# Date 2008-01-16 Time 03:21:02 PST -0800 (1200482462.30 s)
#phil __OFF__

Command line arguments: "../1204.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 1259
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1204

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.655, 48.1033, 86.39, 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: 3.28, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 48.1033, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2108 2.00132
Completeness in resolution range: 0.946146
Completeness with d_max=infinity: 0.943275

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2108
                             d_min =   2.0013

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 48.1033, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2108 2.00132
Completeness in resolution range: 0.946146
Completeness with d_max=infinity: 0.943275

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2112 -  4.2826 [2180/2209]  1962   218  10.0%
  bin  2:  4.2826 -  3.4119 [2072/2095]  1866   206   9.9%
  bin  3:  3.4119 -  2.9843 [2064/2086]  1855   209  10.1%
  bin  4:  2.9843 -  2.7131 [2048/2067]  1850   198   9.7%
  bin  5:  2.7131 -  2.5196 [2044/2073]  1832   212  10.4%
  bin  6:  2.5196 -  2.3716 [2011/2052]  1815   196   9.7%
  bin  7:  2.3716 -  2.2532 [1996/2031]  1794   202  10.1%
  bin  8:  2.2532 -  2.1554 [2001/2039]  1803   198   9.9%
  bin  9:  2.1554 -  2.0727 [1998/2030]  1794   204  10.2%
  bin 10:  2.0727 -  2.0013 [1175/2022]  1059   116   9.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1204/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.19 -     1.93: 5
        1.93 -     2.68: 87
        2.68 -     3.42: 4348
        3.42 -     4.16: 9189
        4.16 -     4.90: 14142
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.194 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.608 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 277 " - " O   HOH Z 343 "  1.685 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.793 3.040 -x+1/2,-y+1,z-1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 27766 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_1204/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1204/model_refine_001.geo

CPU time processing inputs: 9.22


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.655 48.10325 86.39 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: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5052   r_free= 0.4840   ksol= 0.00   Bsol= 0.00   scale= 0.760    |
|                                                                             |
| 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: 6.305730                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2112 -  4.7768 0.99   1411  155 0.4187 0.4239      6.6412      6.6355|
|  2:  4.7768 -  3.8111 0.99   1360  150 0.4400 0.4721       6.876      6.8902|
|  3:  3.8111 -  3.3351 0.99   1330  155 0.4808 0.4019      6.7302        6.67|
|  4:  3.3351 -  3.0328 0.99   1331  145 0.5111 0.4469      6.5654      6.5043|
|  5:  3.0328 -  2.8169 0.99   1309  146 0.5376 0.5386      6.4012      6.4291|
|  6:  2.8169 -  2.6518 0.98   1303  145 0.5380 0.4821      6.2946      6.1703|
|  7:  2.6518 -  2.5196 0.99   1321  147 0.5203 0.4880      6.2595      6.2378|
|  8:  2.5196 -  2.4104 0.99   1288  144 0.5314 0.5248      6.1612      6.1869|
|  9:  2.4104 -  2.3179 0.98   1298  143 0.5450 0.5679      6.1397      6.1253|
| 10:  2.3179 -  2.2382 0.98   1279  138 0.5395 0.5040      6.1087      6.1441|
| 11:  2.2382 -  2.1684 0.98   1284  145 0.5484 0.5224      6.0484      6.0459|
| 12:  2.1684 -  2.1066 0.99   1270  140 0.5405 0.5098      5.9771      5.9966|
| 13:  2.1066 -  2.0512 0.97   1298  144 0.5379 0.5138        5.88      5.8403|
| 14:  2.0512 -  2.0013 0.42    548   62 0.5553 0.5324      5.8415      5.7336|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2112 -  4.7768  1411   155  0.64  39.24   0.77     0.68      91191.36|
|  2:  4.7768 -  3.8111  1360   150  0.65  39.40   0.85     0.70     124186.41|
|  3:  3.8111 -  3.3351  1330   155  0.55  47.90   0.78     0.65     130250.95|
|  4:  3.3351 -  3.0328  1331   145  0.45  55.61   0.76     0.55     112683.48|
|  5:  3.0328 -  2.8169  1309   146  0.39  60.38   0.70     0.47      88313.16|
|  6:  2.8169 -  2.6518  1303   145  0.38  61.19   0.71     0.44      71166.58|
|  7:  2.6518 -  2.5196  1321   147  0.37  61.77   0.72     0.41      64055.42|
|  8:  2.5196 -  2.4104  1288   144  0.28  68.92   0.70     0.33      63868.29|
|  9:  2.4104 -  2.3179  1298   143  0.20  75.04   0.69     0.23      63815.83|
| 10:  2.3179 -  2.2382  1279   138  0.19  76.15   0.72     0.22      59960.95|
| 11:  2.2382 -  2.1684  1284   145  0.23  72.52   0.72     0.28      51932.93|
| 12:  2.1684 -  2.1066  1270   140  0.29  68.63   0.73     0.36      45239.34|
| 13:  2.1066 -  2.0512  1298   144  0.29  68.31   0.69     0.36      38102.98|
| 14:  2.0512 -  2.0013   548    62  0.24  72.11   0.71     0.28      32913.58|
|alpha:            min =        0.22 max =            0.70 mean =         0.44|
|beta:             min =    32913.58 max =       130250.95 mean =     76412.07|
|figures of merit: min =        0.00 max =            1.00 mean =         0.38|
|phase err.(work): min =        0.00 max =           90.00 mean =        61.21|
|phase err.(test): min =        0.00 max =           89.99 mean =        61.16|
|-----------------------------------------------------------------------------|

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

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 1
total                    = 1

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.484444             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.771   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.632152              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.700   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       24 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      163 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      674 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1476 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2567 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3847 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     4964 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6426 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7594 |
|-----------------------------------------------------------------------------|
|-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 |       54.622 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  1.196 |       1.876 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.411)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 12.411)------------------------------------------|
|    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: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5091   r_free= 0.4923   ksol= 0.00   Bsol= 0.00   scale= 0.734    |
|                                                                             |
| 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:   0.87 A                  |
| x-ray target function (ml) for work reflections: 6.306233                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4993   r_free= 0.4782   ksol= 0.30   Bsol= 50.00   scale= 0.928   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.84,10.91,5.93,0.00,0.00,0.00); trace/3= 7.89                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.86 A                  |
| x-ray target function (ml) for work reflections: 6.303206                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 18.028127             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.975   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.413584              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.750   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4993      final r-factor (work) = 0.4358          |
| start r-factor (free) = 0.4782      final r-factor (free) = 0.4468          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 111.4303 = 18.03 * 0.50 * 6.3021 + 1.00 * 54.6224                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 56.4530 = 18.03 * 0.50 * 6.2451 + 1.00 * 0.1595                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4358      final r-factor (work) = 0.3946          |
| start r-factor (free) = 0.4468      final r-factor (free) = 0.4304          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.8427 = 1.41 * 1.00 * 6.2451 + 1.00 * 0.0148                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.7731 = 1.41 * 1.00 * 6.1919 + 1.00 * 0.0204                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.411)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    140.53  15.43    None  None   None       |
|    all(noH): 2823   0      0.00    140.53  15.43    None  None   None       |
|    Sol.    : 438    0      0.00    140.53  28.01    None  None   None       |
|    Mac.    : 2385   0      0.00    78.47   13.12    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 -  14.053: 1680   |   5:    70.264 -  84.316:   15        |
|      1:    14.053 -  28.105:  731   |   6:    84.316 -  98.369:    6        |
|      2:    28.105 -  42.158:  247   |   7:    98.369 - 112.422:    3        |
|      3:    42.158 -  56.211:   93   |   8:   112.422 - 126.474:    2        |
|      4:    56.211 -  70.264:   45   |   9:   126.474 - 140.527:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3946 r_free = 0.4304             target_work(ml) = 6.180         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3938 r_free = 0.4301             target_work(ml) = 6.179         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3938   r_free= 0.4301   ksol= 0.30   Bsol= 50.00   scale= 1.053   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.84,10.91,5.93,0.00,0.00,0.00); trace/3= 7.89                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.179092                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3926   r_free= 0.4272   ksol= 0.29   Bsol= 50.00   scale= 0.981   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.81,6.75,3.76,0.00,0.00,0.00); trace/3= 4.78                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.180929                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.044490             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.840  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.640281              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 122.904  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3926      final r-factor (work) = 0.3323          |
| start r-factor (free) = 0.4272      final r-factor (free) = 0.4007          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 37.4258 = 12.04 * 0.50 * 6.1881 + 1.00 * 0.1592                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 36.8648 = 12.04 * 0.50 * 6.1025 + 1.00 * 0.1137                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3323      final r-factor (work) = 0.3222          |
| start r-factor (free) = 0.4007      final r-factor (free) = 0.3905          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9307 = 0.64 * 1.00 * 6.1025 + 1.00 * 0.0233                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8981 = 0.64 * 1.00 * 6.0597 + 1.00 * 0.0182                               |
|-----------------------------------------------------------------------------|
| number of iterations = 15      |    number of function evaluations = 17     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.411)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    138.13  14.76    None  None   None       |
|    all(noH): 2823   0      0.00    138.13  14.76    None  None   None       |
|    Sol.    : 438    0      0.00    138.13  29.27    None  None   None       |
|    Mac.    : 2385   0      0.00    80.35   12.09    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  13.813: 1687   |   5:    69.063 -  82.876:   13        |
|      1:    13.813 -  27.625:  743   |   6:    82.876 -  96.689:    6        |
|      2:    27.625 -  41.438:  251   |   7:    96.689 - 110.501:    3        |
|      3:    41.438 -  55.251:   82   |   8:   110.501 - 124.314:    1        |
|      4:    55.251 -  69.063:   36   |   9:   124.314 - 138.127:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3222 r_free = 0.3905             target_work(ml) = 6.050         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3220 r_free = 0.3909             target_work(ml) = 6.050         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3220   r_free= 0.3909   ksol= 0.29   Bsol= 50.00   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.81,6.75,3.76,0.00,0.00,0.00); trace/3= 4.78                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.050289                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3220   r_free= 0.3893   ksol= 0.30   Bsol= 50.00   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.09,5.34,3.44,0.00,0.00,0.00); trace/3= 3.96                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.049831                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.139301             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 110.898  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.778381              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 101.769  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3220      final r-factor (work) = 0.2581          |
| start r-factor (free) = 0.3893      final r-factor (free) = 0.3123          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.8333 = 10.14 * 0.50 * 6.0595 + 1.00 * 0.1137                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.3777 = 10.14 * 0.50 * 5.9699 + 1.00 * 0.1126                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2581      final r-factor (work) = 0.2319          |
| start r-factor (free) = 0.3123      final r-factor (free) = 0.2914          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6636 = 0.78 * 1.00 * 5.9699 + 1.00 * 0.0168                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5365 = 0.78 * 1.00 * 5.8080 + 1.00 * 0.0157                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.411)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    134.77  15.12    None  None   None       |
|    all(noH): 2823   0      0.00    134.77  15.12    None  None   None       |
|    Sol.    : 438    0      0.93    134.77  37.32    None  None   None       |
|    Mac.    : 2385   0      0.00    82.04   11.04    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  13.477: 1769   |   5:    67.386 -  80.863:   33        |
|      1:    13.477 -  26.955:  586   |   6:    80.863 -  94.341:    9        |
|      2:    26.955 -  40.432:  228   |   7:    94.341 - 107.818:    2        |
|      3:    40.432 -  53.909:  139   |   8:   107.818 - 121.295:    0        |
|      4:    53.909 -  67.386:   56   |   9:   121.295 - 134.772:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2319 r_free = 0.2914             target_work(ml) = 5.780         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2317 r_free = 0.2912             target_work(ml) = 5.779         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2317   r_free= 0.2912   ksol= 0.30   Bsol= 50.00   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.09,5.34,3.44,0.00,0.00,0.00); trace/3= 3.96                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.779003                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2310   r_free= 0.2906   ksol= 0.31   Bsol= 50.00   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.10,3.61,2.35,0.00,0.00,0.00); trace/3= 2.68                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.779191                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.781062              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.851  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.291072              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.394  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2310      final r-factor (work) = 0.1786          |
| start r-factor (free) = 0.2906      final r-factor (free) = 0.2333          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.8057 = 6.78 * 0.50 * 5.8083 + 1.00 * 0.1126                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.3271 = 6.78 * 0.50 * 5.6722 + 1.00 * 0.0955                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1786      final r-factor (work) = 0.1663          |
| start r-factor (free) = 0.2333      final r-factor (free) = 0.2132          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6667 = 0.29 * 1.00 * 5.6722 + 1.00 * 0.0157                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6173 = 0.29 * 1.00 * 5.5171 + 1.00 * 0.0114                               |
|-----------------------------------------------------------------------------|
| number of iterations = 23      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.411)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    126.88  14.31    None  None   None       |
|    all(noH): 2823   0      0.00    126.88  14.31    None  None   None       |
|    Sol.    : 438    0      1.75    126.88  38.04    None  None   None       |
|    Mac.    : 2385   0      0.00    79.66   9.95     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 -  12.689: 1882   |   5:    63.443 -  76.131:   36        |
|      1:    12.689 -  25.377:  481   |   6:    76.131 -  88.819:    9        |
|      2:    25.377 -  38.066:  194   |   7:    88.819 - 101.508:    2        |
|      3:    38.066 -  50.754:  145   |   8:   101.508 - 114.196:    0        |
|      4:    50.754 -  63.443:   73   |   9:   114.196 - 126.885:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1663 r_free = 0.2132             target_work(ml) = 5.480         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1662 r_free = 0.2133             target_work(ml) = 5.479         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1662   r_free= 0.2133   ksol= 0.31   Bsol= 50.00   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.10,3.61,2.35,0.00,0.00,0.00); trace/3= 2.68                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.479109                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1662   r_free= 0.2144   ksol= 0.33   Bsol= 65.09   scale= 0.985   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.33,2.33,1.99,0.00,0.00,0.00); trace/3= 1.88                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.481410                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.425943              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 115.069  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.244850              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 111.024  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1662      final r-factor (work) = 0.1425          |
| start r-factor (free) = 0.2144      final r-factor (free) = 0.1900          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.5510 = 3.43 * 0.50 * 5.5199 + 1.00 * 0.0955                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.3586 = 3.43 * 0.50 * 5.4160 + 1.00 * 0.0811                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1425      final r-factor (work) = 0.1373          |
| start r-factor (free) = 0.1900      final r-factor (free) = 0.1874          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3388 = 0.24 * 1.00 * 5.4160 + 1.00 * 0.0127                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3435 = 0.24 * 1.00 * 5.3350 + 1.00 * 0.0372                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.411)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    122.41  14.17    None  None   None       |
|    all(noH): 2823   0      0.00    122.41  14.17    None  None   None       |
|    Sol.    : 438    0      1.97    122.41  38.46    None  None   None       |
|    Mac.    : 2385   0      0.00    80.25   9.71     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.241: 1888   |   5:    61.206 -  73.447:   32        |
|      1:    12.241 -  24.482:  484   |   6:    73.447 -  85.688:   16        |
|      2:    24.482 -  36.723:  161   |   7:    85.688 -  97.929:    1        |
|      3:    36.723 -  48.965:  143   |   8:    97.929 - 110.170:    0        |
|      4:    48.965 -  61.206:   97   |   9:   110.170 - 122.411:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1373 r_free = 0.1874             target_work(ml) = 5.325         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1370 r_free = 0.1871             target_work(ml) = 5.324         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1370   r_free= 0.1871   ksol= 0.33   Bsol= 65.09   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.33,2.33,1.99,0.00,0.00,0.00); trace/3= 1.88                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.323769                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2112 -  4.7768 0.99   1411  155 0.1068 0.1378      5.4642      5.6152|
|  2:  4.7768 -  3.8111 0.99   1360  150 0.0964 0.1302      5.5443      5.7675|
|  3:  3.8111 -  3.3351 0.99   1330  155 0.1271 0.1811      5.6383      5.9732|
|  4:  3.3351 -  3.0328 0.99   1331  145 0.1508 0.1863      5.6277      5.7788|
|  5:  3.0328 -  2.8169 0.99   1309  146 0.1689 0.2008      5.5273      5.6835|
|  6:  2.8169 -  2.6518 0.98   1303  145 0.1577 0.2329      5.4008      5.6069|
|  7:  2.6518 -  2.5196 0.99   1321  147 0.1513 0.2096      5.3386      5.5846|
|  8:  2.5196 -  2.4104 0.99   1288  144 0.1494 0.1939      5.2419      5.4144|
|  9:  2.4104 -  2.3179 0.98   1298  143 0.1519 0.2252      5.2248      5.4595|
| 10:  2.3179 -  2.2382 0.98   1279  138 0.1473 0.2162      5.1786      5.4445|
| 11:  2.2382 -  2.1684 0.98   1284  145 0.1471 0.2085       5.148      5.4232|
| 12:  2.1684 -  2.1066 0.99   1270  140 0.1365 0.1898      5.0343       5.218|
| 13:  2.1066 -  2.0512 0.97   1298  144 0.1488 0.2150      4.9742      5.2229|
| 14:  2.0512 -  2.0013 0.42    548   62 0.1407 0.2077      4.8846      5.0926|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2112 -  4.7768  1411   155  0.93  10.48   0.96     0.94       8859.44|
|  2:  4.7768 -  3.8111  1360   150  0.94   9.78   1.00     0.99      11469.16|
|  3:  3.8111 -  3.3351  1330   155  0.91  14.15   1.01     1.01      14413.22|
|  4:  3.3351 -  3.0328  1331   145  0.89  17.10   1.00     0.97      14240.23|
|  5:  3.0328 -  2.8169  1309   146  0.86  20.02   1.00     0.98      12227.34|
|  6:  2.8169 -  2.6518  1303   145  0.87  19.20   0.98     0.95       9830.49|
|  7:  2.6518 -  2.5196  1321   147  0.88  18.67   0.99     0.95       8549.73|
|  8:  2.5196 -  2.4104  1288   144  0.88  18.60   0.99     0.95       7385.81|
|  9:  2.4104 -  2.3179  1298   143  0.87  19.55   1.00     0.95       7204.95|
| 10:  2.3179 -  2.2382  1279   138  0.87  19.78   0.99     0.94       6685.37|
| 11:  2.2382 -  2.1684  1284   145  0.86  20.42   0.99     0.94       6452.12|
| 12:  2.1684 -  2.1066  1270   140  0.89  18.34   0.99     0.96       5338.68|
| 13:  2.1066 -  2.0512  1298   144  0.86  20.38   0.99     0.99       4767.45|
| 14:  2.0512 -  2.0013   548    62  0.87  19.67   0.97     0.92       3954.97|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     3954.97 max =        14413.22 mean =      8914.73|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.87 mean =        17.41|
|phase err.(test): min =        0.00 max =           88.54 mean =        16.66|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1375   r_free= 0.1875   ksol= 0.32   Bsol= 65.59   scale= 0.983   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.56,0.26,0.29,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.325114                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1375   r_free= 0.1875   ksol= 0.32   Bsol= 65.59   scale= 0.983   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.56,0.26,0.29,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.325114                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2112 -  4.7768 0.99   1411  155 0.1092 0.1383      5.4697      5.6077|
|  2:  4.7768 -  3.8111 0.99   1360  150 0.0976 0.1309      5.5513      5.7733|
|  3:  3.8111 -  3.3351 0.99   1330  155 0.1273 0.1818      5.6418      5.9782|
|  4:  3.3351 -  3.0328 0.99   1331  145 0.1511 0.1876      5.6297       5.783|
|  5:  3.0328 -  2.8169 0.99   1309  146 0.1691 0.2017      5.5278      5.6865|
|  6:  2.8169 -  2.6518 0.98   1303  145 0.1577 0.2313      5.4011      5.6046|
|  7:  2.6518 -  2.5196 0.99   1321  147 0.1513 0.2100      5.3386      5.5852|
|  8:  2.5196 -  2.4104 0.99   1288  144 0.1490 0.1937      5.2416       5.414|
|  9:  2.4104 -  2.3179 0.98   1298  143 0.1516 0.2250      5.2242      5.4584|
| 10:  2.3179 -  2.2382 0.98   1279  138 0.1471 0.2169      5.1784      5.4464|
| 11:  2.2382 -  2.1684 0.98   1284  145 0.1471 0.2083      5.1476      5.4227|
| 12:  2.1684 -  2.1066 0.99   1270  140 0.1362 0.1905      5.0345      5.2209|
| 13:  2.1066 -  2.0512 0.97   1298  144 0.1489 0.2151      4.9747      5.2241|
| 14:  2.0512 -  2.0013 0.42    548   62 0.1404 0.2057      4.8832      5.0871|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2112 -  4.7768  1411   155  0.93  10.42   0.96     0.93       8622.61|
|  2:  4.7768 -  3.8111  1360   150  0.94   9.77   1.00     0.98      11467.39|
|  3:  3.8111 -  3.3351  1330   155  0.91  14.30   1.01     1.01      14611.18|
|  4:  3.3351 -  3.0328  1331   145  0.89  17.15   0.99     0.96      14314.50|
|  5:  3.0328 -  2.8169  1309   146  0.86  20.08   0.99     0.98      12264.60|
|  6:  2.8169 -  2.6518  1303   145  0.87  19.21   0.97     0.95       9848.06|
|  7:  2.6518 -  2.5196  1321   147  0.88  18.68   0.98     0.95       8560.55|
|  8:  2.5196 -  2.4104  1288   144  0.88  18.61   0.98     0.94       7394.17|
|  9:  2.4104 -  2.3179  1298   143  0.87  19.55   0.99     0.94       7206.16|
| 10:  2.3179 -  2.2382  1279   138  0.87  19.78   0.98     0.93       6689.81|
| 11:  2.2382 -  2.1684  1284   145  0.86  20.43   0.98     0.92       6456.33|
| 12:  2.1684 -  2.1066  1270   140  0.89  18.37   0.97     0.95       5354.71|
| 13:  2.1066 -  2.0512  1298   144  0.86  20.37   0.97     0.97       4766.24|
| 14:  2.0512 -  2.0013   548    62  0.87  19.64   0.96     0.91       3937.18|
|alpha:            min =        0.91 max =            1.01 mean =         0.95|
|beta:             min =     3937.18 max =        14611.18 mean =      8922.89|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.94 mean =        17.43|
|phase err.(test): min =        0.00 max =           88.29 mean =        16.64|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.411)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.62    124.03  15.79    None  None   None       |
|    all(noH): 2823   0      1.62    124.03  15.79    None  None   None       |
|    Sol.    : 438    0      3.59    124.03  40.08    None  None   None       |
|    Mac.    : 2385   0      1.62    81.87   11.33    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.621 -  13.862: 1888   |   5:    62.827 -  75.068:   32        |
|      1:    13.862 -  26.104:  484   |   6:    75.068 -  87.309:   16        |
|      2:    26.104 -  38.345:  161   |   7:    87.309 -  99.550:    1        |
|      3:    38.345 -  50.586:  143   |   8:    99.550 - 111.791:    0        |
|      4:    50.586 -  62.827:   97   |   9:   111.791 - 124.032:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 337         
Filter by distance & map next to the model:
   mapped sites are within: 0.623 - 5.572
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 332 from: 337
   mapped sites are within: 0.729 - 5.572

peak=    7.036 closest distance to " O   HOH Z 120 " =    1.492
peak=    6.750 closest distance to " CG2 VAL A 296 " =    1.260
peak=    6.657 closest distance to " O   HOH Z 426 " =    1.292
peak=    6.481 closest distance to " CG1 ILE A 234 " =    1.477
peak=    5.930 closest distance to " NH1BARG A 275 " =    1.081
peak=    5.925 closest distance to " O   HOH Z 210 " =    1.558
peak=    5.498 closest distance to " O   HOH Z 102 " =    1.570
peak=    5.325 closest distance to " CG  LEU A   5 " =    1.381
peak=    5.287 closest distance to " O   HOH Z  37 " =    1.193
peak=    5.259 closest distance to " O   HOH Z 111 " =    2.055
peak=    5.170 closest distance to " CB  SER A  63 " =    1.304
peak=    4.835 closest distance to " O   HOH Z  47 " =    1.722
peak=    4.811 closest distance to " O   HOH Z 404 " =    1.443
peak=    4.784 closest distance to " OD1 ASN A 301 " =    1.050
peak=    4.755 closest distance to " CB  VAL A 230 " =    1.263
peak=    4.735 closest distance to " O   HOH Z 117 " =    1.248
peak=    4.622 closest distance to " CG  PRO A  54 " =    1.252
peak=    4.598 closest distance to " O   HOH Z 425 " =    1.738
peak=    4.545 closest distance to " O   HOH Z 410 " =    1.076
peak=    4.532 closest distance to " O   HOH Z 431 " =    1.879
peak=    4.508 closest distance to " CA  TYR A  30 " =    0.921
peak=    4.502 closest distance to " O   HOH Z 395 " =    1.489
peak=    4.497 closest distance to " O   HOH Z  54 " =    1.413
peak=    4.485 closest distance to " CB  GLN A 223 " =    1.450
peak=    4.478 closest distance to " O   HOH Z 411 " =    2.983
peak=    4.407 closest distance to " O   HOH Z 422 " =    1.266
peak=    4.365 closest distance to " CG1 VAL A 230 " =    1.196
peak=    4.316 closest distance to " CZ  PHE A 218 " =    1.103
peak=    4.304 closest distance to " CG2 VAL A 230 " =    1.122
peak=    4.264 closest distance to " O   HOH Z 174 " =    1.843
peak=    4.243 closest distance to " CB  PRO A  54 " =    0.986
peak=    4.240 closest distance to " OE1 GLN A  88 " =    0.989
peak=    4.211 closest distance to " O   HOH Z 234 " =    3.494
peak=    4.193 closest distance to " O   HOH Z 184 " =    1.647
peak=    4.181 closest distance to " O   HOH Z  67 " =    1.901
peak=    4.170 closest distance to " CD2 LEU A 228 " =    1.248
peak=    4.162 closest distance to " O   HOH Z 388 " =    1.243
peak=    4.157 closest distance to " O   HOH Z  82 " =    0.944
peak=    4.152 closest distance to " O   HOH Z 303 " =    2.527
peak=    4.138 closest distance to " CG  PRO A 198 " =    1.280
peak=    4.135 closest distance to " O   HOH Z 154 " =    1.522
peak=    4.133 closest distance to " O   HOH Z 411 " =    1.498
peak=    4.106 closest distance to " O   HOH Z 418 " =    1.966
peak=    4.106 closest distance to " O   HOH Z 214 " =    1.549
peak=    4.104 closest distance to " O   HOH Z 134 " =    2.086
peak=    4.089 closest distance to " O   HOH Z 434 " =    2.292
peak=    4.077 closest distance to " CB  TRP A 179 " =    1.361
peak=    4.072 closest distance to " O   HOH Z  15 " =    1.894
peak=    4.047 closest distance to " O   HOH Z 246 " =    1.693
peak=    4.041 closest distance to " O   HOH Z  57 " =    1.032
peak=    4.034 closest distance to " CG1 VAL A 153 " =    1.104
peak=    4.022 closest distance to " N   SER A 164 " =    0.961
peak=    4.022 closest distance to " CA  ARG A 195 " =    1.195
peak=    4.017 closest distance to " CD  LYS A 166 " =    1.620
peak=    4.011 closest distance to " CB  ASN A 148 " =    1.380
peak=    4.005 closest distance to " O   HOH Z 272 " =    1.890
peak=    4.004 closest distance to " O   HOH Z 332 " =    1.537
peak=    3.997 closest distance to " OE1 GLN A  11 " =    2.095
peak=    3.992 closest distance to " O   HOH Z  48 " =    1.952
peak=    3.977 closest distance to " O   HOH Z 416 " =    1.379
peak=    3.970 closest distance to " CG2 THR A 221 " =    1.123
peak=    3.935 closest distance to " CD  ARG A 159 " =    0.832
peak=    3.930 closest distance to " O   HOH Z 420 " =    5.572
peak=    3.924 closest distance to " CD ALYS A 290 " =    1.185
peak=    3.919 closest distance to " CB  ARG A 275 " =    0.837
peak=    3.907 closest distance to " CG AARG A 275 " =    1.137
peak=    3.890 closest distance to " O   HOH Z 403 " =    1.882
peak=    3.890 closest distance to " O   HOH Z 133 " =    2.004
peak=    3.882 closest distance to " CA  MET A  40 " =    1.190
peak=    3.877 closest distance to " CG  LEU A 228 " =    1.330
peak=    3.873 closest distance to " O   HOH Z 394 " =    1.779
peak=    3.871 closest distance to " O   HOH Z 377 " =    1.613
peak=    3.869 closest distance to " CG  PRO A 213 " =    1.260
peak=    3.867 closest distance to " O   HOH Z 146 " =    1.800
peak=    3.852 closest distance to " O   HOH Z 126 " =    1.620
peak=    3.845 closest distance to " CA  GLY A 196 " =    0.899
peak=    3.841 closest distance to " O   HOH Z  63 " =    2.087
peak=    3.836 closest distance to " CB  ASN A 285 " =    0.877
peak=    3.825 closest distance to " O   HOH Z 393 " =    3.748
peak=    3.819 closest distance to " O   PRO A 198 " =    1.609
peak=    3.808 closest distance to " O   HOH Z 406 " =    1.530
peak=    3.796 closest distance to " CB  ALA A 100 " =    1.556
peak=    3.786 closest distance to " O   HOH Z  80 " =    2.275
peak=    3.782 closest distance to " CB  GLN A  88 " =    1.184
peak=    3.782 closest distance to " O   HOH Z 265 " =    2.084
peak=    3.776 closest distance to " CA  ALA A  21 " =    1.278
peak=    3.770 closest distance to " CG  GLN A  77 " =    0.847
peak=    3.762 closest distance to " O   HOH Z 234 " =    1.730
peak=    3.762 closest distance to " O   HOH Z 389 " =    2.114
peak=    3.760 closest distance to " O   GLY A  23 " =    2.480
peak=    3.757 closest distance to " CE  LYS A 119 " =    1.398
peak=    3.750 closest distance to " CB  GLU A 128 " =    1.152
peak=    3.746 closest distance to " CB  TRP A 266 " =    0.942
peak=    3.746 closest distance to " O   HOH Z  43 " =    2.087
peak=    3.743 closest distance to " CB  GLN A 183 " =    1.116
peak=    3.740 closest distance to " NH2 ARG A 156 " =    1.162
peak=    3.738 closest distance to " CG1 ILE A  33 " =    1.341
peak=    3.728 closest distance to " NH1 ARG A  14 " =    1.171
peak=    3.728 closest distance to " O   HOH Z   4 " =    1.621
peak=    3.716 closest distance to " O   HOH Z 359 " =    1.656
peak=    3.713 closest distance to " CB  PRO A 198 " =    0.950
peak=    3.712 closest distance to " NH2BARG A 102 " =    1.113
peak=    3.711 closest distance to " O   HOH Z  88 " =    3.326
peak=    3.708 closest distance to " O   HOH Z 104 " =    2.914
peak=    3.704 closest distance to " NE2 HIS A 115 " =    1.131
peak=    3.699 closest distance to " O   HOH Z 415 " =    1.318
peak=    3.689 closest distance to " O   HOH Z 418 " =    3.104
peak=    3.666 closest distance to " CB  TYR A  30 " =    0.984
peak=    3.664 closest distance to " N   ASP A 298 " =    0.934
peak=    3.656 closest distance to " N   LYS A 166 " =    0.908
peak=    3.656 closest distance to " CB  ASP A 124 " =    0.852
peak=    3.655 closest distance to " O   HOH Z 245 " =    1.393
peak=    3.654 closest distance to " CB  ALA A   1 " =    1.284
peak=    3.648 closest distance to " O   HOH Z 277 " =    2.703
peak=    3.646 closest distance to " NH1AARG A 145 " =    1.184
peak=    3.646 closest distance to " O   HOH Z 271 " =    2.315
peak=    3.643 closest distance to " N   TYR A  15 " =    0.875
peak=    3.642 closest distance to " O   HOH Z 301 " =    1.725
peak=    3.640 closest distance to " O   HOH Z  54 " =    1.173
peak=    3.636 closest distance to " OE1 GLN A  73 " =    1.337
peak=    3.628 closest distance to " CB  SER A  26 " =    0.982
peak=    3.624 closest distance to " CB  ASN A 187 " =    1.064
peak=    3.623 closest distance to " CB  SER A 141 " =    1.034
peak=    3.615 closest distance to " NZ  LYS A 117 " =    3.045
peak=    3.602 closest distance to " CB  MET A  40 " =    0.759
peak=    3.600 closest distance to " O   HOH Z 437 " =    2.307
peak=    3.598 closest distance to " O   HOH Z  44 " =    2.349
peak=    3.597 closest distance to " O   HOH Z 132 " =    2.410
peak=    3.594 closest distance to " CA  SER A  87 " =    0.818
peak=    3.592 closest distance to " O   HOH Z 155 " =    2.939
peak=    3.587 closest distance to " O   HOH Z  49 " =    1.275
peak=    3.584 closest distance to " O   HOH Z 415 " =    1.758
peak=    3.577 closest distance to " CB  VAL A 202 " =    1.422
peak=    3.561 closest distance to " N   ILE A  33 " =    1.084
peak=    3.556 closest distance to " CB  ALA A 299 " =    0.960
peak=    3.554 closest distance to " O   GLY A  91 " =    1.192
peak=    3.541 closest distance to " O   HOH Z 374 " =    2.931
peak=    3.532 closest distance to " O   HOH Z 128 " =    2.286
peak=    3.528 closest distance to " O   HOH Z 369 " =    1.819
peak=    3.516 closest distance to " O   HOH Z  35 " =    1.675
peak=    3.514 closest distance to " O   HOH Z 182 " =    1.161
peak=    3.510 closest distance to " O   HOH Z 232 " =    2.199
peak=    3.509 closest distance to " N   TYR A 116 " =    1.804
peak=    3.499 closest distance to " O   ASP A 124 " =    1.296
peak=    3.497 closest distance to " CA  MET A 105 " =    1.188
peak=    3.495 closest distance to " CB  LEU A 261 " =    1.136
peak=    3.494 closest distance to " CG2 ILE A 234 " =    1.101
peak=    3.494 closest distance to " CB  ALA A 256 " =    1.377
peak=    3.488 closest distance to " CB  SER A  62 " =    0.876
peak=    3.488 closest distance to " OE1 GLU A   2 " =    1.946
peak=    3.485 closest distance to " CD2 LEU A   5 " =    1.408
peak=    3.482 closest distance to " O   HOH Z 370 " =    1.116
peak=    3.480 closest distance to " CA  ILE A 106 " =    0.801
peak=    3.480 closest distance to " O   HOH Z  95 " =    1.602
peak=    3.476 closest distance to " O   ALA A 165 " =    1.356
peak=    3.474 closest distance to " CG2 VAL A 296 " =    1.420
peak=    3.474 closest distance to " CB  MET A 105 " =    1.369
peak=    3.472 closest distance to " CE BMET A  47 " =    1.355
peak=    3.472 closest distance to " C   VAL A 265 " =    1.127
peak=    3.471 closest distance to " O   HOH Z 236 " =    2.022
peak=    3.471 closest distance to " O   HOH Z  57 " =    2.669
peak=    3.468 closest distance to " O   HOH Z  85 " =    2.160
peak=    3.466 closest distance to " CA  VAL A  41 " =    0.742
peak=    3.457 closest distance to " CE3 TRP A  85 " =    1.408
peak=    3.457 closest distance to " O   HOH Z 327 " =    1.801
peak=    3.453 closest distance to " O   HOH Z  40 " =    1.871
peak=    3.453 closest distance to " O   HOH Z   5 " =    1.996
peak=    3.450 closest distance to " O   HOH Z 149 " =    2.125
peak=    3.445 closest distance to " CA  GLU A 128 " =    1.328
peak=    3.443 closest distance to " CB  ASP A 140 " =    0.790
peak=    3.438 closest distance to " O   HOH Z 130 " =    1.118
peak=    3.436 closest distance to " NZ  LYS A  76 " =    1.656
peak=    3.436 closest distance to " CB  GLU A 236 " =    1.063
peak=    3.435 closest distance to " CG2 THR A 220 " =    0.733
peak=    3.433 closest distance to " CA  ARG A  66 " =    0.948
peak=    3.432 closest distance to " CG2 ILE A 106 " =    0.938
peak=    3.430 closest distance to " CA  ASP A 191 " =    0.794
peak=    3.422 closest distance to " CA  ALA A 295 " =    1.207
peak=    3.422 closest distance to " OD1 ASN A 217 " =    1.736
peak=    3.419 closest distance to " CG  MET A 185 " =    1.363
peak=    3.418 closest distance to " CB  GLU A 152 " =    1.077
peak=    3.417 closest distance to " CB  SER A  28 " =    1.068
peak=    3.417 closest distance to " CB  MET A  47 " =    1.094
peak=    3.405 closest distance to " NH1 ARG A  56 " =    1.127
peak=    3.403 closest distance to " O   HOH Z 298 " =    1.915
peak=    3.400 closest distance to " O   HOH Z 256 " =    2.104
peak=    3.398 closest distance to " CA  THR A 246 " =    1.099
peak=    3.397 closest distance to " CB  LEU A  83 " =    0.729
peak=    3.394 closest distance to " O   HOH Z 240 " =    2.599
peak=    3.393 closest distance to " O   SER A  87 " =    2.489
peak=    3.392 closest distance to " O   HOH Z 117 " =    1.967
peak=    3.392 closest distance to " CA  GLN A 223 " =    0.828
peak=    3.391 closest distance to " CB  GLN A  73 " =    1.154
peak=    3.390 closest distance to " O   HOH Z 414 " =    1.801
peak=    3.384 closest distance to " CZ3 TRP A  92 " =    1.455
peak=    3.382 closest distance to " CB  ILE A 199 " =    0.983
peak=    3.382 closest distance to " O   HOH Z 257 " =    2.678
peak=    3.380 closest distance to " OG1 THR A 294 " =    2.376
peak=    3.380 closest distance to " CB  PHE A 204 " =    1.074
peak=    3.374 closest distance to " CG2BVAL A  41 " =    1.275
peak=    3.374 closest distance to " CD1 LEU A 222 " =    0.852
peak=    3.374 closest distance to " O   HOH Z  59 " =    2.441
peak=    3.372 closest distance to " O   HOH Z 379 " =    1.983
peak=    3.370 closest distance to " O   HOH Z  89 " =    1.685
peak=    3.368 closest distance to " CA  GLU A 277 " =    0.968
peak=    3.367 closest distance to " O   HOH Z  13 " =    1.731
peak=    3.367 closest distance to " O   HOH Z 417 " =    1.356
peak=    3.363 closest distance to " CB  ILE A 120 " =    1.496
peak=    3.363 closest distance to " CD1 LEU A   5 " =    1.351
peak=    3.361 closest distance to " O   HOH Z 219 " =    5.000
peak=    3.360 closest distance to " N   ALA A 256 " =    1.199
peak=    3.359 closest distance to " O   HOH Z 327 " =    2.628
peak=    3.356 closest distance to " CG1 ILE A 120 " =    1.096
peak=    3.356 closest distance to " OG  SER A 245 " =    1.641
peak=    3.353 closest distance to " NZ  LYS A 193 " =    1.610
peak=    3.353 closest distance to " CD ALYS A 290 " =    1.283
peak=    3.342 closest distance to " CG  ASP A 231 " =    1.209
peak=    3.340 closest distance to " O   HOH Z 185 " =    1.797
peak=    3.337 closest distance to " CE1 HIS A 108 " =    1.037
peak=    3.330 closest distance to " N   PHE A 130 " =    1.228
peak=    3.324 closest distance to " O   HOH Z 387 " =    2.550
peak=    3.322 closest distance to " O   ALA A 292 " =    1.395
peak=    3.317 closest distance to " CD  ARG A  66 " =    2.948
peak=    3.314 closest distance to " O   HOH Z 189 " =    1.565
peak=    3.314 closest distance to " CB  GLN A 205 " =    1.076
peak=    3.314 closest distance to " O   HOH Z  44 " =    1.595
peak=    3.313 closest distance to " O   HOH Z 350 " =    1.317
peak=    3.309 closest distance to " OE2 GLU A   2 " =    1.936
peak=    3.307 closest distance to " O   HOH Z  48 " =    1.735
peak=    3.306 closest distance to " CD  ARG A 195 " =    1.056
peak=    3.302 closest distance to " CA  ARG A 139 " =    1.544
peak=    3.299 closest distance to " CG2 THR A  42 " =    0.865
peak=    3.296 closest distance to " CD2 TRP A 179 " =    1.207
peak=    3.294 closest distance to " CE3 TRP A 274 " =    3.843
peak=    3.292 closest distance to " CA  ALA A 291 " =    0.997
peak=    3.291 closest distance to " CB  PHE A  16 " =    1.420
peak=    3.291 closest distance to " CA  ILE A  33 " =    1.636
peak=    3.287 closest distance to " NH1 ARG A 138 " =    1.040
peak=    3.284 closest distance to " O   HOH Z 119 " =    2.111
peak=    3.282 closest distance to " CD  ARG A  56 " =    1.271
peak=    3.277 closest distance to " O   HOH Z 344 " =    2.922
peak=    3.272 closest distance to " O   GLU A   2 " =    1.829
peak=    3.269 closest distance to " CA  GLY A 241 " =    0.877
peak=    3.269 closest distance to " CB  ARG A 269 " =    1.550
peak=    3.268 closest distance to " O   HOH Z 423 " =    1.562
peak=    3.267 closest distance to " O   HOH Z 139 " =    4.846
peak=    3.263 closest distance to " CB  ALA A 137 " =    1.214
peak=    3.261 closest distance to " OD2 ASP A 286 " =    3.008
peak=    3.260 closest distance to " NE2 GLN A  11 " =    1.167
peak=    3.257 closest distance to " O   HOH Z  21 " =    1.899
peak=    3.254 closest distance to " NH2AARG A 275 " =    3.305
peak=    3.253 closest distance to " O   HOH Z 148 " =    1.969
peak=    3.246 closest distance to " ND1 HIS A  81 " =    1.596
peak=    3.245 closest distance to " O   HOH Z 280 " =    2.690
peak=    3.244 closest distance to " O   HOH Z 146 " =    1.644
peak=    3.243 closest distance to " O   HOH Z 133 " =    1.600
peak=    3.242 closest distance to " CB  GLN A  58 " =    1.098
peak=    3.242 closest distance to " CG2 VAL A 197 " =    1.305
peak=    3.242 closest distance to " CG  PRO A 243 " =    1.165
peak=    3.241 closest distance to " O   HOH Z  49 " =    2.137
peak=    3.239 closest distance to " CZ3 TRP A  85 " =    0.912
peak=    3.233 closest distance to " CG1 ILE A  49 " =    1.706
peak=    3.233 closest distance to " CB  ARG A 190 " =    1.872
peak=    3.231 closest distance to " O   HOH Z 299 " =    2.376
peak=    3.231 closest distance to " CB  LYS A  76 " =    0.868
peak=    3.229 closest distance to " O   HOH Z  48 " =    2.187
peak=    3.228 closest distance to " CG1BVAL A 121 " =    1.345
peak=    3.226 closest distance to " CB  VAL A 265 " =    1.359
peak=    3.225 closest distance to " NZ  LYS A 166 " =    3.283
peak=    3.224 closest distance to " ND2 ASN A 301 " =    0.981
peak=    3.220 closest distance to " OG1 THR A 279 " =    1.731
peak=    3.219 closest distance to " N   ASN A 252 " =    1.198
peak=    3.217 closest distance to " CA  CYS A 254 " =    1.392
peak=    3.215 closest distance to " O   HOH Z  95 " =    1.660
peak=    3.214 closest distance to " CA  LEU A  83 " =    1.495
peak=    3.212 closest distance to " CE1 TYR A  30 " =    1.061
peak=    3.211 closest distance to " O   HOH Z 183 " =    1.149
peak=    3.208 closest distance to " OH  TYR A 116 " =    1.472
peak=    3.207 closest distance to " O   THR A 294 " =    1.885
peak=    3.207 closest distance to " O   HOH Z   1 " =    3.341
peak=    3.206 closest distance to " CE  MET A 188 " =    1.548
peak=    3.203 closest distance to " CA  GLU A 152 " =    0.976
peak=    3.202 closest distance to " O   HOH Z 389 " =    1.847
peak=    3.201 closest distance to " CA  ALA A 160 " =    1.120
peak=    3.200 closest distance to " CB  GLU A 277 " =    3.925
peak=    3.194 closest distance to " CA  ALA A  51 " =    1.124
peak=    3.193 closest distance to " O   HOH Z 281 " =    4.309
peak=    3.192 closest distance to " O   HOH Z 193 " =    1.776
peak=    3.187 closest distance to " O   HOH Z  78 " =    2.328
peak=    3.186 closest distance to " CA  THR A 264 " =    0.826
peak=    3.186 closest distance to " N   GLY A  75 " =    1.662
peak=    3.182 closest distance to " O   HOH Z 248 " =    2.043
peak=    3.177 closest distance to " CD2 TYR A  68 " =    1.135
peak=    3.176 closest distance to " NH2AARG A 190 " =    1.090
peak=    3.174 closest distance to " CB  ARG A 156 " =    1.082
peak=    3.169 closest distance to " CA  THR A 294 " =    1.805
peak=    3.158 closest distance to " O   HOH Z 163 " =    1.683
peak=    3.157 closest distance to " CB  TYR A 169 " =    0.881
peak=    3.154 closest distance to " O   HOH Z 151 " =    1.805
peak=    3.152 closest distance to " CG  GLN A 205 " =    1.271
peak=    3.152 closest distance to " CG  GLU A  37 " =    0.967
peak=    3.148 closest distance to " CA  SER A  12 " =    1.484
peak=    3.146 closest distance to " CB  THR A  31 " =    1.379
peak=    3.140 closest distance to " CA  LEU A 282 " =    1.013
peak=    3.139 closest distance to " N   VAL A 126 " =    1.619
peak=    3.139 closest distance to " CB  PRO A 243 " =    1.136
peak=    3.138 closest distance to " CB  GLU A 277 " =    0.820
peak=    3.136 closest distance to " O   HOH Z 372 " =    1.072
peak=    3.134 closest distance to " O   HOH Z 325 " =    4.277
peak=    3.126 closest distance to " O   HOH Z 427 " =    3.192
peak=    3.126 closest distance to " CD1 TRP A 266 " =    1.332
peak=    3.124 closest distance to " O   HOH Z 158 " =    1.209
peak=    3.124 closest distance to " O   HOH Z 432 " =    1.617
peak=    3.122 closest distance to " O   VAL A  72 " =    3.380
peak=    3.120 closest distance to " CG1 VAL A 296 " =    1.080
peak=    3.114 closest distance to " O   HOH Z 155 " =    1.471
peak=    3.112 closest distance to " CD1 TRP A 274 " =    1.097
peak=    3.107 closest distance to " CD  ARG A 269 " =    0.827
peak=    3.103 closest distance to " CB  ASN A 142 " =    1.049
peak=    3.099 closest distance to " OG  SER A  22 " =    2.874
peak=    3.094 closest distance to " CD2 LEU A 255 " =    1.345
peak=    3.094 closest distance to " O   HOH Z 185 " =    2.136
peak=    3.093 closest distance to " CA  ALA A 248 " =    1.169
peak=    3.092 closest distance to " O   HOH Z 298 " =    4.655
peak=    3.076 closest distance to " CG AARG A 190 " =    1.127
peak=    3.075 closest distance to " CG  GLN A  11 " =    0.928
peak=    3.073 closest distance to " O   HOH Z 196 " =    2.327
peak=    3.057 closest distance to " OD1 ASN A  69 " =    2.427
peak=    3.053 closest distance to " C   ILE A 106 " =    1.822
peak=    3.044 closest distance to " O   HOH Z  50 " =    3.739
peak=    3.039 closest distance to " CA  VAL A  78 " =    1.212
peak=    3.037 closest distance to " O   HOH Z 362 " =    3.174

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 247         
Filter by distance & map next to the model:
   mapped sites are within: 0.453 - 5.789
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 238 from: 247
   mapped sites are within: 0.706 - 5.789

peak=   -4.799 closest distance to " O   HOH Z 426 " =    0.806
peak=   -4.530 closest distance to " O   HOH Z 166 " =    1.446
peak=   -4.487 closest distance to " CD  GLN A 223 " =    1.170
peak=   -4.407 closest distance to " CB  ALA A 291 " =    2.533
peak=   -4.240 closest distance to " CD1 PHE A  59 " =    2.006
peak=   -4.231 closest distance to " O   SER A 135 " =    2.095
peak=   -4.187 closest distance to " CG2BVAL A  41 " =    2.596
peak=   -4.184 closest distance to " O   HOH Z 103 " =    2.035
peak=   -4.183 closest distance to " O   HOH Z 411 " =    4.603
peak=   -4.159 closest distance to " O   HOH Z 184 " =    0.858
peak=   -4.143 closest distance to " NH2 ARG A  66 " =    1.070
peak=   -4.138 closest distance to " CA  SER A 164 " =    2.006
peak=   -4.127 closest distance to " O   HOH Z 400 " =    0.959
peak=   -4.118 closest distance to " O   HOH Z 132 " =    1.400
peak=   -4.116 closest distance to " CA  ASP A 298 " =    1.066
peak=   -4.113 closest distance to " N   ARG A 275 " =    1.114
peak=   -4.059 closest distance to " OD1 ASN A 301 " =    0.815
peak=   -4.056 closest distance to " CA  ASN A 127 " =    1.013
peak=   -3.995 closest distance to " CA  GLY A 203 " =    2.404
peak=   -3.992 closest distance to " O   HOH Z  37 " =    1.143
peak=   -3.980 closest distance to " CD  GLN A  88 " =    1.007
peak=   -3.974 closest distance to " C   ASN A 285 " =    2.569
peak=   -3.938 closest distance to " CD2 LEU A 237 " =    2.531
peak=   -3.926 closest distance to " O   HOH Z  49 " =    0.722
peak=   -3.908 closest distance to " O   HOH Z 290 " =    1.061
peak=   -3.897 closest distance to " O   HOH Z 183 " =    1.183
peak=   -3.894 closest distance to " O   HOH Z   5 " =    1.813
peak=   -3.894 closest distance to " O   HOH Z 231 " =    1.173
peak=   -3.889 closest distance to " O   HOH Z  52 " =    2.067
peak=   -3.867 closest distance to " O   HOH Z  13 " =    1.603
peak=   -3.865 closest distance to " CG  ASP A 231 " =    0.796
peak=   -3.864 closest distance to " CD1 TYR A 247 " =    2.457
peak=   -3.858 closest distance to " CA  TYR A  68 " =    2.725
peak=   -3.850 closest distance to " N   SER A 134 " =    1.261
peak=   -3.845 closest distance to " CD  GLN A  73 " =    0.779
peak=   -3.840 closest distance to " CG1 VAL A 112 " =    2.406
peak=   -3.837 closest distance to " O   HOH Z 351 " =    1.767
peak=   -3.833 closest distance to " OXT GLY A 302 " =    3.069
peak=   -3.828 closest distance to " CB  ALA A 161 " =    2.661
peak=   -3.813 closest distance to " O   HOH Z 407 " =    1.027
peak=   -3.813 closest distance to " CD  GLN A 223 " =    0.713
peak=   -3.796 closest distance to " O   HOH Z 388 " =    1.731
peak=   -3.779 closest distance to " CD  GLN A  77 " =    0.910
peak=   -3.776 closest distance to " O   HOH Z 311 " =    3.345
peak=   -3.771 closest distance to " CG  ARG A 269 " =    2.409
peak=   -3.759 closest distance to " CG  TRP A 266 " =    2.015
peak=   -3.744 closest distance to " O   TYR A  15 " =    1.694
peak=   -3.735 closest distance to " O   GLN A 240 " =    3.353
peak=   -3.720 closest distance to " CB  ALA A 291 " =    2.170
peak=   -3.716 closest distance to " OG  SER A  26 " =    1.168
peak=   -3.715 closest distance to " O   HOH Z 198 " =    1.466
peak=   -3.694 closest distance to " CD2 PHE A  61 " =    2.002
peak=   -3.687 closest distance to " OD1 ASN A 148 " =    1.473
peak=   -3.677 closest distance to " O   HOH Z 151 " =    1.269
peak=   -3.672 closest distance to " C   TRP A 274 " =    1.077
peak=   -3.663 closest distance to " OG  SER A  97 " =    2.236
peak=   -3.661 closest distance to " CB  SER A 146 " =    2.137
peak=   -3.659 closest distance to " O   HOH Z  33 " =    1.702
peak=   -3.658 closest distance to " CA  TYR A  68 " =    2.753
peak=   -3.649 closest distance to " O   HOH Z  19 " =    2.090
peak=   -3.645 closest distance to " CG2 VAL A 296 " =    1.088
peak=   -3.636 closest distance to " O   HOH Z 231 " =    1.675
peak=   -3.631 closest distance to " CA  SER A 271 " =    2.368
peak=   -3.604 closest distance to " OH  TYR A 169 " =    1.008
peak=   -3.603 closest distance to " CA  GLU A 277 " =    1.239
peak=   -3.601 closest distance to " O   HOH Z 414 " =    2.038
peak=   -3.601 closest distance to " O   HOH Z 436 " =    1.378
peak=   -3.599 closest distance to " O   HOH Z 118 " =    1.384
peak=   -3.598 closest distance to " CB  ALA A  43 " =    2.685
peak=   -3.597 closest distance to " CD2 PHE A  59 " =    2.424
peak=   -3.593 closest distance to " O   HOH Z 200 " =    1.487
peak=   -3.590 closest distance to " N   ASP A 272 " =    1.321
peak=   -3.587 closest distance to " N   GLN A  58 " =    1.395
peak=   -3.584 closest distance to " C   THR A 279 " =    1.178
peak=   -3.581 closest distance to " O   VAL A 121 " =    0.875
peak=   -3.565 closest distance to " N   THR A 235 " =    1.290
peak=   -3.559 closest distance to " O   GLY A 118 " =    2.239
peak=   -3.553 closest distance to " CG1 VAL A  78 " =    2.521
peak=   -3.547 closest distance to " CB  ALA A 100 " =    1.978
peak=   -3.547 closest distance to " CG1 VAL A 197 " =    2.557
peak=   -3.543 closest distance to " NH1 ARG A 195 " =    0.971
peak=   -3.539 closest distance to " O   HOH Z 394 " =    1.658
peak=   -3.536 closest distance to " O   HOH Z  60 " =    1.652
peak=   -3.534 closest distance to " CG  LEU A   5 " =    1.431
peak=   -3.534 closest distance to " CD  ARG A  14 " =    3.055
peak=   -3.532 closest distance to " O   HOH Z 210 " =    0.808
peak=   -3.531 closest distance to " CD1 LEU A 167 " =    2.133
peak=   -3.524 closest distance to " O   HOH Z 402 " =    1.271
peak=   -3.520 closest distance to " CG  GLN A 103 " =    2.338
peak=   -3.516 closest distance to " O   HOH Z 174 " =    1.846
peak=   -3.512 closest distance to " CE2 TYR A 293 " =    2.627
peak=   -3.511 closest distance to " CD2 TYR A 293 " =    1.797
peak=   -3.505 closest distance to " O   HOH Z 423 " =    1.049
peak=   -3.503 closest distance to " O   SER A 164 " =    1.828
peak=   -3.502 closest distance to " O   HOH Z  73 " =    2.129
peak=   -3.502 closest distance to " CG2 THR A 221 " =    2.419
peak=   -3.486 closest distance to " O   HOH Z 222 " =    1.338
peak=   -3.486 closest distance to " OD2 ASP A 171 " =    2.292
peak=   -3.481 closest distance to " SG BCYS A 201 " =    1.062
peak=   -3.463 closest distance to " CE  LYS A 119 " =    1.792
peak=   -3.462 closest distance to " O   HOH Z 246 " =    1.071
peak=   -3.461 closest distance to " O   HOH Z 418 " =    1.422
peak=   -3.456 closest distance to " OE2 GLU A 277 " =    2.852
peak=   -3.456 closest distance to " O   HOH Z  31 " =    2.254
peak=   -3.454 closest distance to " O   HOH Z 265 " =    1.122
peak=   -3.453 closest distance to " CH2 TRP A 179 " =    1.000
peak=   -3.451 closest distance to " OE1 GLN A  88 " =    1.592
peak=   -3.447 closest distance to " CG  GLU A   2 " =    1.607
peak=   -3.434 closest distance to " O   ALA A   1 " =    2.135
peak=   -3.431 closest distance to " CZ  ARG A 259 " =    0.868
peak=   -3.431 closest distance to " CD  GLN A  58 " =    1.113
peak=   -3.426 closest distance to " OG  SER A  87 " =    1.736
peak=   -3.424 closest distance to " O   HOH Z 369 " =    2.396
peak=   -3.422 closest distance to " CG  ASP A  50 " =    2.355
peak=   -3.421 closest distance to " O   HOH Z 117 " =    1.010
peak=   -3.421 closest distance to " CG  PRO A 243 " =    1.757
peak=   -3.419 closest distance to " CA  VAL A 197 " =    1.016
peak=   -3.417 closest distance to " O   HOH Z  54 " =    1.103
peak=   -3.409 closest distance to " O   HOH Z 120 " =    0.843
peak=   -3.409 closest distance to " O   HOH Z   7 " =    1.440
peak=   -3.407 closest distance to " O   ALA A   7 " =    1.617
peak=   -3.406 closest distance to " O   HOH Z  64 " =    1.920
peak=   -3.405 closest distance to " O   HOH Z 137 " =    1.380
peak=   -3.400 closest distance to " CG  MET A 105 " =    0.964
peak=   -3.399 closest distance to " CD2 PHE A  61 " =    2.468
peak=   -3.399 closest distance to " O   HOH Z 108 " =    1.803
peak=   -3.393 closest distance to " CD1 LEU A  25 " =    2.604
peak=   -3.385 closest distance to " O   HOH Z 275 " =    1.889
peak=   -3.382 closest distance to " O   HOH Z 275 " =    1.630
peak=   -3.381 closest distance to " O   THR A  18 " =    1.590
peak=   -3.380 closest distance to " O   VAL A  67 " =    2.487
peak=   -3.374 closest distance to " CG1 VAL A 112 " =    2.752
peak=   -3.373 closest distance to " OG1 THR A  82 " =    1.942
peak=   -3.369 closest distance to " O   HOH Z 210 " =    0.854
peak=   -3.368 closest distance to " O   HOH Z 422 " =    1.258
peak=   -3.365 closest distance to " O   HOH Z  18 " =    0.715
peak=   -3.356 closest distance to " O   HOH Z 174 " =    1.190
peak=   -3.355 closest distance to " OD2 ASP A 298 " =    2.311
peak=   -3.355 closest distance to " O   HOH Z 120 " =    0.800
peak=   -3.347 closest distance to " CB  PRO A 243 " =    2.813
peak=   -3.343 closest distance to " NE2 GLN A  58 " =    3.928
peak=   -3.340 closest distance to " O   HOH Z 185 " =    2.456
peak=   -3.340 closest distance to " O   HOH Z  43 " =    1.793
peak=   -3.339 closest distance to " O   HOH Z 250 " =    1.478
peak=   -3.337 closest distance to " CE2 TYR A  30 " =    2.683
peak=   -3.337 closest distance to " O   HOH Z 272 " =    0.930
peak=   -3.334 closest distance to " O   HOH Z 234 " =    4.150
peak=   -3.332 closest distance to " OD2 ASP A 171 " =    1.859
peak=   -3.332 closest distance to " OE1 GLN A  94 " =    2.402
peak=   -3.331 closest distance to " CB  PHE A 130 " =    1.284
peak=   -3.328 closest distance to " CG1 VAL A 296 " =    1.290
peak=   -3.325 closest distance to " CD  GLU A 236 " =    0.973
peak=   -3.322 closest distance to " O   VAL A 174 " =    2.000
peak=   -3.319 closest distance to " O   HOH Z 136 " =    0.706
peak=   -3.316 closest distance to " CG  ARG A 219 " =    2.375
peak=   -3.316 closest distance to " CD1 LEU A 228 " =    2.577
peak=   -3.315 closest distance to " O   SER A 276 " =    1.720
peak=   -3.310 closest distance to " OD2 ASP A 298 " =    0.963
peak=   -3.307 closest distance to " N   ALA A 226 " =    2.169
peak=   -3.306 closest distance to " O   HOH Z 112 " =    3.071
peak=   -3.297 closest distance to " O   HOH Z  98 " =    0.873
peak=   -3.294 closest distance to " O   HOH Z 323 " =    0.941
peak=   -3.290 closest distance to " N   GLY A 262 " =    1.996
peak=   -3.289 closest distance to " CD1 LEU A   5 " =    2.572
peak=   -3.283 closest distance to " O   HOH Z 186 " =    0.967
peak=   -3.279 closest distance to " N   THR A  52 " =    1.510
peak=   -3.275 closest distance to " ND2BASN A 224 " =    2.078
peak=   -3.274 closest distance to " O   HOH Z  57 " =    0.998
peak=   -3.272 closest distance to " CD1 ILE A  33 " =    2.342
peak=   -3.271 closest distance to " CZ  PHE A 218 " =    1.163
peak=   -3.271 closest distance to " O   HOH Z 109 " =    3.265
peak=   -3.270 closest distance to " CE  MET A 105 " =    2.114
peak=   -3.270 closest distance to " O   GLY A  80 " =    2.498
peak=   -3.270 closest distance to " OG BSER A 164 " =    4.774
peak=   -3.267 closest distance to " OD1 ASN A 187 " =    1.280
peak=   -3.264 closest distance to " N   ALA A   1 " =    2.616
peak=   -3.264 closest distance to " ND2 ASN A  45 " =    1.123
peak=   -3.258 closest distance to " N   ALA A  43 " =    2.675
peak=   -3.258 closest distance to " O   HOH Z 401 " =    1.610
peak=   -3.249 closest distance to " O   HOH Z 186 " =    1.677
peak=   -3.246 closest distance to " O   HOH Z  91 " =    1.945
peak=   -3.244 closest distance to " O   HOH Z 124 " =    1.655
peak=   -3.243 closest distance to " CG2 VAL A 296 " =    1.522
peak=   -3.243 closest distance to " O   HOH Z 414 " =    2.247
peak=   -3.242 closest distance to " O   HOH Z 384 " =    1.787
peak=   -3.241 closest distance to " O   HOH Z 119 " =    5.309
peak=   -3.231 closest distance to " O   HOH Z 252 " =    3.903
peak=   -3.228 closest distance to " O   HOH Z 150 " =    2.079
peak=   -3.228 closest distance to " O   PRO A 198 " =    1.317
peak=   -3.224 closest distance to " O   HOH Z 126 " =    1.790
peak=   -3.219 closest distance to " CG2 VAL A 230 " =    1.190
peak=   -3.218 closest distance to " CG  MET A  93 " =    2.538
peak=   -3.215 closest distance to " O   HOH Z 295 " =    1.415
peak=   -3.215 closest distance to " CB  ALA A  10 " =    2.103
peak=   -3.215 closest distance to " O   HOH Z 165 " =    1.826
peak=   -3.209 closest distance to " O   ALA A  43 " =    2.016
peak=   -3.209 closest distance to " C   PRO A 198 " =    1.222
peak=   -3.208 closest distance to " O   HOH Z 422 " =    1.797
peak=   -3.207 closest distance to " O   HOH Z 196 " =    2.440
peak=   -3.201 closest distance to " O   HOH Z 157 " =    3.553
peak=   -3.198 closest distance to " CD  PRO A 213 " =    2.334
peak=   -3.198 closest distance to " O   HOH Z 348 " =    2.317
peak=   -3.189 closest distance to " ND2 ASN A  60 " =    1.755
peak=   -3.183 closest distance to " N   ILE A 120 " =    1.188
peak=   -3.178 closest distance to " O   HOH Z 434 " =    4.757
peak=   -3.164 closest distance to " O   HOH Z  38 " =    1.155
peak=   -3.163 closest distance to " CG  LEU A 101 " =    2.502
peak=   -3.162 closest distance to " O   HOH Z 435 " =    1.279
peak=   -3.162 closest distance to " O   HOH Z 424 " =    3.009
peak=   -3.159 closest distance to " CB  ALA A 291 " =    2.370
peak=   -3.146 closest distance to " O   ALA A  34 " =    2.096
peak=   -3.143 closest distance to " O   HOH Z 252 " =    1.267
peak=   -3.141 closest distance to " CG2AVAL A  41 " =    2.682
peak=   -3.139 closest distance to " CA  LEU A 143 " =    1.050
peak=   -3.135 closest distance to " CD  PRO A 243 " =    1.786
peak=   -3.134 closest distance to " N   ASP A 191 " =    1.509
peak=   -3.134 closest distance to " CG2 THR A 178 " =    2.072
peak=   -3.129 closest distance to " O   GLN A  94 " =    2.397
peak=   -3.124 closest distance to " O   HOH Z 134 " =    1.736
peak=   -3.110 closest distance to " CD2 TYR A 172 " =    2.130
peak=   -3.106 closest distance to " CG  ARG A 259 " =    1.484
peak=   -3.106 closest distance to " O   HOH Z 285 " =    1.269
peak=   -3.099 closest distance to " CB  TRP A  85 " =    2.681
peak=   -3.098 closest distance to " OH  TYR A 172 " =    1.704
peak=   -3.094 closest distance to " O   HOH Z 259 " =    4.408
peak=   -3.092 closest distance to " OE1 GLN A  88 " =    0.961
peak=   -3.092 closest distance to " CG1BVAL A  72 " =    5.789
peak=   -3.091 closest distance to " O   HOH Z 175 " =    4.577
peak=   -3.089 closest distance to " O   HOH Z  22 " =    2.081
peak=   -3.086 closest distance to " O   TRP A  92 " =    2.089
peak=   -3.081 closest distance to " O   HOH Z  71 " =    1.391
peak=   -3.080 closest distance to " O   ASN A 301 " =    0.940
peak=   -3.078 closest distance to " CG2 ILE A 263 " =    2.223
peak=   -3.075 closest distance to " CA  SER A 276 " =    1.491
peak=   -3.066 closest distance to " O   VAL A 121 " =    1.126
peak=   -3.066 closest distance to " O   HOH Z  92 " =    1.313
peak=   -3.055 closest distance to " CB  GLN A  11 " =    1.425
peak=   -3.048 closest distance to " NH2 ARG A 159 " =    2.387

================= 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    :  0.5052 0.4840   6.305730e+00   6.287241e+00
   1_bss:  0.4993 0.4782   6.303206e+00   6.284392e+00
   1_xyz:  0.4358 0.4468   6.234823e+00   6.251203e+00
   1_adp:  0.3946 0.4304   6.179919e+00   6.236877e+00
   1_occ:  0.3938 0.4301   6.179092e+00   6.236614e+00
   2_bss:  0.3926 0.4272   6.180929e+00   6.236536e+00
   2_xyz:  0.3323 0.4007   6.069411e+00   6.181939e+00
   2_adp:  0.3222 0.3905   6.050335e+00   6.166880e+00
   2_occ:  0.3220 0.3909   6.050289e+00   6.167257e+00
   3_bss:  0.3220 0.3893   6.049831e+00   6.167040e+00
   3_xyz:  0.2581 0.3123   5.857193e+00   6.004129e+00
   3_adp:  0.2319 0.2914   5.779692e+00   5.946562e+00
   3_occ:  0.2317 0.2912   5.779003e+00   5.945682e+00
   4_bss:  0.2310 0.2906   5.779191e+00   5.944424e+00
   4_xyz:  0.1786 0.2333   5.547343e+00   5.751213e+00
   4_adp:  0.1663 0.2132   5.479562e+00   5.677296e+00
   4_occ:  0.1662 0.2133   5.479109e+00   5.676863e+00
   5_bss:  0.1662 0.2144   5.481410e+00   5.678960e+00
   5_xyz:  0.1425 0.1900   5.351270e+00   5.563091e+00
   5_adp:  0.1373 0.1874   5.325001e+00   5.544108e+00
   5_occ:  0.1370 0.1871   5.323769e+00   5.543351e+00
   5_bss:  0.1375 0.1875   5.325114e+00   5.544120e+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  50.000   6.841  10.910   5.929   0.000   0.000   0.000
   1_xyz:  0.300  50.000   6.841  10.910   5.929   0.000   0.000   0.000
   1_adp:  0.300  50.000   6.841  10.910   5.929   0.000   0.000   0.000
   1_occ:  0.300  50.000   6.841  10.910   5.929   0.000   0.000   0.000
   2_bss:  0.292  50.000   3.814   6.751   3.762   0.000   0.000   0.000
   2_xyz:  0.292  50.000   3.814   6.751   3.762   0.000   0.000   0.000
   2_adp:  0.292  50.000   3.814   6.751   3.762   0.000   0.000   0.000
   2_occ:  0.292  50.000   3.814   6.751   3.762   0.000   0.000   0.000
   3_bss:  0.305  50.000   3.090   5.342   3.444   0.000   0.000   0.000
   3_xyz:  0.305  50.000   3.090   5.342   3.444   0.000   0.000   0.000
   3_adp:  0.305  50.000   3.090   5.342   3.444   0.000   0.000   0.000
   3_occ:  0.305  50.000   3.090   5.342   3.444   0.000   0.000   0.000
   4_bss:  0.308  50.000   2.098   3.607   2.347   0.000   0.000   0.000
   4_xyz:  0.308  50.000   2.098   3.607   2.347   0.000   0.000   0.000
   4_adp:  0.308  50.000   2.098   3.607   2.347   0.000   0.000   0.000
   4_occ:  0.308  50.000   2.098   3.607   2.347   0.000   0.000   0.000
   5_bss:  0.329  65.095   1.333   2.331   1.988   0.000   0.000   0.000
   5_xyz:  0.329  65.095   1.333   2.331   1.988   0.000   0.000   0.000
   5_adp:  0.329  65.095   1.333   2.331   1.988   0.000   0.000   0.000
   5_occ:  0.329  65.095   1.333   2.331   1.988   0.000   0.000   0.000
   5_bss:  0.324  65.593  -0.556   0.262   0.294   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  61.201 0.3785  0.4357    76423.142
   1_bss:  61.778 0.3695  0.5284    75103.315
   1_xyz:  53.865 0.4710  0.6640    61822.002
   1_adp:  50.975 0.5077  0.7726    57260.652
   1_occ:  50.964 0.5078  0.7720    57288.543
   2_bss:  50.736 0.5106  0.7006    56986.905
   2_xyz:  46.398 0.5634  0.7729    47565.201
   2_adp:  44.462 0.5878  0.7964    44905.872
   2_occ:  44.477 0.5876  0.7960    44949.571
   3_bss:  44.316 0.5893  0.7771    44537.144
   3_xyz:  33.120 0.7222  0.9220    26678.727
   3_adp:  30.219 0.7551  0.9431    22900.861
   3_occ:  30.189 0.7555  0.9432    22865.667
   4_bss:  30.117 0.7562  0.9032    22765.184
   4_xyz:  23.203 0.8290  0.9606    13947.483
   4_adp:  20.847 0.8532  0.9695    11830.883
   4_occ:  20.830 0.8535  0.9696    11835.383
   5_bss:  20.838 0.8535  0.9434    11895.354
   5_xyz:  17.853 0.8821  0.9617     9171.073
   5_adp:  17.361 0.8868  0.9620     8926.738
   5_occ:  17.335 0.8870  0.9618     8916.110
   5_bss:  17.348 0.8869  0.9528     8924.359
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.4622e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.4622e+01
   1_xyz:   1.796  0.014  0.112 18.169  0.007  4.126   1.5948e-01
   1_adp:   1.796  0.014  0.112 18.169  0.007  4.126   1.5948e-01
   1_occ:   1.796  0.014  0.112 18.169  0.007  4.126   1.5948e-01
   2_bss:   1.796  0.014  0.112 18.169  0.007  4.126   1.5948e-01
   2_xyz:   1.359  0.010  0.093 17.103  0.006  4.109   1.1375e-01
   2_adp:   1.359  0.010  0.093 17.103  0.006  4.109   1.1375e-01
   2_occ:   1.359  0.010  0.093 17.103  0.006  4.109   1.1375e-01
   3_bss:   1.359  0.010  0.093 17.103  0.006  4.109   1.1375e-01
   3_xyz:   1.402  0.011  0.102 16.306  0.005  4.116   1.1258e-01
   3_adp:   1.402  0.011  0.102 16.306  0.005  4.116   1.1258e-01
   3_occ:   1.402  0.011  0.102 16.306  0.005  4.116   1.1258e-01
   4_bss:   1.402  0.011  0.102 16.306  0.005  4.116   1.1258e-01
   4_xyz:   1.246  0.011  0.091 16.170  0.005  4.114   9.5499e-02
   4_adp:   1.246  0.011  0.091 16.170  0.005  4.114   9.5499e-02
   4_occ:   1.246  0.011  0.091 16.170  0.005  4.114   9.5499e-02
   5_bss:   1.246  0.011  0.091 16.170  0.005  4.114   9.5499e-02
   5_xyz:   1.162  0.010  0.089 15.748  0.004  4.127   8.1132e-02
   5_adp:   1.162  0.010  0.089 15.748  0.004  4.127   8.1132e-02
   5_occ:   1.162  0.010  0.089 15.748  0.004  4.127   8.1132e-02
   5_bss:   1.162  0.010  0.089 15.748  0.004  4.127   8.1132e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0807e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0807e+00
   1_xyz:  16.035  0.127  0.508 88.490  0.057  2.156   1.1035e-01
   1_adp:  16.035  0.127  0.508 88.490  0.057  2.156   1.1035e-01
   1_occ:  16.035  0.127  0.508 88.490  0.057  2.156   1.1035e-01
   2_bss:  16.035  0.127  0.508 88.490  0.057  2.156   1.1035e-01
   2_xyz:   9.212  0.083  0.270 87.930  0.035  1.953   7.3006e-02
   2_adp:   9.212  0.083  0.270 87.930  0.035  1.953   7.3006e-02
   2_occ:   9.212  0.083  0.270 87.930  0.035  1.953   7.3006e-02
   3_bss:   9.212  0.083  0.270 87.930  0.035  1.953   7.3006e-02
   3_xyz:   7.882  0.057  0.313 82.750  0.031  2.112   1.0477e-01
   3_adp:   7.882  0.057  0.313 82.750  0.031  2.112   1.0477e-01
   3_occ:   7.882  0.057  0.313 82.750  0.031  2.112   1.0477e-01
   4_bss:   7.882  0.057  0.313 82.750  0.031  2.112   1.0477e-01
   4_xyz:   8.252  0.064  0.449 81.654  0.044  2.129   7.3623e-02
   4_adp:   8.252  0.064  0.449 81.654  0.044  2.129   7.3623e-02
   4_occ:   8.252  0.064  0.449 81.654  0.044  2.129   7.3623e-02
   5_bss:   8.252  0.064  0.449 81.654  0.044  2.129   7.3623e-02
   5_xyz:   8.086  0.054  0.506 83.590  0.044  2.104   5.0609e-02
   5_adp:   8.086  0.054  0.506 83.590  0.044  2.104   5.0609e-02
   5_occ:   8.086  0.054  0.506 83.590  0.044  2.104   5.0609e-02
   5_bss:   8.086  0.054  0.506 83.590  0.044  2.104   5.0609e-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: 140.53   0.00  15.43  78.47   0.00  13.12 140.53   0.00  28.01
   1_occ: 140.53   0.00  15.43  78.47   0.00  13.12 140.53   0.00  28.01
   2_bss: 140.53   0.00  15.43  78.47   0.00  13.12 140.53   0.00  28.01
   2_xyz: 140.53   0.00  15.43  78.47   0.00  13.12 140.53   0.00  28.01
   2_adp: 138.13   0.00  14.76  80.35   0.00  12.09 138.13   0.00  29.27
   2_occ: 138.13   0.00  14.76  80.35   0.00  12.09 138.13   0.00  29.27
   3_bss: 138.13   0.00  14.76  80.35   0.00  12.09 138.13   0.00  29.27
   3_xyz: 138.13   0.00  14.76  80.35   0.00  12.09 138.13   0.00  29.27
   3_adp: 134.77   0.00  15.12  82.04   0.00  11.04 134.77   0.93  37.32
   3_occ: 134.77   0.00  15.12  82.04   0.00  11.04 134.77   0.93  37.32
   4_bss: 134.77   0.00  15.12  82.04   0.00  11.04 134.77   0.93  37.32
   4_xyz: 134.77   0.00  15.12  82.04   0.00  11.04 134.77   0.93  37.32
   4_adp: 126.88   0.00  14.31  79.66   0.00   9.95 126.88   1.75  38.04
   4_occ: 126.88   0.00  14.31  79.66   0.00   9.95 126.88   1.75  38.04
   5_bss: 126.88   0.00  14.31  79.66   0.00   9.95 126.88   1.75  38.04
   5_xyz: 126.88   0.00  14.31  79.66   0.00   9.95 126.88   1.75  38.04
   5_adp: 122.41   0.00  14.17  80.25   0.00   9.71 122.41   1.97  38.46
   5_occ: 122.41   0.00  14.17  80.25   0.00   9.71 122.41   1.97  38.46
   5_bss: 124.03   1.62  15.79  81.87   1.62  11.33 124.03   3.59  40.08
------------------------------------------------------------------------
 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:    1.129    0.013    0.416
   1_adp:    1.129    0.013    0.416
   1_occ:    1.129    0.013    0.416
   2_bss:    1.129    0.013    0.416
   2_xyz:    1.563    0.045    0.596
   2_adp:    1.563    0.045    0.596
   2_occ:    1.563    0.045    0.596
   3_bss:    1.563    0.045    0.596
   3_xyz:    1.725    0.035    0.765
   3_adp:    1.725    0.035    0.765
   3_occ:    1.725    0.035    0.765
   4_bss:    1.725    0.035    0.765
   4_xyz:    2.190    0.066    0.877
   4_adp:    2.190    0.066    0.877
   4_occ:    2.190    0.066    0.877
   5_bss:    2.190    0.066    0.877
   5_xyz:    2.130    0.084    0.930
   5_adp:    2.130    0.084    0.930
   5_occ:    2.130    0.084    0.930
   5_bss:    2.130    0.084    0.930
------------------------------------------------------------------------

CPU time actual refinement: 345.00


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1204/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_1204/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1204/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1204/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1204/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 344.85 
  Macro-tasks:
    bulk solvent and scale       = 35.75  
    individual site refinement   = 152.18 
    weights calculation          = 32.07  
    collect and process          = 6.40   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 226.53 
  Micro-tasks:
    mask                            = 3.03   
    f_calc                          = 109.97 
    alpha_beta                      = 8.45   
    target                          = 1.19   
    gradients_wrt_atomic_parameters = 121.16 
    fmodel                         = 6.57   
    r_factors                      = 0.22   
    phase_errors                   = 10.15  
    foms                           = 0.27   
    TOTAL for micro-tasks          = 261.01 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.807 micro seconds
Total CPU time: 5.98 minutes
from_scatterers_fft:    653 calls, 109.46 s
gradients_fft:          598 calls, 107.43 s

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

# Date 2008-01-16 Time 03:27:01 PST -0800 (1200482821.82 s)
Start R-work = 0.5052, R-free = 0.4840 (no bulk solvent and anisotropic scale)
Final R-work = 0.1527, R-free = 0.2023 (no bulk solvent and anisotropic scale)

Start R-work = 0.4993, R-free = 0.4782
Final R-work = 0.1375, R-free = 0.1875