  14.89  73.73   0.00  12.82  79.70   0.00  26.17
   3_xyz:  79.70   0.00  14.89  73.73   0.00  12.82  79.70   0.00  26.17
   3_adp: 181.60   0.00  15.26 181.60   0.00  12.81  78.54   0.00  28.61
   3_occ: 181.60   0.00  15.26 181.60   0.00  12.81  78.54   0.00  28.61
   4_bss: 181.60   0.00  15.26 181.60   0.00  12.81  78.54   0.00  28.61
   4_xyz: 181.60   0.00  15.26 181.60   0.00  12.81  78.54   0.00  28.61
   4_adp:  97.23   0.00  16.70  90.33   0.00  11.74  97.23   1.03  43.71
   4_occ:  97.23   0.00  16.70  90.33   0.00  11.74  97.23   1.03  43.71
   5_bss:  97.23   0.00  16.70  90.33   0.00  11.74  97.23   1.03  43.71
   5_xyz:  97.23   0.00  16.70  90.33   0.00  11.74  97.23   1.03  43.71
   5_adp:  97.35   0.00  15.85  97.35   0.00  10.78  97.12   3.28  43.42
   5_occ:  97.35   0.00  15.85  97.35   0.00  10.78  97.12   3.28  43.42
   5_bss:  98.36   1.01  16.85  98.36   1.01  11.79  98.13   4.28  44.43
------------------------------------------------------------------------
 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:    1.291    0.005    0.412
   1_adp:    1.291    0.005    0.412
   1_occ:    1.291    0.005    0.412
   2_bss:    1.291    0.005    0.412
   2_xyz:    1.579    0.063    0.604
   2_adp:    1.579    0.063    0.604
   2_occ:    1.579    0.063    0.604
   3_bss:    1.579    0.063    0.604
   3_xyz:    1.722    0.046    0.679
   3_adp:    1.722    0.046    0.679
   3_occ:    1.722    0.046    0.679
   4_bss:    1.722    0.046    0.679
   4_xyz:    2.108    0.041    0.830
   4_adp:    2.108    0.041    0.830
   4_occ:    2.108    0.041    0.830
   5_bss:    2.108    0.041    0.830
   5_xyz:    2.241    0.034    0.861
   5_adp:    2.241    0.034    0.861
   5_occ:    2.241    0.034    0.861
   5_bss:    2.241    0.034    0.861
------------------------------------------------------------------------

CPU time actual refinement: 297.79


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_974/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_974/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_974/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_974/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_974/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 297.66 
  Macro-tasks:
    bulk solvent and scale       = 34.48  
    individual site refinement   = 132.63 
    weights calculation          = 27.42  
    collect and process          = 5.21   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 199.84 
  Micro-tasks:
    mask                            = 2.52   
    f_calc                          = 94.84  
    alpha_beta                      = 7.04   
    target                          = 0.97   
    gradients_wrt_atomic_parameters = 104.32 
    fmodel                         = 5.74   
    r_factors                      = 0.18   
    phase_errors                   = 8.08   
    foms                           = 0.18   
    TOTAL for micro-tasks          = 223.87 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.155 micro seconds
Total CPU time: 5.17 minutes
from_scatterers_fft:    632 calls, 94.59 s
gradients_fft:          576 calls, 92.72 s

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

# Date 2008-01-16 Time 02:52:16 PST -0800 (1200480736.38 s)
Start R-work = 0.5014, R-free = 0.4964 (no bulk solvent and anisotropic scale)
Final R-work = 0.1692, R-free = 0.2258 (no bulk solvent and anisotropic scale)

Start R-work = 0.4931, R-free = 0.4836
Final R-work = 0.1554, R-free = 0.2124