# Date 2008-01-16 Time 02:23:10 PST -0800 (1200478990.34 s)
#phil __OFF__

Command line arguments: "../814.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 6504
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 814

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.6012, 47.6339, 84.2302, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.37, per 1000 atoms: 1.19


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 47.6339, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9429 1.95151
Completeness in resolution range: 0.921228
Completeness with d_max=infinity: 0.918507

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9429
                             d_min =   1.9515

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 47.6339, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9429 1.95151
Completeness in resolution range: 0.921228
Completeness with d_max=infinity: 0.918507

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9433 -  4.1767 [2235/2264]  2012   223  10.0%
  bin  2:  4.1767 -  3.3272 [2130/2153]  1917   213  10.0%
  bin  3:  3.3272 -  2.9101 [2111/2136]  1898   213  10.1%
  bin  4:  2.9101 -  2.6457 [2092/2109]  1889   203   9.7%
  bin  5:  2.6457 -  2.4569 [2090/2133]  1878   212  10.1%
  bin  6:  2.4569 -  2.3126 [2065/2093]  1864   201   9.7%
  bin  7:  2.3126 -  2.1972 [2054/2090]  1844   210  10.2%
  bin  8:  2.1972 -  2.1018 [2058/2100]  1853   205  10.0%
  bin  9:  2.1018 -  2.0211 [2011/2073]  1808   203  10.1%
  bin 10:  2.0211 -  1.9515 [ 743/2113]   667    76  10.2%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_814/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.46 -     2.14: 21
        2.14 -     2.83: 1005
        2.83 -     3.52: 4418
        3.52 -     4.21: 9339
        4.21 -     4.90: 13652
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.455 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 113 " - " O   HOH Z 350 "  1.594 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.602 3.040 -x+1/2,-y+1,z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.679 3.040 -x+1/2,-y+1,z-1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.754 3.120 -x+1/2,-y+1,z-1/2
  ... (remaining 28430 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_814/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_814/model_refine_001.geo

CPU time processing inputs: 9.14


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 47.63395 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4908   r_free= 0.4925   ksol= 0.00   Bsol= 0.00   scale= 0.786    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.294611                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9433 -  4.6589 0.99   1450  164 0.4042 0.4025       6.624      6.6167|
|  2:  4.6589 -  3.7166 0.99   1386  148 0.4142 0.4351      6.8156      6.8734|
|  3:  3.7166 -  3.2523 0.99   1372  154 0.4572 0.4242      6.6855      6.6858|
|  4:  3.2523 -  2.9575 0.99   1351  151 0.4696 0.4829      6.5222      6.5205|
|  5:  2.9575 -  2.7469 0.99   1342  149 0.5199 0.5516      6.3758       6.365|
|  6:  2.7469 -  2.5858 0.99   1352  152 0.5152 0.5151      6.2754      6.2123|
|  7:  2.5858 -  2.4569 0.98   1341  146 0.5217 0.4458      6.2678      6.1566|
|  8:  2.4569 -  2.3504 0.98   1322  144 0.5450 0.5499      6.1494      6.1992|
|  9:  2.3504 -  2.2602 0.99   1323  148 0.5510 0.5451      6.1433       6.135|
| 10:  2.2602 -  2.1825 0.98   1337  149 0.5356 0.5541      6.0856      6.1247|
| 11:  2.1825 -  2.1144 0.97   1299  143 0.5266 0.5358      6.0306      6.0037|
| 12:  2.1144 -  2.0541 0.98   1323  148 0.5497 0.5670      5.9409      5.9902|
| 13:  2.0541 -  2.0002 0.84   1128  131 0.5514 0.5465      5.8854       5.829|
| 14:  2.0002 -  1.9515 0.22    304   32 0.5614 0.6187      5.8128      5.7703|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9433 -  4.6589  1450   164  0.68  35.87   0.79     0.71      76543.45|
|  2:  4.6589 -  3.7166  1386   148  0.67  37.69   0.87     0.74     116231.01|
|  3:  3.7166 -  3.2523  1372   154  0.55  47.99   0.81     0.67     128720.61|
|  4:  3.2523 -  2.9575  1351   151  0.45  56.15   0.80     0.55     115251.57|
|  5:  2.9575 -  2.7469  1342   149  0.35  63.29   0.72     0.45      93159.23|
|  6:  2.7469 -  2.5858  1352   152  0.37  62.35   0.72     0.44      74214.79|
|  7:  2.5858 -  2.4569  1341   146  0.38  61.30   0.74     0.43      63875.45|
|  8:  2.4569 -  2.3504  1322   144  0.33  65.22   0.70     0.40      60353.83|
|  9:  2.3504 -  2.2602  1323   148  0.25  71.32   0.73     0.31      59657.55|
| 10:  2.2602 -  2.1825  1337   149  0.18  76.53   0.74     0.22      59239.06|
| 11:  2.1825 -  2.1144  1299   143  0.15  78.87   0.78     0.19      54753.07|
| 12:  2.1144 -  2.0541  1323   148  0.14  79.56   0.72     0.19      50510.71|
| 13:  2.0541 -  2.0002  1128   131  0.14  79.54   0.72     0.19      43001.84|
| 14:  2.0002 -  1.9515   304    32  0.13  80.46   0.68     0.17      37774.16|
|alpha:            min =        0.17 max =            0.74 mean =         0.43|
|beta:             min =    37774.16 max =       128720.61 mean =     76645.80|
|figures of merit: min =        0.00 max =            1.00 mean =         0.36|
|phase err.(work): min =        0.00 max =           89.99 mean =        62.52|
|phase err.(test): min =        0.00 max =           89.88 mean =        62.83|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.245625             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.493   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.658105              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.228   (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 |  1.078 -  1.460:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.460 -  1.843:       12 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.843 -  2.225:      126 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.225 -  2.607:      595 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.607 -  2.989:     1359 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.989 -  3.371:     2556 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.371 -  3.753:     3929 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.753 -  4.136:     5125 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.136 -  4.518:     6771 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.518 -  4.900:     7999 |
|-----------------------------------------------------------------------------|
|-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 |       53.520 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.090    4.900  1.078 |       2.175 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    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 = 11.812)------------------------------------------|
|    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 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4959   r_free= 0.4987   ksol= 0.00   Bsol= 0.00   scale= 0.757    |
|                                                                             |
| 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:   0.86 A                  |
| x-ray target function (ml) for work reflections: 6.295542                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4836   r_free= 0.4821   ksol= 0.30   Bsol= 20.00   scale= 0.968   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.17,9.45,8.35,0.00,0.00,0.00); trace/3= 7.99                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.89 A                  |
| x-ray target function (ml) for work reflections: 6.293645                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.868948             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.494   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.377840              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.882   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4836      final r-factor (work) = 0.4234          |
| start r-factor (free) = 0.4821      final r-factor (free) = 0.4462          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 97.1455 = 13.87 * 0.50 * 6.2910 + 1.00 * 53.5204                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.3226 = 13.87 * 0.50 * 6.2260 + 1.00 * 0.1482                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4234      final r-factor (work) = 0.3838          |
| start r-factor (free) = 0.4462      final r-factor (free) = 0.4384          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.5932 = 1.38 * 1.00 * 6.2260 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.5245 = 1.38 * 1.00 * 6.1725 + 1.00 * 0.0198                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.16  15.16    None  None   None       |
|    all(noH): 2823   0      0.00    102.16  15.16    None  None   None       |
|    Sol.    : 438    0      0.00    102.16  27.23    None  None   None       |
|    Mac.    : 2385   0      0.00    79.03   12.94    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.216: 1233   |   5:    51.079 -  61.295:   38        |
|      1:    10.216 -  20.432:  846   |   6:    61.295 -  71.511:   15        |
|      2:    20.432 -  30.647:  427   |   7:    71.511 -  81.726:    9        |
|      3:    30.647 -  40.863:  173   |   8:    81.726 -  91.942:    1        |
|      4:    40.863 -  51.079:   79   |   9:    91.942 - 102.158:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3838 r_free = 0.4384             target_work(ml) = 6.162         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3834 r_free = 0.4392             target_work(ml) = 6.162         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3834   r_free= 0.4392   ksol= 0.30   Bsol= 20.00   scale= 1.099   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.17,9.45,8.35,0.00,0.00,0.00); trace/3= 7.99                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.161798                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3813   r_free= 0.4344   ksol= 0.33   Bsol= 44.02   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.78,5.81,5.40,0.00,0.00,0.00); trace/3= 4.66                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.162273                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.721565              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.756  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.653989              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 128.273  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3813      final r-factor (work) = 0.3167          |
| start r-factor (free) = 0.4344      final r-factor (free) = 0.3788          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.0473 = 8.72 * 0.50 * 6.1685 + 1.00 * 0.1479                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.6364 = 8.72 * 0.50 * 6.0877 + 1.00 * 0.0893                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3167      final r-factor (work) = 0.3000          |
| start r-factor (free) = 0.3788      final r-factor (free) = 0.3658          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0021 = 0.65 * 1.00 * 6.0877 + 1.00 * 0.0208                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9387 = 0.65 * 1.00 * 6.0049 + 1.00 * 0.0115                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.54   15.24    None  None   None       |
|    all(noH): 2823   0      0.00    94.54   15.24    None  None   None       |
|    Sol.    : 438    0      0.00    94.54   31.23    None  None   None       |
|    Mac.    : 2385   0      0.00    71.86   12.30    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 -   9.454: 1185   |   5:    47.271 -  56.725:   60        |
|      1:     9.454 -  18.909:  861   |   6:    56.725 -  66.180:   19        |
|      2:    18.909 -  28.363:  361   |   7:    66.180 -  75.634:    8        |
|      3:    28.363 -  37.817:  221   |   8:    75.634 -  85.088:    0        |
|      4:    37.817 -  47.271:  104   |   9:    85.088 -  94.542:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3000 r_free = 0.3658             target_work(ml) = 5.988         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2997 r_free = 0.3654             target_work(ml) = 5.988         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2997   r_free= 0.3654   ksol= 0.33   Bsol= 44.02   scale= 1.069   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.78,5.81,5.40,0.00,0.00,0.00); trace/3= 4.66                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.45 A                  |
| x-ray target function (ml) for work reflections: 5.987920                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2978   r_free= 0.3625   ksol= 0.32   Bsol= 44.02   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.23,3.01,2.82,0.00,0.00,0.00); trace/3= 2.35                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.45 A                  |
| x-ray target function (ml) for work reflections: 5.987307                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.677855              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.580  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.546405              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 149.426  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2978      final r-factor (work) = 0.2333          |
| start r-factor (free) = 0.3625      final r-factor (free) = 0.2924          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.1362 = 4.68 * 0.50 * 6.0057 + 1.00 * 0.0893                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.8692 = 4.68 * 0.50 * 5.8987 + 1.00 * 0.0725                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2333      final r-factor (work) = 0.2149          |
| start r-factor (free) = 0.2924      final r-factor (free) = 0.2748          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2347 = 0.55 * 1.00 * 5.8987 + 1.00 * 0.0116                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.1546 = 0.55 * 1.00 * 5.7528 + 1.00 * 0.0112                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.66   15.20    None  None   None       |
|    all(noH): 2823   0      0.00    91.66   15.20    None  None   None       |
|    Sol.    : 438    0      3.07    91.66   36.30    None  None   None       |
|    Mac.    : 2385   0      0.00    73.61   11.32    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 -   9.166: 1254   |   5:    45.829 -  54.995:   97        |
|      1:     9.166 -  18.332:  830   |   6:    54.995 -  64.161:   39        |
|      2:    18.332 -  27.498:  279   |   7:    64.161 -  73.327:   11        |
|      3:    27.498 -  36.664:  177   |   8:    73.327 -  82.493:    3        |
|      4:    36.664 -  45.829:  130   |   9:    82.493 -  91.659:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2149 r_free = 0.2748             target_work(ml) = 5.722         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2147 r_free = 0.2748             target_work(ml) = 5.721         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2147   r_free= 0.2748   ksol= 0.32   Bsol= 44.02   scale= 1.035   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.23,3.01,2.82,0.00,0.00,0.00); trace/3= 2.35                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.721125                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2142   r_free= 0.2748   ksol= 0.32   Bsol= 42.01   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.30,1.82,1.34,0.00,0.00,0.00); trace/3= 1.16                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.720801                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.814501              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.183   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.387678              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 152.149  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2142      final r-factor (work) = 0.1580          |
| start r-factor (free) = 0.2748      final r-factor (free) = 0.2087          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.8037 = 5.81 * 0.50 * 5.7550 + 1.00 * 0.0725                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.3781 = 5.81 * 0.50 * 5.6079 + 1.00 * 0.0745                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1580      final r-factor (work) = 0.1415          |
| start r-factor (free) = 0.2087      final r-factor (free) = 0.1946          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.4009 = 2.39 * 1.00 * 5.6079 + 1.00 * 0.0111                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.8949 = 2.39 * 1.00 * 5.3946 + 1.00 * 0.0143                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.81  15.93    None  None   None       |
|    all(noH): 2823   0      0.00    106.81  15.93    None  None   None       |
|    Sol.    : 438    0      3.47    89.97   43.05    None  None   None       |
|    Mac.    : 2385   0      0.00    106.81  10.95    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.681: 1587   |   5:    53.406 -  64.087:   83        |
|      1:    10.681 -  21.363:  662   |   6:    64.087 -  74.769:   52        |
|      2:    21.363 -  32.044:  180   |   7:    74.769 -  85.450:   22        |
|      3:    32.044 -  42.725:  108   |   8:    85.450 -  96.131:    7        |
|      4:    42.725 -  53.406:  119   |   9:    96.131 - 106.812:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1415 r_free = 0.1946             target_work(ml) = 5.355         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1413 r_free = 0.1944             target_work(ml) = 5.355         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1413   r_free= 0.1944   ksol= 0.32   Bsol= 42.01   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.30,1.82,1.34,0.00,0.00,0.00); trace/3= 1.16                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.354525                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1415   r_free= 0.1950   ksol= 0.32   Bsol= 47.50   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.16,1.18,0.82,0.00,0.00,0.00); trace/3= 0.72                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.356479                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.484576              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 122.748  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.367262              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 125.972  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1415      final r-factor (work) = 0.1289          |
| start r-factor (free) = 0.1950      final r-factor (free) = 0.1796          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.7786 = 2.48 * 0.50 * 5.3965 + 1.00 * 0.0745                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.6701 = 2.48 * 0.50 * 5.3212 + 1.00 * 0.0596                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1289      final r-factor (work) = 0.1268          |
| start r-factor (free) = 0.1796      final r-factor (free) = 0.1740          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9685 = 0.37 * 1.00 * 5.3212 + 1.00 * 0.0142                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9479 = 0.37 * 1.00 * 5.2732 + 1.00 * 0.0112                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    108.32  15.14    None  None   None       |
|    all(noH): 2823   0      0.00    108.32  15.14    None  None   None       |
|    Sol.    : 438    0      3.29    87.15   40.53    None  None   None       |
|    Mac.    : 2385   0      0.00    108.32  10.47    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.832: 1671   |   5:    54.158 -  64.990:   74        |
|      1:    10.832 -  21.663:  629   |   6:    64.990 -  75.821:   34        |
|      2:    21.663 -  32.495:  161   |   7:    75.821 -  86.653:   12        |
|      3:    32.495 -  43.327:  124   |   8:    86.653 -  97.485:    5        |
|      4:    43.327 -  54.158:  110   |   9:    97.485 - 108.316:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1268 r_free = 0.1740             target_work(ml) = 5.258         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1266 r_free = 0.1739             target_work(ml) = 5.257         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1266   r_free= 0.1739   ksol= 0.32   Bsol= 47.50   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.16,1.18,0.82,0.00,0.00,0.00); trace/3= 0.72                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.257256                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9433 -  4.6589 0.99   1450  164 0.0974 0.1251      5.3732      5.5515|
|  2:  4.6589 -  3.7166 0.99   1386  148 0.0915 0.1187      5.4795      5.7122|
|  3:  3.7166 -  3.2523 0.99   1372  154 0.1183 0.1784      5.5634      5.9348|
|  4:  3.2523 -  2.9575 0.99   1351  151 0.1462 0.1684      5.5643      5.7027|
|  5:  2.9575 -  2.7469 0.99   1342  149 0.1520 0.1857      5.4394      5.5955|
|  6:  2.7469 -  2.5858 0.99   1352  152 0.1483 0.2285      5.3633      5.6325|
|  7:  2.5858 -  2.4569 0.98   1341  146 0.1439 0.1818      5.3016      5.4675|
|  8:  2.4569 -  2.3504 0.98   1322  144 0.1387 0.1842      5.1876       5.386|
|  9:  2.3504 -  2.2602 0.99   1323  148 0.1284 0.1992      5.1116      5.3618|
| 10:  2.2602 -  2.1825 0.98   1337  149 0.1292 0.1989      5.0784      5.4058|
| 11:  2.1825 -  2.1144 0.97   1299  143 0.1316 0.1952      5.0325       5.284|
| 12:  2.1144 -  2.0541 0.98   1323  148 0.1333 0.1964      4.9772       5.179|
| 13:  2.0541 -  2.0002 0.84   1128  131 0.1325 0.1998      4.8833      5.1199|
| 14:  2.0002 -  1.9515 0.22    304   32 0.1228 0.1797      4.7631      5.0952|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9433 -  4.6589  1450   164  0.94   9.04   0.97     0.96       7139.49|
|  2:  4.6589 -  3.7166  1386   148  0.95   8.64   1.02     0.99       9634.14|
|  3:  3.7166 -  3.2523  1372   154  0.92  13.41   1.03     1.03      12754.54|
|  4:  3.2523 -  2.9575  1351   151  0.90  16.25   1.01     0.99      12394.94|
|  5:  2.9575 -  2.7469  1342   149  0.87  19.17   1.00     0.97      10759.39|
|  6:  2.7469 -  2.5858  1352   152  0.88  18.98   0.99     0.97       9649.41|
|  7:  2.5858 -  2.4569  1341   146  0.88  18.51   0.99     0.95       8255.64|
|  8:  2.4569 -  2.3504  1322   144  0.88  18.86   1.01     0.97       7035.15|
|  9:  2.3504 -  2.2602  1323   148  0.89  17.81   1.01     0.97       6083.92|
| 10:  2.2602 -  2.1825  1337   149  0.89  17.62   1.00     0.96       5635.69|
| 11:  2.1825 -  2.1144  1299   143  0.88  18.41   0.99     0.96       5286.97|
| 12:  2.1144 -  2.0541  1323   148  0.89  18.25   1.00     0.98       4848.21|
| 13:  2.0541 -  2.0002  1128   131  0.88  18.83   1.00     0.98       4063.95|
| 14:  2.0002 -  1.9515   304    32  0.87  18.89   0.99     0.96       3307.88|
|alpha:            min =        0.95 max =            1.03 mean =         0.98|
|beta:             min =     3307.88 max =        12754.54 mean =      7955.87|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.95 mean =        16.38|
|phase err.(test): min =        0.00 max =           89.32 mean =        15.74|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1265   r_free= 0.1738   ksol= 0.32   Bsol= 45.85   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.45,0.36,0.09,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.257168                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1265   r_free= 0.1738   ksol= 0.32   Bsol= 45.85   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.45,0.36,0.09,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.257168                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9433 -  4.6589 0.99   1450  164 0.0974 0.1252      5.3732      5.5496|
|  2:  4.6589 -  3.7166 0.99   1386  148 0.0912 0.1183      5.4775      5.7091|
|  3:  3.7166 -  3.2523 0.99   1372  154 0.1183 0.1783      5.5624      5.9356|
|  4:  3.2523 -  2.9575 0.99   1351  151 0.1461 0.1684      5.5643      5.7021|
|  5:  2.9575 -  2.7469 0.99   1342  149 0.1520 0.1855      5.4395      5.5953|
|  6:  2.7469 -  2.5858 0.99   1352  152 0.1483 0.2285      5.3635      5.6338|
|  7:  2.5858 -  2.4569 0.98   1341  146 0.1441 0.1817       5.302      5.4674|
|  8:  2.4569 -  2.3504 0.98   1322  144 0.1386 0.1842      5.1882      5.3869|
|  9:  2.3504 -  2.2602 0.99   1323  148 0.1283 0.1994      5.1119      5.3633|
| 10:  2.2602 -  2.1825 0.98   1337  149 0.1292 0.1989      5.0791      5.4059|
| 11:  2.1825 -  2.1144 0.97   1299  143 0.1316 0.1952      5.0325      5.2833|
| 12:  2.1144 -  2.0541 0.98   1323  148 0.1332 0.1965      4.9773      5.1795|
| 13:  2.0541 -  2.0002 0.84   1128  131 0.1325 0.1992      4.8832      5.1187|
| 14:  2.0002 -  1.9515 0.22    304   32 0.1228 0.1800      4.7626      5.0948|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9433 -  4.6589  1450   164  0.94   9.03   0.97     0.96       7127.80|
|  2:  4.6589 -  3.7166  1386   148  0.95   8.62   1.01     0.99       9598.55|
|  3:  3.7166 -  3.2523  1372   154  0.92  13.37   1.03     1.03      12712.81|
|  4:  3.2523 -  2.9575  1351   151  0.90  16.25   1.01     0.99      12386.52|
|  5:  2.9575 -  2.7469  1342   149  0.87  19.16   1.00     0.97      10754.51|
|  6:  2.7469 -  2.5858  1352   152  0.88  18.98   0.99     0.97       9648.27|
|  7:  2.5858 -  2.4569  1341   146  0.88  18.51   0.98     0.94       8261.13|
|  8:  2.4569 -  2.3504  1322   144  0.88  18.88   1.00     0.97       7048.22|
|  9:  2.3504 -  2.2602  1323   148  0.89  17.82   1.00     0.97       6097.78|
| 10:  2.2602 -  2.1825  1337   149  0.89  17.63   1.00     0.96       5645.97|
| 11:  2.1825 -  2.1144  1299   143  0.88  18.40   0.99     0.95       5285.69|
| 12:  2.1144 -  2.0541  1323   148  0.89  18.25   0.99     0.98       4847.25|
| 13:  2.0541 -  2.0002  1128   131  0.88  18.82   1.00     0.98       4059.07|
| 14:  2.0002 -  1.9515   304    32  0.87  18.86   0.99     0.96       3300.59|
|alpha:            min =        0.94 max =            1.03 mean =         0.97|
|beta:             min =     3300.59 max =        12712.81 mean =      7950.37|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.93 mean =        16.37|
|phase err.(test): min =        0.00 max =           89.87 mean =        15.74|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.63    108.94  15.76    None  None   None       |
|    all(noH): 2823   0      0.63    108.94  15.76    None  None   None       |
|    Sol.    : 438    0      3.91    87.78   41.15    None  None   None       |
|    Mac.    : 2385   0      0.63    108.94  11.10    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.626 -  11.458: 1671   |   5:    54.784 -  65.616:   74        |
|      1:    11.458 -  22.289:  629   |   6:    65.616 -  76.447:   34        |
|      2:    22.289 -  33.121:  161   |   7:    76.447 -  87.279:   12        |
|      3:    33.121 -  43.952:  124   |   8:    87.279 -  98.111:    5        |
|      4:    43.952 -  54.784:  110   |   9:    98.111 - 108.942:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 367         
Filter by distance & map next to the model:
   mapped sites are within: 0.712 - 5.767
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 366 from: 367
   mapped sites are within: 0.712 - 5.767

peak=    8.924 closest distance to " O   HOH Z 120 " =    1.763
peak=    8.321 closest distance to " CG2 VAL A 296 " =    1.312
peak=    8.173 closest distance to " CG2 VAL A 230 " =    1.260
peak=    7.685 closest distance to " O   HOH Z 138 " =    1.164
peak=    6.940 closest distance to " O   HOH Z 279 " =    1.456
peak=    6.500 closest distance to " CD1AILE A 234 " =    1.239
peak=    6.274 closest distance to " O   HOH Z  37 " =    1.269
peak=    6.181 closest distance to " O   HOH Z 277 " =    1.662
peak=    6.100 closest distance to " O   HOH Z 278 " =    1.455
peak=    5.851 closest distance to " O   HOH Z 247 " =    1.567
peak=    5.779 closest distance to " NH2 ARG A  56 " =    2.206
peak=    5.638 closest distance to " CG  LEU A   5 " =    1.354
peak=    5.537 closest distance to " O   HOH Z  11 " =    1.375
peak=    5.308 closest distance to " O   HOH Z 199 " =    1.160
peak=    5.301 closest distance to " CD2 LEU A   5 " =    1.226
peak=    5.260 closest distance to " O   HOH Z 124 " =    1.663
peak=    5.095 closest distance to " O   HOH Z 210 " =    1.264
peak=    5.073 closest distance to " CB  VAL A 230 " =    1.303
peak=    5.016 closest distance to " O   HOH Z  48 " =    2.155
peak=    5.000 closest distance to " O   HOH Z 132 " =    1.648
peak=    4.875 closest distance to " O   HOH Z 221 " =    1.304
peak=    4.838 closest distance to " CG  PRO A  54 " =    1.212
peak=    4.814 closest distance to " O   HOH Z  97 " =    1.800
peak=    4.767 closest distance to " CB  GLN A 223 " =    1.458
peak=    4.759 closest distance to " O   HOH Z 411 " =    3.426
peak=    4.718 closest distance to " O   HOH Z 263 " =    1.518
peak=    4.703 closest distance to " NH2BARG A 102 " =    0.951
peak=    4.699 closest distance to " C   PRO A 198 " =    1.496
peak=    4.672 closest distance to " O   HOH Z 126 " =    1.648
peak=    4.659 closest distance to " CG  PRO A 198 " =    1.339
peak=    4.624 closest distance to " O   HOH Z 202 " =    1.394
peak=    4.603 closest distance to " O   HOH Z 193 " =    1.821
peak=    4.528 closest distance to " O   HOH Z  43 " =    1.712
peak=    4.483 closest distance to " O   HOH Z 316 " =    2.415
peak=    4.468 closest distance to " O   HOH Z 389 " =    1.885
peak=    4.447 closest distance to " O   HOH Z 394 " =    1.665
peak=    4.399 closest distance to " CB  ARG A 275 " =    0.949
peak=    4.389 closest distance to " O   HOH Z 134 " =    1.851
peak=    4.384 closest distance to " O   HOH Z 291 " =    1.427
peak=    4.376 closest distance to " O   HOH Z 156 " =    3.218
peak=    4.368 closest distance to " O   HOH Z 163 " =    1.651
peak=    4.367 closest distance to " O   HOH Z 192 " =    1.406
peak=    4.345 closest distance to " CB  PRO A  54 " =    0.763
peak=    4.334 closest distance to " CG  GLN A  77 " =    0.879
peak=    4.314 closest distance to " O   HOH Z 112 " =    1.517
peak=    4.293 closest distance to " CA  ALA A  21 " =    1.294
peak=    4.292 closest distance to " O   ASP A 132 " =    3.822
peak=    4.288 closest distance to " O   HOH Z 272 " =    2.054
peak=    4.276 closest distance to " O   HOH Z 142 " =    1.505
peak=    4.276 closest distance to " CG  PRO A 243 " =    1.177
peak=    4.258 closest distance to " CB  SER A  63 " =    1.376
peak=    4.251 closest distance to " NH1 ARG A 138 " =    1.106
peak=    4.241 closest distance to " O   HOH Z 214 " =    1.077
peak=    4.230 closest distance to " CA  TYR A  30 " =    1.053
peak=    4.213 closest distance to " CG  PRO A 213 " =    1.267
peak=    4.211 closest distance to " CG  PRO A 280 " =    0.771
peak=    4.207 closest distance to " CB  TYR A 169 " =    0.917
peak=    4.195 closest distance to " CD  ARG A 269 " =    0.931
peak=    4.183 closest distance to " CB  GLN A 183 " =    1.255
peak=    4.141 closest distance to " O   HOH Z 137 " =    2.061
peak=    4.136 closest distance to " O   HOH Z  92 " =    1.318
peak=    4.126 closest distance to " CD2 LEU A 228 " =    1.188
peak=    4.115 closest distance to " CG2 THR A 221 " =    1.100
peak=    4.108 closest distance to " O   HOH Z 136 " =    1.384
peak=    4.099 closest distance to " CD2 LEU A 255 " =    1.214
peak=    4.083 closest distance to " OE1 GLN A  58 " =    5.767
peak=    4.082 closest distance to " CA  VAL A  41 " =    0.819
peak=    4.080 closest distance to " O   HOH Z 154 " =    1.391
peak=    4.074 closest distance to " CD  LYS A 119 " =    1.336
peak=    4.069 closest distance to " O   HOH Z 155 " =    1.762
peak=    4.061 closest distance to " CB  TRP A 179 " =    1.311
peak=    4.046 closest distance to " O   HOH Z  40 " =    1.761
peak=    4.044 closest distance to " O   HOH Z 108 " =    1.503
peak=    4.034 closest distance to " O   HOH Z 331 " =    1.362
peak=    4.028 closest distance to " O   HOH Z 326 " =    1.426
peak=    4.023 closest distance to " CB  PRO A 198 " =    1.040
peak=    4.019 closest distance to " O   HOH Z  80 " =    1.977
peak=    4.015 closest distance to " CG1 VAL A 153 " =    1.063
peak=    4.012 closest distance to " CB  GLU A 152 " =    1.042
peak=    3.987 closest distance to " CA  ALA A 295 " =    1.031
peak=    3.958 closest distance to " O   HOH Z 225 " =    1.900
peak=    3.953 closest distance to " CB  ARG A 275 " =    1.151
peak=    3.951 closest distance to " O   HOH Z 232 " =    2.140
peak=    3.935 closest distance to " CE  LYS A 119 " =    1.243
peak=    3.928 closest distance to " O   HOH Z  30 " =    1.499
peak=    3.922 closest distance to " C   SER A  32 " =    1.128
peak=    3.922 closest distance to " O   HOH Z 433 " =    1.565
peak=    3.921 closest distance to " O   SER A  87 " =    2.382
peak=    3.913 closest distance to " O   HOH Z 128 " =    2.120
peak=    3.913 closest distance to " CB  SER A   3 " =    1.421
peak=    3.905 closest distance to " O   HOH Z 131 " =    2.380
peak=    3.891 closest distance to " O   HOH Z 236 " =    1.837
peak=    3.885 closest distance to " O   HOH Z 426 " =    1.462
peak=    3.882 closest distance to " OD2 ASP A 286 " =    2.917
peak=    3.873 closest distance to " CB  ALA A 100 " =    1.406
peak=    3.867 closest distance to " CA  ASP A 191 " =    0.952
peak=    3.862 closest distance to " O   HOH Z   4 " =    1.522
peak=    3.855 closest distance to " CB  VAL A 202 " =    1.533
peak=    3.853 closest distance to " O   HOH Z 395 " =    1.486
peak=    3.846 closest distance to " O   HOH Z 133 " =    1.885
peak=    3.833 closest distance to " O   HOH Z 427 " =    3.138
peak=    3.828 closest distance to " NH1 ARG A  14 " =    1.107
peak=    3.827 closest distance to " O   GLY A  91 " =    1.287
peak=    3.821 closest distance to " O   HOH Z 133 " =    1.899
peak=    3.821 closest distance to " O   HOH Z 217 " =    1.760
peak=    3.814 closest distance to " CB  VAL A 265 " =    1.215
peak=    3.801 closest distance to " CB  ASN A 148 " =    1.221
peak=    3.794 closest distance to " N   HIS A 108 " =    1.872
peak=    3.790 closest distance to " CG  LEU A 228 " =    1.405
peak=    3.778 closest distance to " O   HOH Z 130 " =    2.802
peak=    3.774 closest distance to " O   SER A 164 " =    1.028
peak=    3.744 closest distance to " NH2 ARG A 156 " =    1.159
peak=    3.742 closest distance to " O   HOH Z  78 " =    2.344
peak=    3.737 closest distance to " CG AARG A 275 " =    1.040
peak=    3.737 closest distance to " O   HOH Z 431 " =    1.132
peak=    3.736 closest distance to " O   HOH Z 189 " =    2.322
peak=    3.728 closest distance to " N   LYS A 166 " =    0.947
peak=    3.728 closest distance to " OE1 GLU A   2 " =    2.056
peak=    3.714 closest distance to " CB  LEU A 228 " =    1.372
peak=    3.705 closest distance to " O   HOH Z 193 " =    2.178
peak=    3.703 closest distance to " O   HOH Z  54 " =    1.525
peak=    3.698 closest distance to " O   HOH Z 402 " =    1.504
peak=    3.694 closest distance to " NE2 HIS A 115 " =    0.869
peak=    3.694 closest distance to " O   HOH Z 180 " =    2.087
peak=    3.690 closest distance to " NZ  LYS A 117 " =    3.026
peak=    3.684 closest distance to " CG1BVAL A  72 " =    1.650
peak=    3.677 closest distance to " O   HOH Z 423 " =    1.973
peak=    3.672 closest distance to " O   HOH Z  61 " =    1.417
peak=    3.660 closest distance to " CB  GLN A  58 " =    0.839
peak=    3.658 closest distance to " O   HOH Z  67 " =    1.960
peak=    3.655 closest distance to " OE1 GLN A  11 " =    1.847
peak=    3.653 closest distance to " CB  ASP A 124 " =    0.875
peak=    3.649 closest distance to " O   GLY A 211 " =    1.260
peak=    3.639 closest distance to " CD1 LEU A 300 " =    1.163
peak=    3.637 closest distance to " O   HOH Z  13 " =    1.450
peak=    3.633 closest distance to " CA  LEU A 101 " =    1.496
peak=    3.631 closest distance to " O   HOH Z  97 " =    2.579
peak=    3.612 closest distance to " O   HOH Z 260 " =    1.256
peak=    3.612 closest distance to " O   HOH Z 243 " =    1.066
peak=    3.604 closest distance to " O   HOH Z 203 " =    1.669
peak=    3.602 closest distance to " CB  GLU A 277 " =    3.623
peak=    3.589 closest distance to " O   HOH Z 315 " =    2.098
peak=    3.582 closest distance to " CA  ALA A 160 " =    0.841
peak=    3.580 closest distance to " CG  ARG A  66 " =    1.102
peak=    3.577 closest distance to " CB  SER A  62 " =    0.908
peak=    3.576 closest distance to " N   ASN A  39 " =    1.298
peak=    3.572 closest distance to " O   HOH Z 151 " =    1.864
peak=    3.570 closest distance to " CA  VAL A 126 " =    1.041
peak=    3.567 closest distance to " O   HOH Z 214 " =    1.751
peak=    3.566 closest distance to " CA  ILE A  33 " =    1.426
peak=    3.553 closest distance to " O   HOH Z 126 " =    1.678
peak=    3.550 closest distance to " O   HOH Z 215 " =    1.412
peak=    3.548 closest distance to " CA  LEU A 282 " =    1.188
peak=    3.548 closest distance to " CD BLYS A 290 " =    1.026
peak=    3.547 closest distance to " CD  ARG A 159 " =    0.793
peak=    3.546 closest distance to " O   HOH Z 352 " =    1.240
peak=    3.544 closest distance to " O   HOH Z 345 " =    3.195
peak=    3.540 closest distance to " CB  ILE A 199 " =    1.142
peak=    3.540 closest distance to " O   HOH Z 366 " =    2.834
peak=    3.537 closest distance to " O   HOH Z 139 " =    5.225
peak=    3.534 closest distance to " CB BVAL A  41 " =    1.175
peak=    3.533 closest distance to " OD1 ASP A 238 " =    0.844
peak=    3.531 closest distance to " CB  ALA A 256 " =    1.085
peak=    3.519 closest distance to " CA  ASN A 110 " =    1.132
peak=    3.518 closest distance to " O   HOH Z 403 " =    1.868
peak=    3.516 closest distance to " CB  GLN A 194 " =    0.901
peak=    3.514 closest distance to " O   HOH Z  44 " =    2.496
peak=    3.512 closest distance to " CB  VAL A 296 " =    1.113
peak=    3.512 closest distance to " O   HOH Z 279 " =    2.361
peak=    3.510 closest distance to " O   HOH Z  49 " =    1.033
peak=    3.508 closest distance to " O   HOH Z 276 " =    1.406
peak=    3.507 closest distance to " CG1 ILE A  33 " =    1.308
peak=    3.504 closest distance to " CB  GLU A 128 " =    1.121
peak=    3.504 closest distance to " CA  THR A 246 " =    1.128
peak=    3.501 closest distance to " O   HOH Z 117 " =    1.140
peak=    3.500 closest distance to " O   HOH Z 345 " =    1.802
peak=    3.498 closest distance to " O   HOH Z 149 " =    2.198
peak=    3.498 closest distance to " O   HOH Z 404 " =    1.569
peak=    3.492 closest distance to " O   HOH Z 369 " =    2.070
peak=    3.491 closest distance to " O   HOH Z 284 " =    2.882
peak=    3.491 closest distance to " O   HOH Z   9 " =    2.321
peak=    3.491 closest distance to " OG ASER A 164 " =    0.735
peak=    3.490 closest distance to " O   HOH Z 332 " =    1.642
peak=    3.486 closest distance to " CA  GLY A 211 " =    1.177
peak=    3.485 closest distance to " NH1 ARG A 269 " =    0.877
peak=    3.481 closest distance to " O   HOH Z 344 " =    2.681
peak=    3.481 closest distance to " O   HOH Z  50 " =    1.882
peak=    3.474 closest distance to " O   HOH Z 303 " =    2.221
peak=    3.472 closest distance to " O   HOH Z 374 " =    3.095
peak=    3.471 closest distance to " CB  ALA A 291 " =    1.272
peak=    3.470 closest distance to " O   HOH Z  63 " =    1.800
peak=    3.470 closest distance to " CB  GLN A  88 " =    1.252
peak=    3.465 closest distance to " O   HOH Z 217 " =    2.288
peak=    3.459 closest distance to " O   HOH Z 109 " =    2.474
peak=    3.452 closest distance to " O   HOH Z 171 " =    2.778
peak=    3.451 closest distance to " O   HOH Z 406 " =    1.773
peak=    3.450 closest distance to " O   HOH Z 166 " =    1.574
peak=    3.447 closest distance to " O   HOH Z 295 " =    1.508
peak=    3.446 closest distance to " O   HOH Z 374 " =    2.458
peak=    3.445 closest distance to " CB  TRP A 266 " =    1.039
peak=    3.443 closest distance to " OG1 THR A 294 " =    2.119
peak=    3.442 closest distance to " O   HOH Z 301 " =    1.789
peak=    3.438 closest distance to " O   HOH Z 227 " =    1.646
peak=    3.437 closest distance to " NE2 GLN A  11 " =    1.069
peak=    3.435 closest distance to " OG  SER A  62 " =    3.515
peak=    3.432 closest distance to " O   HOH Z 185 " =    1.757
peak=    3.431 closest distance to " O   HOH Z 261 " =    1.680
peak=    3.427 closest distance to " CG1BVAL A 121 " =    1.319
peak=    3.427 closest distance to " O   HOH Z 152 " =    1.691
peak=    3.426 closest distance to " O   HOH Z 284 " =    1.333
peak=    3.426 closest distance to " O   HOH Z 102 " =    1.269
peak=    3.413 closest distance to " N   TRP A 177 " =    1.776
peak=    3.409 closest distance to " CA  MET A  40 " =    1.050
peak=    3.408 closest distance to " OD1 ASN A  69 " =    2.372
peak=    3.406 closest distance to " O   HOH Z  88 " =    3.211
peak=    3.401 closest distance to " CG2 VAL A 265 " =    1.177
peak=    3.397 closest distance to " O   HOH Z  85 " =    1.424
peak=    3.391 closest distance to " CB  ASN A 215 " =    1.089
peak=    3.389 closest distance to " CD  LYS A 166 " =    1.561
peak=    3.388 closest distance to " O   HOH Z 280 " =    1.638
peak=    3.388 closest distance to " CB  MET A  40 " =    0.712
peak=    3.387 closest distance to " O   HOH Z 118 " =    1.619
peak=    3.386 closest distance to " CB  SER A 141 " =    1.057
peak=    3.382 closest distance to " O   HOH Z 261 " =    1.845
peak=    3.381 closest distance to " CE  MET A  93 " =    1.451
peak=    3.380 closest distance to " O   HOH Z  47 " =    2.411
peak=    3.372 closest distance to " O   HOH Z 316 " =    0.930
peak=    3.370 closest distance to " CB  GLN A  73 " =    1.007
peak=    3.368 closest distance to " NE1 TRP A 274 " =    0.862
peak=    3.366 closest distance to " CG2 THR A 251 " =    1.151
peak=    3.366 closest distance to " O   HOH Z 104 " =    3.362
peak=    3.365 closest distance to " O   HOH Z 156 " =    2.330
peak=    3.363 closest distance to " O   HOH Z 344 " =    1.675
peak=    3.356 closest distance to " CG1 ILE A  49 " =    1.759
peak=    3.353 closest distance to " O   HOH Z  85 " =    1.856
peak=    3.349 closest distance to " OG ASER A 134 " =    1.334
peak=    3.348 closest distance to " O   HOH Z 346 " =    1.544
peak=    3.345 closest distance to " O   HOH Z 114 " =    1.405
peak=    3.342 closest distance to " C   GLY A  80 " =    1.195
peak=    3.333 closest distance to " CG2 ILE A 120 " =    1.299
peak=    3.328 closest distance to " O   THR A  31 " =    1.613
peak=    3.328 closest distance to " CA  THR A 221 " =    0.921
peak=    3.326 closest distance to " CD  PRO A  54 " =    1.091
peak=    3.325 closest distance to " O   HOH Z 215 " =    1.396
peak=    3.323 closest distance to " O   HOH Z 194 " =    1.946
peak=    3.317 closest distance to " O   HOH Z 130 " =    1.240
peak=    3.316 closest distance to " O   HOH Z 145 " =    2.100
peak=    3.315 closest distance to " O   HOH Z  19 " =    1.982
peak=    3.315 closest distance to " C   ALA A 299 " =    0.940
peak=    3.314 closest distance to " CB  ASN A 285 " =    0.886
peak=    3.314 closest distance to " CB  SER A  26 " =    1.663
peak=    3.314 closest distance to " CA  ASN A  74 " =    1.299
peak=    3.313 closest distance to " O   HOH Z 132 " =    3.191
peak=    3.312 closest distance to " O   ARG A 102 " =    2.320
peak=    3.312 closest distance to " O   HOH Z 377 " =    1.273
peak=    3.304 closest distance to " O   HOH Z  89 " =    3.394
peak=    3.299 closest distance to " NZ  LYS A 117 " =    1.093
peak=    3.295 closest distance to " O   HOH Z 402 " =    2.997
peak=    3.289 closest distance to " CD2 HIS A  81 " =    1.298
peak=    3.287 closest distance to " O   HOH Z 374 " =    1.069
peak=    3.282 closest distance to " C   VAL A 265 " =    1.149
peak=    3.281 closest distance to " O   HOH Z 422 " =    2.498
peak=    3.280 closest distance to " CB  ASN A 187 " =    1.127
peak=    3.274 closest distance to " CA  TYR A 116 " =    1.477
peak=    3.272 closest distance to " NH2BARG A 145 " =    2.107
peak=    3.271 closest distance to " OD2 ASP A  50 " =    1.096
peak=    3.271 closest distance to " O   HOH Z 236 " =    1.664
peak=    3.268 closest distance to " OG  SER A  22 " =    2.885
peak=    3.267 closest distance to " O   PHE A 283 " =    1.216
peak=    3.267 closest distance to " O   HOH Z 417 " =    3.404
peak=    3.265 closest distance to " CD1 LEU A 222 " =    0.879
peak=    3.264 closest distance to " CA  GLY A  75 " =    1.207
peak=    3.264 closest distance to " CB  ALA A  34 " =    0.807
peak=    3.263 closest distance to " O   HOH Z   1 " =    2.793
peak=    3.256 closest distance to " O   ASN A 217 " =    1.413
peak=    3.256 closest distance to " O   GLY A  57 " =    2.193
peak=    3.254 closest distance to " O   HOH Z 383 " =    1.955
peak=    3.253 closest distance to " O   HOH Z 408 " =    1.516
peak=    3.252 closest distance to " O   HOH Z  39 " =    1.290
peak=    3.243 closest distance to " CD1 TRP A 266 " =    1.114
peak=    3.240 closest distance to " CB  ALA A 137 " =    1.227
peak=    3.237 closest distance to " CB  ALA A 114 " =    1.430
peak=    3.236 closest distance to " O   HOH Z 329 " =    3.468
peak=    3.234 closest distance to " CD1 ILE A 199 " =    1.050
peak=    3.232 closest distance to " CG  ARG A 138 " =    1.102
peak=    3.227 closest distance to " O   HOH Z 108 " =    1.900
peak=    3.226 closest distance to " CB  ARG A 139 " =    0.847
peak=    3.224 closest distance to " O   HOH Z 150 " =    3.210
peak=    3.221 closest distance to " CD2 LEU A 297 " =    0.839
peak=    3.221 closest distance to " CA  ALA A 291 " =    1.064
peak=    3.215 closest distance to " O   HOH Z 196 " =    1.223
peak=    3.215 closest distance to " O   ALA A 158 " =    1.236
peak=    3.215 closest distance to " O   HOH Z 197 " =    2.123
peak=    3.214 closest distance to " O   HOH Z 214 " =    2.344
peak=    3.214 closest distance to " O   HOH Z  78 " =    1.685
peak=    3.212 closest distance to " CA  GLU A 128 " =    1.802
peak=    3.203 closest distance to " CB  THR A  31 " =    1.537
peak=    3.202 closest distance to " CG  GLN A  11 " =    1.325
peak=    3.201 closest distance to " NH2 ARG A  79 " =    1.232
peak=    3.200 closest distance to " CB  ALA A  34 " =    0.862
peak=    3.197 closest distance to " CD  ARG A 195 " =    3.449
peak=    3.195 closest distance to " CA  ILE A 263 " =    0.923
peak=    3.194 closest distance to " O   HOH Z 368 " =    2.251
peak=    3.192 closest distance to " O   HOH Z 423 " =    3.305
peak=    3.191 closest distance to " CG2 VAL A 174 " =    1.181
peak=    3.191 closest distance to " O   HOH Z  29 " =    1.446
peak=    3.186 closest distance to " O   HOH Z 174 " =    2.137
peak=    3.185 closest distance to " CB  PHE A  16 " =    1.153
peak=    3.183 closest distance to " CA  ARG A 195 " =    1.195
peak=    3.183 closest distance to " O   HOH Z 151 " =    1.794
peak=    3.183 closest distance to " NZ  LYS A  76 " =    1.241
peak=    3.180 closest distance to " CA  PRO A  90 " =    0.974
peak=    3.177 closest distance to " O   ASN A 301 " =    2.694
peak=    3.174 closest distance to " NH1 ARG A  56 " =    1.176
peak=    3.173 closest distance to " O   HOH Z 280 " =    2.124
peak=    3.173 closest distance to " CA  LYS A 117 " =    1.283
peak=    3.173 closest distance to " O   HOH Z 359 " =    2.078
peak=    3.172 closest distance to " O   GLY A  23 " =    2.429
peak=    3.171 closest distance to " O   HOH Z 426 " =    3.125
peak=    3.168 closest distance to " CB  SER A 273 " =    0.846
peak=    3.166 closest distance to " O   HOH Z 393 " =    3.461
peak=    3.164 closest distance to " CE BMET A  47 " =    1.272
peak=    3.163 closest distance to " O   HOH Z  99 " =    1.770
peak=    3.162 closest distance to " OG1 THR A 294 " =    1.654
peak=    3.162 closest distance to " CA  ALA A 158 " =    1.119
peak=    3.161 closest distance to " CA  ASP A 140 " =    1.266
peak=    3.160 closest distance to " CB  ALA A  71 " =    1.364
peak=    3.160 closest distance to " CZ3 TRP A  92 " =    1.027
peak=    3.155 closest distance to " N   ARG A 156 " =    1.385
peak=    3.155 closest distance to " CE1 TYR A 186 " =    1.259
peak=    3.154 closest distance to " O   TRP A 274 " =    1.768
peak=    3.153 closest distance to " CB  GLN A 278 " =    1.007
peak=    3.153 closest distance to " CD2 TRP A 179 " =    1.288
peak=    3.152 closest distance to " O   HOH Z 403 " =    1.477
peak=    3.150 closest distance to " CD  ARG A 139 " =    1.257
peak=    3.144 closest distance to " OD1 ASN A  60 " =    1.308
peak=    3.144 closest distance to " O   HOH Z 381 " =    1.619
peak=    3.143 closest distance to " O   HOH Z  87 " =    2.207
peak=    3.141 closest distance to " OG BSER A 164 " =    2.092
peak=    3.140 closest distance to " O   HOH Z 267 " =    1.393
peak=    3.135 closest distance to " CG  LEU A 167 " =    1.067
peak=    3.133 closest distance to " CG2 THR A 220 " =    0.884
peak=    3.130 closest distance to " O   HOH Z 287 " =    1.841
peak=    3.125 closest distance to " CA  LYS A  48 " =    1.340
peak=    3.124 closest distance to " CG  GLN A  55 " =    2.177
peak=    3.122 closest distance to " CB  ALA A 248 " =    1.036
peak=    3.114 closest distance to " O   HOH Z 355 " =    1.866
peak=    3.107 closest distance to " OG  SER A  97 " =    2.473
peak=    3.096 closest distance to " CB  PHE A 225 " =    1.417
peak=    3.093 closest distance to " CA  ARG A  36 " =    1.084
peak=    3.093 closest distance to " CG  GLN A  88 " =    1.022
peak=    3.092 closest distance to " CB  ARG A 259 " =    1.924
peak=    3.086 closest distance to " CG  LYS A 166 " =    1.512
peak=    3.078 closest distance to " O   HOH Z 409 " =    3.781
peak=    3.075 closest distance to " O   HOH Z 219 " =    4.419
peak=    3.073 closest distance to " O   HOH Z 243 " =    1.693
peak=    3.073 closest distance to " CB  LEU A 261 " =    1.278
peak=    3.070 closest distance to " CA  MET A 105 " =    0.964
peak=    3.067 closest distance to " OD2 ASP A 286 " =    2.456
peak=    3.064 closest distance to " O   HOH Z 368 " =    4.164
peak=    3.057 closest distance to " O   HOH Z 149 " =    2.479
peak=    3.054 closest distance to " O   HOH Z 419 " =    1.637
peak=    3.049 closest distance to " O   HOH Z 410 " =    1.336
peak=    3.036 closest distance to " O   HOH Z  20 " =    1.918
peak=    3.030 closest distance to " O   HOH Z  66 " =    2.250
peak=    3.011 closest distance to " O   HOH Z 253 " =    1.915

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 205         
Filter by distance & map next to the model:
   mapped sites are within: 0.772 - 5.242
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 204 from: 205
   mapped sites are within: 0.772 - 5.242

peak=   -4.987 closest distance to " CG2 VAL A 230 " =    0.960
peak=   -4.754 closest distance to " OG ASER A 134 " =    1.190
peak=   -4.750 closest distance to " O   HOH Z 166 " =    1.710
peak=   -4.489 closest distance to " O   HOH Z  13 " =    1.148
peak=   -4.392 closest distance to " O   HOH Z 221 " =    1.134
peak=   -4.287 closest distance to " NH2 ARG A  66 " =    1.324
peak=   -4.157 closest distance to " O   HOH Z 266 " =    4.689
peak=   -4.082 closest distance to " C   ASN A 187 " =    1.921
peak=   -4.056 closest distance to " O   HOH Z 208 " =    1.112
peak=   -4.042 closest distance to " NE2 GLN A  55 " =    2.282
peak=   -4.027 closest distance to " N   ALA A 226 " =    2.022
peak=   -4.024 closest distance to " CA  SER A 164 " =    1.852
peak=   -3.989 closest distance to " CG2BVAL A  41 " =    2.525
peak=   -3.969 closest distance to " O   HOH Z 151 " =    1.267
peak=   -3.943 closest distance to " CG  ASP A 231 " =    0.837
peak=   -3.937 closest distance to " CB  ALA A 161 " =    2.545
peak=   -3.891 closest distance to " O   HOH Z  52 " =    2.180
peak=   -3.881 closest distance to " O   HOH Z 407 " =    3.257
peak=   -3.865 closest distance to " O   HOH Z 423 " =    2.206
peak=   -3.854 closest distance to " CG2 THR A   4 " =    1.844
peak=   -3.838 closest distance to " O   HOH Z 266 " =    4.289
peak=   -3.817 closest distance to " O   HOH Z 138 " =    0.883
peak=   -3.805 closest distance to " OG  SER A  32 " =    1.071
peak=   -3.804 closest distance to " CB  CYS A 254 " =    2.486
peak=   -3.804 closest distance to " O   ASN A 187 " =    1.467
peak=   -3.794 closest distance to " CA  ASP A  27 " =    2.478
peak=   -3.789 closest distance to " O   HOH Z  92 " =    1.173
peak=   -3.787 closest distance to " CD1 PHE A  59 " =    1.752
peak=   -3.774 closest distance to " NH2AARG A 275 " =    5.045
peak=   -3.772 closest distance to " O   HOH Z 396 " =    1.361
peak=   -3.758 closest distance to " O   HOH Z 210 " =    0.914
peak=   -3.758 closest distance to " OE2 GLU A   2 " =    1.602
peak=   -3.751 closest distance to " O   HOH Z 274 " =    2.745
peak=   -3.748 closest distance to " CA  SER A 276 " =    1.407
peak=   -3.747 closest distance to " O   HOH Z 290 " =    1.007
peak=   -3.746 closest distance to " N   GLN A  58 " =    1.683
peak=   -3.737 closest distance to " CG2 VAL A 112 " =    2.564
peak=   -3.726 closest distance to " O   HOH Z  93 " =    1.168
peak=   -3.713 closest distance to " O   HOH Z 166 " =    2.102
peak=   -3.704 closest distance to " CB  GLN A  55 " =    1.559
peak=   -3.701 closest distance to " O   HOH Z  37 " =    1.297
peak=   -3.697 closest distance to " CD  LYS A 289 " =    2.432
peak=   -3.697 closest distance to " O   HOH Z 292 " =    4.423
peak=   -3.692 closest distance to " O   HOH Z  17 " =    1.358
peak=   -3.683 closest distance to " O   HOH Z  11 " =    1.471
peak=   -3.672 closest distance to " CD2 LEU A 300 " =    2.718
peak=   -3.667 closest distance to " O   HOH Z  10 " =    1.474
peak=   -3.666 closest distance to " C   GLY A  91 " =    1.516
peak=   -3.664 closest distance to " O   HOH Z 120 " =    1.392
peak=   -3.656 closest distance to " O   VAL A  67 " =    2.695
peak=   -3.643 closest distance to " CE2 TYR A  30 " =    2.754
peak=   -3.636 closest distance to " CD2 LEU A 143 " =    2.552
peak=   -3.634 closest distance to " O   HOH Z 103 " =    1.827
peak=   -3.620 closest distance to " CD  ARG A 156 " =    1.989
peak=   -3.616 closest distance to " C   ALA A 158 " =    1.276
peak=   -3.611 closest distance to " CG2 THR A 221 " =    2.346
peak=   -3.597 closest distance to " O   GLY A 118 " =    1.875
peak=   -3.586 closest distance to " O   HOH Z 377 " =    0.985
peak=   -3.576 closest distance to " O   HOH Z  98 " =    1.376
peak=   -3.567 closest distance to " CA  ASP A 298 " =    1.046
peak=   -3.564 closest distance to " O   HOH Z 352 " =    1.003
peak=   -3.563 closest distance to " OG1 THR A  82 " =    1.592
peak=   -3.561 closest distance to " CH2 TRP A 179 " =    1.215
peak=   -3.541 closest distance to " O   HOH Z  71 " =    0.844
peak=   -3.541 closest distance to " O   HOH Z 189 " =    1.781
peak=   -3.537 closest distance to " CE3 TRP A 150 " =    2.020
peak=   -3.537 closest distance to " O   ASP A 191 " =    1.358
peak=   -3.530 closest distance to " CZ  TYR A 169 " =    1.823
peak=   -3.527 closest distance to " ND2 ASN A  45 " =    1.159
peak=   -3.514 closest distance to " CB  TYR A  15 " =    2.219
peak=   -3.511 closest distance to " OE1 GLN A 223 " =    2.380
peak=   -3.507 closest distance to " O   HOH Z 185 " =    2.015
peak=   -3.506 closest distance to " CA  GLY A 203 " =    2.134
peak=   -3.504 closest distance to " C   VAL A 265 " =    0.852
peak=   -3.503 closest distance to " CG  LYS A 193 " =    2.484
peak=   -3.501 closest distance to " CB  ALA A 227 " =    2.343
peak=   -3.500 closest distance to " CG  MET A 105 " =    0.833
peak=   -3.499 closest distance to " CD2 LEU A 237 " =    2.626
peak=   -3.487 closest distance to " O   ALA A 161 " =    1.332
peak=   -3.483 closest distance to " O   HOH Z 138 " =    0.818
peak=   -3.474 closest distance to " O   HOH Z 275 " =    1.407
peak=   -3.464 closest distance to " O   ALA A   1 " =    1.876
peak=   -3.462 closest distance to " OG  SER A  97 " =    2.266
peak=   -3.461 closest distance to " O   PRO A 198 " =    1.270
peak=   -3.461 closest distance to " CD1 TRP A 179 " =    1.052
peak=   -3.453 closest distance to " CD  GLN A  88 " =    0.822
peak=   -3.449 closest distance to " CD  ARG A 139 " =    1.555
peak=   -3.440 closest distance to " O   HOH Z  94 " =    2.394
peak=   -3.428 closest distance to " CA  VAL A 197 " =    0.999
peak=   -3.420 closest distance to " O   HOH Z 165 " =    2.107
peak=   -3.413 closest distance to " NH1BARG A 190 " =    2.034
peak=   -3.411 closest distance to " OG ASER A 164 " =    0.865
peak=   -3.403 closest distance to " CG  GLU A   2 " =    1.557
peak=   -3.401 closest distance to " O   HOH Z 184 " =    1.210
peak=   -3.390 closest distance to " N   THR A 235 " =    1.198
peak=   -3.388 closest distance to " CG  ASN A  45 " =    1.729
peak=   -3.387 closest distance to " C   LEU A 101 " =    0.828
peak=   -3.379 closest distance to " O   HOH Z 351 " =    1.401
peak=   -3.372 closest distance to " N   GLY A 262 " =    2.147
peak=   -3.370 closest distance to " O   HOH Z 420 " =    5.242
peak=   -3.365 closest distance to " CD2 TYR A 293 " =    2.238
peak=   -3.364 closest distance to " O   HOH Z 426 " =    2.167
peak=   -3.357 closest distance to " CA  GLY A 133 " =    1.813
peak=   -3.353 closest distance to " N   GLY A  17 " =    1.511
peak=   -3.340 closest distance to " CD2 PHE A  61 " =    1.740
peak=   -3.339 closest distance to " OH  TYR A 169 " =    0.980
peak=   -3.337 closest distance to " O  BHOH Z 338 " =    1.401
peak=   -3.337 closest distance to " O   HOH Z 377 " =    2.110
peak=   -3.336 closest distance to " NE1 TRP A  85 " =    1.142
peak=   -3.336 closest distance to " OG  SER A  62 " =    1.535
peak=   -3.334 closest distance to " O   HOH Z 108 " =    2.438
peak=   -3.333 closest distance to " CZ  TYR A 172 " =    1.744
peak=   -3.328 closest distance to " CZ3 TRP A  92 " =    1.127
peak=   -3.320 closest distance to " O   HOH Z  43 " =    2.000
peak=   -3.311 closest distance to " O   HOH Z 265 " =    1.723
peak=   -3.309 closest distance to " CB  ALA A 100 " =    1.779
peak=   -3.308 closest distance to " CD  ARG A  14 " =    3.304
peak=   -3.307 closest distance to " CG  ASP A  50 " =    2.195
peak=   -3.303 closest distance to " CD1 LEU A  25 " =    2.513
peak=   -3.301 closest distance to " O   HOH Z 427 " =    1.412
peak=   -3.297 closest distance to " CB  ALA A 248 " =    1.930
peak=   -3.296 closest distance to " O   HOH Z 431 " =    2.435
peak=   -3.293 closest distance to " CG1 ILE A 234 " =    1.842
peak=   -3.292 closest distance to " O   HOH Z 350 " =    1.806
peak=   -3.291 closest distance to " O   HOH Z  48 " =    3.946
peak=   -3.290 closest distance to " O   HOH Z  39 " =    1.693
peak=   -3.284 closest distance to " O   HOH Z 100 " =    0.894
peak=   -3.283 closest distance to " ND2 ASN A  60 " =    1.534
peak=   -3.283 closest distance to " O   HOH Z 125 " =    2.915
peak=   -3.283 closest distance to " O   VAL A 197 " =    1.146
peak=   -3.281 closest distance to " CG  GLU A 277 " =    1.285
peak=   -3.280 closest distance to " O   HOH Z 283 " =    1.975
peak=   -3.280 closest distance to " CG  GLU A  53 " =    1.574
peak=   -3.279 closest distance to " CD1 LEU A  96 " =    2.128
peak=   -3.273 closest distance to " OXT GLY A 302 " =    3.477
peak=   -3.273 closest distance to " CD  GLU A 236 " =    0.994
peak=   -3.271 closest distance to " OD2 ASP A 171 " =    1.706
peak=   -3.267 closest distance to " O   HOH Z 282 " =    1.513
peak=   -3.263 closest distance to " CG  ARG A 269 " =    2.322
peak=   -3.259 closest distance to " O   GLY A 196 " =    1.071
peak=   -3.258 closest distance to " O   HOH Z 345 " =    2.577
peak=   -3.255 closest distance to " CD1 LEU A 228 " =    2.459
peak=   -3.253 closest distance to " O   THR A  18 " =    1.593
peak=   -3.253 closest distance to " CD1 LEU A 101 " =    2.723
peak=   -3.253 closest distance to " NH2 ARG A  79 " =    1.897
peak=   -3.250 closest distance to " O   HOH Z 366 " =    1.489
peak=   -3.245 closest distance to " CG  TRP A 266 " =    1.730
peak=   -3.238 closest distance to " O   HOH Z 256 " =    1.737
peak=   -3.234 closest distance to " O   HOH Z 231 " =    1.565
peak=   -3.229 closest distance to " CG  TYR A 169 " =    1.906
peak=   -3.228 closest distance to " O   GLN A  11 " =    1.288
peak=   -3.227 closest distance to " CD1 LEU A 255 " =    2.601
peak=   -3.223 closest distance to " C   HIS A 108 " =    1.133
peak=   -3.222 closest distance to " O   HOH Z 124 " =    1.628
peak=   -3.221 closest distance to " CG1 VAL A 296 " =    1.562
peak=   -3.218 closest distance to " CG  PRO A 243 " =    1.456
peak=   -3.215 closest distance to " O   HOH Z 353 " =    2.498
peak=   -3.209 closest distance to " O   ALA A  34 " =    2.062
peak=   -3.206 closest distance to " CA  TYR A  30 " =    0.941
peak=   -3.203 closest distance to " O   HOH Z 243 " =    1.601
peak=   -3.197 closest distance to " OD2 ASP A 286 " =    2.592
peak=   -3.194 closest distance to " O   HOH Z  62 " =    1.163
peak=   -3.192 closest distance to " CA  TRP A 274 " =    1.585
peak=   -3.192 closest distance to " O   HOH Z  15 " =    1.605
peak=   -3.192 closest distance to " CD2 LEU A 167 " =    1.768
peak=   -3.189 closest distance to " NE  ARG A 138 " =    1.887
peak=   -3.188 closest distance to " CD  LYS A 119 " =    1.001
peak=   -3.187 closest distance to " NH2 ARG A  66 " =    4.766
peak=   -3.186 closest distance to " O   HOH Z  86 " =    2.606
peak=   -3.183 closest distance to " O   HOH Z 340 " =    1.097
peak=   -3.182 closest distance to " O   HOH Z  97 " =    1.624
peak=   -3.174 closest distance to " C   LEU A 101 " =    1.018
peak=   -3.169 closest distance to " CG2 THR A 251 " =    1.743
peak=   -3.165 closest distance to " OD1 ASN A 148 " =    1.768
peak=   -3.160 closest distance to " CA  LEU A 222 " =    2.532
peak=   -3.157 closest distance to " O   HOH Z 171 " =    2.311
peak=   -3.156 closest distance to " O   HOH Z 280 " =    1.356
peak=   -3.153 closest distance to " O   MET A  40 " =    2.677
peak=   -3.150 closest distance to " CD AARG A 102 " =    1.786
peak=   -3.149 closest distance to " O   HOH Z 385 " =    3.786
peak=   -3.146 closest distance to " O   HOH Z 360 " =    2.507
peak=   -3.142 closest distance to " O   HOH Z 378 " =    1.336
peak=   -3.140 closest distance to " CA  SER A 271 " =    2.286
peak=   -3.137 closest distance to " CA  ARG A  66 " =    1.868
peak=   -3.137 closest distance to " O   HOH Z 234 " =    4.379
peak=   -3.126 closest distance to " O   HOH Z 430 " =    1.613
peak=   -3.126 closest distance to " O   HOH Z 410 " =    2.109
peak=   -3.120 closest distance to " N   LEU A 282 " =    2.363
peak=   -3.118 closest distance to " CA  GLY A  23 " =    2.223
peak=   -3.112 closest distance to " O   HOH Z  38 " =    1.571
peak=   -3.108 closest distance to " O   ASP A 200 " =    0.923
peak=   -3.107 closest distance to " O   HOH Z  60 " =    2.505
peak=   -3.106 closest distance to " O   ARG A 275 " =    2.209
peak=   -3.097 closest distance to " CB  PRO A 243 " =    2.757
peak=   -3.096 closest distance to " CE BMET A  47 " =    1.713
peak=   -3.088 closest distance to " O   HOH Z   6 " =    2.185
peak=   -3.083 closest distance to " O   HOH Z 177 " =    1.182
peak=   -3.070 closest distance to " O   HOH Z 313 " =    1.167
peak=   -3.067 closest distance to " CG  GLU A 152 " =    2.438
peak=   -3.055 closest distance to " C   LEU A 143 " =    1.190
peak=   -3.053 closest distance to " CD  PRO A 198 " =    1.112
peak=   -3.038 closest distance to " O   HOH Z 263 " =    0.772
peak=   -3.027 closest distance to " O   SER A 273 " =    1.459
peak=   -3.019 closest distance to " C   LEU A 255 " =    1.633

================= 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    :  0.4908 0.4925   6.294611e+00   6.286216e+00
   1_bss:  0.4836 0.4821   6.293645e+00   6.278584e+00
   1_xyz:  0.4234 0.4462   6.214018e+00   6.242480e+00
   1_adp:  0.3838 0.4384   6.161647e+00   6.231840e+00
   1_occ:  0.3834 0.4392   6.161798e+00   6.232357e+00
   2_bss:  0.3813 0.4344   6.162273e+00   6.231062e+00
   2_xyz:  0.3167 0.3788   6.026662e+00   6.153877e+00
   2_adp:  0.3000 0.3658   5.988393e+00   6.125626e+00
   2_occ:  0.2997 0.3654   5.987920e+00   6.125237e+00
   3_bss:  0.2978 0.3625   5.987307e+00   6.123607e+00
   3_xyz:  0.2333 0.2924   5.786611e+00   5.962306e+00
   3_adp:  0.2149 0.2748   5.722197e+00   5.907105e+00
   3_occ:  0.2147 0.2748   5.721125e+00   5.906494e+00
   4_bss:  0.2142 0.2748   5.720801e+00   5.905327e+00
   4_xyz:  0.1580 0.2087   5.442383e+00   5.660241e+00
   4_adp:  0.1415 0.1946   5.354996e+00   5.588096e+00
   4_occ:  0.1413 0.1944   5.354525e+00   5.587801e+00
   5_bss:  0.1415 0.1950   5.356479e+00   5.590451e+00
   5_xyz:  0.1289 0.1796   5.278435e+00   5.514043e+00
   5_adp:  0.1268 0.1740   5.257534e+00   5.486832e+00
   5_occ:  0.1266 0.1739   5.257256e+00   5.487246e+00
   5_bss:  0.1265 0.1738   5.257168e+00   5.487021e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   6.170   9.455   8.348   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.170   9.455   8.348   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.170   9.455   8.348   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.170   9.455   8.348   0.000   0.000   0.000
   2_bss:  0.333  44.019   2.778   5.810   5.401   0.000   0.000   0.000
   2_xyz:  0.333  44.019   2.778   5.810   5.401   0.000   0.000   0.000
   2_adp:  0.333  44.019   2.778   5.810   5.401   0.000   0.000   0.000
   2_occ:  0.333  44.019   2.778   5.810   5.401   0.000   0.000   0.000
   3_bss:  0.320  44.019   1.229   3.012   2.818   0.000   0.000   0.000
   3_xyz:  0.320  44.019   1.229   3.012   2.818   0.000   0.000   0.000
   3_adp:  0.320  44.019   1.229   3.012   2.818   0.000   0.000   0.000
   3_occ:  0.320  44.019   1.229   3.012   2.818   0.000   0.000   0.000
   4_bss:  0.317  42.007   0.305   1.820   1.344   0.000   0.000   0.000
   4_xyz:  0.317  42.007   0.305   1.820   1.344   0.000   0.000   0.000
   4_adp:  0.317  42.007   0.305   1.820   1.344   0.000   0.000   0.000
   4_occ:  0.317  42.007   0.305   1.820   1.344   0.000   0.000   0.000
   5_bss:  0.318  47.496   0.156   1.182   0.822   0.000   0.000   0.000
   5_xyz:  0.318  47.496   0.156   1.182   0.822   0.000   0.000   0.000
   5_adp:  0.318  47.496   0.156   1.182   0.822   0.000   0.000   0.000
   5_occ:  0.318  47.496   0.156   1.182   0.822   0.000   0.000   0.000
   5_bss:  0.318  45.851  -0.453   0.361   0.093   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  62.548 0.3597  0.4259    76636.279
   1_bss:  62.366 0.3599  0.5250    73625.584
   1_xyz:  55.910 0.4422  0.6374    61196.127
   1_adp:  53.322 0.4758  0.7547    58073.772
   1_occ:  53.416 0.4747  0.7531    58410.870
   2_bss:  53.109 0.4784  0.6821    57923.220
   2_xyz:  42.510 0.6117  0.8774    42406.168
   2_adp:  40.321 0.6382  0.9229    38673.249
   2_occ:  40.305 0.6384  0.9226    38612.188
   3_bss:  40.117 0.6405  0.8538    38341.780
   3_xyz:  31.138 0.7443  0.9523    23833.963
   3_adp:  28.344 0.7759  0.9669    20707.366
   3_occ:  28.346 0.7758  0.9661    20648.081
   4_bss:  28.288 0.7764  0.9259    20599.022
   4_xyz:  20.600 0.8548  0.9841    11415.680
   4_adp:  18.701 0.8735  0.9867     9892.137
   4_occ:  18.691 0.8736  0.9866     9886.468
   5_bss:  18.737 0.8733  0.9713     9975.045
   5_xyz:  17.025 0.8889  0.9771     8424.766
   5_adp:  16.309 0.8955  0.9760     7947.602
   5_occ:  16.314 0.8955  0.9757     7955.215
   5_bss:  16.309 0.8955  0.9726     7949.723
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.090   5.3520e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.090   5.3520e+01
   1_xyz:   1.730  0.013  0.108 18.265  0.007  4.121   1.4822e-01
   1_adp:   1.730  0.013  0.108 18.265  0.007  4.121   1.4822e-01
   1_occ:   1.730  0.013  0.108 18.265  0.007  4.121   1.4822e-01
   2_bss:   1.730  0.013  0.108 18.265  0.007  4.121   1.4822e-01
   2_xyz:   1.221  0.009  0.080 16.609  0.005  4.112   8.9279e-02
   2_adp:   1.221  0.009  0.080 16.609  0.005  4.112   8.9279e-02
   2_occ:   1.221  0.009  0.080 16.609  0.005  4.112   8.9279e-02
   3_bss:   1.221  0.009  0.080 16.609  0.005  4.112   8.9279e-02
   3_xyz:   1.143  0.008  0.081 15.509  0.005  4.131   7.2531e-02
   3_adp:   1.143  0.008  0.081 15.509  0.005  4.131   7.2531e-02
   3_occ:   1.143  0.008  0.081 15.509  0.005  4.131   7.2531e-02
   4_bss:   1.143  0.008  0.081 15.509  0.005  4.131   7.2531e-02
   4_xyz:   1.152  0.008  0.085 15.753  0.004  4.115   7.4523e-02
   4_adp:   1.152  0.008  0.085 15.753  0.004  4.115   7.4523e-02
   4_occ:   1.152  0.008  0.085 15.753  0.004  4.115   7.4523e-02
   5_bss:   1.152  0.008  0.085 15.753  0.004  4.115   7.4523e-02
   5_xyz:   0.990  0.006  0.076 15.226  0.003  4.119   5.9635e-02
   5_adp:   0.990  0.006  0.076 15.226  0.003  4.119   5.9635e-02
   5_occ:   0.990  0.006  0.076 15.226  0.003  4.119   5.9635e-02
   5_bss:   0.990  0.006  0.076 15.226  0.003  4.119   5.9635e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.078   6.9354e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.078   6.9354e+00
   1_xyz:  15.127  0.172  0.493 88.591  0.056  2.202   1.0106e-01
   1_adp:  15.127  0.172  0.493 88.591  0.056  2.202   1.0106e-01
   1_occ:  15.127  0.172  0.493 88.591  0.056  2.202   1.0106e-01
   2_bss:  15.127  0.172  0.493 88.591  0.056  2.202   1.0106e-01
   2_xyz:   9.155  0.094  0.273 84.857  0.036  2.179   6.1254e-02
   2_adp:   9.155  0.094  0.273 84.857  0.036  2.179   6.1254e-02
   2_occ:   9.155  0.094  0.273 84.857  0.036  2.179   6.1254e-02
   3_bss:   9.155  0.094  0.273 84.857  0.036  2.179   6.1254e-02
   3_xyz:   7.972  0.081  0.257 78.066  0.059  2.327   6.5628e-02
   3_adp:   7.972  0.081  0.257 78.066  0.059  2.327   6.5628e-02
   3_occ:   7.972  0.081  0.257 78.066  0.059  2.327   6.5628e-02
   4_bss:   7.972  0.081  0.257 78.066  0.059  2.327   6.5628e-02
   4_xyz:   7.864  0.065  0.482 84.917  0.033  2.304   5.0383e-02
   4_adp:   7.864  0.065  0.482 84.917  0.033  2.304   5.0383e-02
   4_occ:   7.864  0.065  0.482 84.917  0.033  2.304   5.0383e-02
   5_bss:   7.864  0.065  0.482 84.917  0.033  2.304   5.0383e-02
   5_xyz:   6.874  0.043  0.445 81.203  0.031  2.361   3.9880e-02
   5_adp:   6.874  0.043  0.445 81.203  0.031  2.361   3.9880e-02
   5_occ:   6.874  0.043  0.445 81.203  0.031  2.361   3.9880e-02
   5_bss:   6.874  0.043  0.445 81.203  0.031  2.361   3.9880e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp: 102.16   0.00  15.16  79.03   0.00  12.94 102.16   0.00  27.23
   1_occ: 102.16   0.00  15.16  79.03   0.00  12.94 102.16   0.00  27.23
   2_bss: 102.16   0.00  15.16  79.03   0.00  12.94 102.16   0.00  27.23
   2_xyz: 102.16   0.00  15.16  79.03   0.00  12.94 102.16   0.00  27.23
   2_adp:  94.54   0.00  15.24  71.86   0.00  12.30  94.54   0.00  31.23
   2_occ:  94.54   0.00  15.24  71.86   0.00  12.30  94.54   0.00  31.23
   3_bss:  94.54   0.00  15.24  71.86   0.00  12.30  94.54   0.00  31.23
   3_xyz:  94.54   0.00  15.24  71.86   0.00  12.30  94.54   0.00  31.23
   3_adp:  91.66   0.00  15.20  73.61   0.00  11.32  91.66   3.07  36.30
   3_occ:  91.66   0.00  15.20  73.61   0.00  11.32  91.66   3.07  36.30
   4_bss:  91.66   0.00  15.20  73.61   0.00  11.32  91.66   3.07  36.30
   4_xyz:  91.66   0.00  15.20  73.61   0.00  11.32  91.66   3.07  36.30
   4_adp: 106.81   0.00  15.93 106.81   0.00  10.95  89.97   3.47  43.05
   4_occ: 106.81   0.00  15.93 106.81   0.00  10.95  89.97   3.47  43.05
   5_bss: 106.81   0.00  15.93 106.81   0.00  10.95  89.97   3.47  43.05
   5_xyz: 106.81   0.00  15.93 106.81   0.00  10.95  89.97   3.47  43.05
   5_adp: 108.32   0.00  15.14 108.32   0.00  10.47  87.15   3.29  40.53
   5_occ: 108.32   0.00  15.14 108.32   0.00  10.47  87.15   3.29  40.53
   5_bss: 108.94   0.63  15.76 108.94   0.63  11.10  87.78   3.91  41.15
------------------------------------------------------------------------
 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:    1.168    0.023    0.412
   1_adp:    1.168    0.023    0.412
   1_occ:    1.168    0.023    0.412
   2_bss:    1.168    0.023    0.412
   2_xyz:    1.950    0.036    0.568
   2_adp:    1.950    0.036    0.568
   2_occ:    1.950    0.036    0.568
   3_bss:    1.950    0.036    0.568
   3_xyz:    1.679    0.034    0.669
   3_adp:    1.679    0.034    0.669
   3_occ:    1.679    0.034    0.669
   4_bss:    1.679    0.034    0.669
   4_xyz:    1.807    0.018    0.793
   4_adp:    1.807    0.018    0.793
   4_occ:    1.807    0.018    0.793
   5_bss:    1.807    0.018    0.793
   5_xyz:    1.826    0.069    0.810
   5_adp:    1.826    0.069    0.810
   5_occ:    1.826    0.069    0.810
   5_bss:    1.826    0.069    0.810
------------------------------------------------------------------------

CPU time actual refinement: 358.70


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_814/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_814/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_814/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_814/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_814/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 358.56 
  Macro-tasks:
    bulk solvent and scale       = 42.63  
    individual site refinement   = 144.02 
    weights calculation          = 32.21  
    collect and process          = 6.39   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 225.34 
  Micro-tasks:
    mask                            = 2.36   
    f_calc                          = 119.07 
    alpha_beta                      = 8.36   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 121.03 
    fmodel                         = 7.51   
    r_factors                      = 0.26   
    phase_errors                   = 10.82  
    foms                           = 0.22   
    TOTAL for micro-tasks          = 270.79 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 5.114 micro seconds
Total CPU time: 6.20 minutes
from_scatterers_fft:    645 calls, 118.64 s
gradients_fft:          589 calls, 110.41 s

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

# Date 2008-01-16 Time 02:29:22 PST -0800 (1200479362.85 s)
Start R-work = 0.4908, R-free = 0.4925 (no bulk solvent and anisotropic scale)
Final R-work = 0.1429, R-free = 0.1917 (no bulk solvent and anisotropic scale)

Start R-work = 0.4836, R-free = 0.4821
Final R-work = 0.1265, R-free = 0.1738