# Date 2008-01-16 Time 01:33:50 PST -0800 (1200476030.30 s)
#phil __OFF__

Command line arguments: "../473.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 = 12267
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 473

-------------------------------------------------------------------------------
  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: (69.5475, 48.1033, 84.2302, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.26, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.5475, 48.1033, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9851 1.95161
Completeness in resolution range: 0.926807
Completeness with d_max=infinity: 0.924053

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9851
                             d_min =   1.9516

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.5475, 48.1033, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9851 1.95161
Completeness in resolution range: 0.926807
Completeness with d_max=infinity: 0.924053

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9855 -  4.1771 [2219/2248]  1996   223  10.0%
  bin  2:  4.1771 -  3.3274 [2132/2155]  1920   212   9.9%
  bin  3:  3.3274 -  2.9103 [2085/2110]  1879   206   9.9%
  bin  4:  2.9103 -  2.6458 [2075/2108]  1870   205   9.9%
  bin  5:  2.6458 -  2.4571 [2086/2113]  1873   213  10.2%
  bin  6:  2.4571 -  2.3128 [2060/2088]  1861   199   9.7%
  bin  7:  2.3128 -  2.1973 [2036/2072]  1829   207  10.2%
  bin  8:  2.1973 -  2.1019 [2037/2079]  1830   207  10.2%
  bin  9:  2.1019 -  2.0212 [1953/2071]  1762   191   9.8%
  bin 10:  2.0212 -  1.9516 [ 906/2092]   810    96  10.6%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_473/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:
        1.30 -     2.02: 24
        2.02 -     2.74: 321
        2.74 -     3.46: 4616
        3.46 -     4.18: 9488
        4.18 -     4.90: 14115
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.305 3.040 -x+1/2,-y+1,z+1/2
  " OD2 ASP A 107 " - " OG BSER A 216 "  1.382 3.040 -x+1/2,-y+1,z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.428 3.040 -x+1/2,-y+1,z-1/2
  " OG  SER A  95 " - " O   SER A 271 "  1.469 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z 178 " - " O   HOH Z 403 "  1.475 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 28559 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_473/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_473/model_refine_001.geo

CPU time processing inputs: 9.16


============================ 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 = 69.5475 48.10325 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5205   r_free= 0.5156   ksol= 0.00   Bsol= 0.00   scale= 0.766    |
|                                                                             |
| 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:   0.98 A                  |
| x-ray target function (ml) for work reflections: 6.315166                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1443  163 0.4440 0.4543      6.6875      6.7187|
|  2:  4.6595 -  3.7169 0.99   1382  149 0.4657 0.4683      6.8753      6.8938|
|  3:  3.7169 -  3.2526 0.99   1355  152 0.4979 0.4691      6.7385      6.7562|
|  4:  3.2526 -  2.9577 0.98   1348  154 0.5116 0.4722      6.5526      6.5221|
|  5:  2.9577 -  2.7471 0.99   1348  148 0.5572 0.5620      6.4027      6.3818|
|  6:  2.7471 -  2.5860 0.99   1326  149 0.5392 0.5458      6.2871      6.1959|
|  7:  2.5860 -  2.4571 0.98   1336  144 0.5504 0.4939      6.2667      6.2368|
|  8:  2.4571 -  2.3505 0.98   1314  146 0.5428 0.5747      6.1659      6.1699|
|  9:  2.3505 -  2.2604 0.98   1329  141 0.5777 0.5611      6.1448      6.1479|
| 10:  2.2604 -  2.1826 0.99   1323  148 0.5558 0.5726      6.1036      6.1399|
| 11:  2.1826 -  2.1145 0.98   1292  145 0.5496 0.5627      6.0376      6.0204|
| 12:  2.1145 -  2.0543 0.97   1295  143 0.5250 0.5536      5.9496      5.9963|
| 13:  2.0543 -  2.0003 0.84   1119  133 0.5773 0.5630      5.8781      5.8531|
| 14:  2.0003 -  1.9516 0.31    420   44 0.5831 0.4471      5.8448      5.6324|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9855 -  4.6595  1443   163  0.59  43.97   0.77     0.62     107629.39|
|  2:  4.6595 -  3.7169  1382   149  0.60  44.14   0.84     0.66     148557.43|
|  3:  3.7169 -  3.2526  1355   152  0.48  53.39   0.80     0.62     152313.71|
|  4:  3.2526 -  2.9577  1348   154  0.40  59.47   0.77     0.51     124384.05|
|  5:  2.9577 -  2.7471  1348   148  0.31  66.85   0.70     0.40      98672.70|
|  6:  2.7471 -  2.5860  1326   149  0.29  68.55   0.71     0.34      81486.58|
|  7:  2.5860 -  2.4571  1336   144  0.26  70.52   0.71     0.30      73191.88|
|  8:  2.4571 -  2.3505  1314   146  0.22  73.80   0.71     0.27      69792.85|
|  9:  2.3505 -  2.2604  1329   141  0.15  78.66   0.70     0.19      65746.28|
| 10:  2.2604 -  2.1826  1323   148  0.08  84.21   0.74     0.10      62526.82|
| 11:  2.1826 -  2.1145  1292   145  0.03  87.67   0.77     0.04      56758.73|
| 12:  2.1145 -  2.0543  1295   143  0.05  86.02   0.73     0.07      52671.07|
| 13:  2.0543 -  2.0003  1119   133  0.13  80.24   0.72     0.18      42270.32|
| 14:  2.0003 -  1.9516   420    44  0.29  68.30   0.69     0.35      31641.26|
|alpha:            min =        0.04 max =            0.66 mean =         0.34|
|beta:             min =    31641.26 max =       152313.71 mean =     87206.78|
|figures of merit: min =        0.00 max =            1.00 mean =         0.28|
|phase err.(work): min =        0.00 max =           90.00 mean =        68.53|
|phase err.(test): min =        0.00 max =           89.97 mean =        68.77|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 28.716577             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.923   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.614482              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 83.549   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  0.542 -  0.978:        1 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  0.978 -  1.413:        4 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.413 -  1.849:       19 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  1.849 -  2.285:      188 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.285 -  2.721:      843 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.721 -  3.157:     2103 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.157 -  3.593:     3670 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.593 -  4.028:     5446 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.028 -  4.464:     7323 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.464 -  4.900:     8963 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.434 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.087    4.900  0.542 |       2.742 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.684)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.684)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5236   r_free= 0.5186   ksol= 0.00   Bsol= 0.00   scale= 0.738    |
|                                                                             |
| 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:   0.99 A                  |
| x-ray target function (ml) for work reflections: 6.315102                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5142   r_free= 0.5068   ksol= 0.38   Bsol= 50.00   scale= 0.930   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.19,10.11,7.07,0.00,0.00,0.00); trace/3= 7.46                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.98 A                  |
| x-ray target function (ml) for work reflections: 6.312571                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 24.840551             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.481   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.186392              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.930   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5142      final r-factor (work) = 0.4628          |
| start r-factor (free) = 0.5068      final r-factor (free) = 0.4811          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 131.8280 = 24.84 * 0.50 * 6.3118 + 1.00 * 53.4338                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 78.0633 = 24.84 * 0.50 * 6.2710 + 1.00 * 0.1761                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4628      final r-factor (work) = 0.4289          |
| start r-factor (free) = 0.4811      final r-factor (free) = 0.4818          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.7252 = 2.19 * 1.00 * 6.2710 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.6592 = 2.19 * 1.00 * 6.2367 + 1.00 * 0.0233                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.684)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    107.58  17.64    None  None   None       |
|    all(noH): 2823   0      0.00    107.58  17.64    None  None   None       |
|    Sol.    : 438    0      0.00    107.58  25.19    None  None   None       |
|    Mac.    : 2385   0      0.00    91.49   16.25    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.758: 1082   |   5:    53.791 -  64.549:   38        |
|      1:    10.758 -  21.516:  849   |   6:    64.549 -  75.307:   16        |
|      2:    21.516 -  32.274:  500   |   7:    75.307 -  86.065:    5        |
|      3:    32.274 -  43.033:  236   |   8:    86.065 -  96.823:    5        |
|      4:    43.033 -  53.791:   90   |   9:    96.823 - 107.581:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4289 r_free = 0.4818             target_work(ml) = 6.093         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4286 r_free = 0.4817             target_work(ml) = 6.092         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4286   r_free= 0.4817   ksol= 0.38   Bsol= 50.00   scale= 1.097   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.19,10.11,7.07,0.00,0.00,0.00); trace/3= 7.46                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.90 A                  |
| x-ray target function (ml) for work reflections: 6.092196                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4275   r_free= 0.4803   ksol= 0.34   Bsol= 50.00   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.26,5.88,4.28,0.00,0.00,0.00); trace/3= 4.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.90 A                  |
| x-ray target function (ml) for work reflections: 6.093449                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 24.087962             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.215  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.833276              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 131.241  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4275      final r-factor (work) = 0.3788          |
| start r-factor (free) = 0.4803      final r-factor (free) = 0.4472          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 75.2614 = 24.09 * 0.50 * 6.2343 + 1.00 * 0.1761                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 72.9653 = 24.09 * 0.50 * 6.0464 + 1.00 * 0.1429                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3788      final r-factor (work) = 0.3693          |
| start r-factor (free) = 0.4472      final r-factor (free) = 0.4417          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0624 = 0.83 * 1.00 * 6.0464 + 1.00 * 0.0241                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1617 = 0.83 * 1.00 * 6.1493 + 1.00 * 0.0376                               |
|-----------------------------------------------------------------------------|
| number of iterations = 15      |    number of function evaluations = 32     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.684)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    272.53  18.37    None  None   None       |
|    all(noH): 2823   0      0.00    272.53  18.37    None  None   None       |
|    Sol.    : 438    0      0.00    105.47  26.51    None  None   None       |
|    Mac.    : 2385   0      0.00    272.53  16.87    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 -  27.253: 2304   |   5:   136.266 - 163.519:    0        |
|      1:    27.253 -  54.506:  468   |   6:   163.519 - 190.772:    0        |
|      2:    54.506 -  81.760:   43   |   7:   190.772 - 218.025:    0        |
|      3:    81.760 - 109.013:    7   |   8:   218.025 - 245.278:    0        |
|      4:   109.013 - 136.266:    0   |   9:   245.278 - 272.531:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3693 r_free = 0.4417             target_work(ml) = 6.142         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3693 r_free = 0.4420             target_work(ml) = 6.141         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3693   r_free= 0.4420   ksol= 0.34   Bsol= 50.00   scale= 1.087   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.26,5.88,4.28,0.00,0.00,0.00); trace/3= 4.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.64 A                  |
| x-ray target function (ml) for work reflections: 6.141120                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3671   r_free= 0.4389   ksol= 0.33   Bsol= 50.00   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.37,3.05,1.58,0.00,0.00,0.00); trace/3= 1.66                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.139885                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.825236              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 113.381  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.960388              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 101.023  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3671      final r-factor (work) = 0.3313          |
| start r-factor (free) = 0.4389      final r-factor (free) = 0.4044          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.3444 = 9.83 * 0.50 * 6.1477 + 1.00 * 0.1429                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.0974 = 9.83 * 0.50 * 6.1096 + 1.00 * 0.0831                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3313      final r-factor (work) = 0.3036          |
| start r-factor (free) = 0.4044      final r-factor (free) = 0.3970          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.9969 = 1.96 * 1.00 * 6.1096 + 1.00 * 0.0197                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.8610 = 1.96 * 1.00 * 6.0375 + 1.00 * 0.0251                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.684)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    172.53  19.87    None  None   None       |
|    all(noH): 2823   0      0.00    172.53  19.87    None  None   None       |
|    Sol.    : 438    0      0.00    108.83  35.07    None  None   None       |
|    Mac.    : 2385   0      0.00    172.53  17.07    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 -  17.253: 1553   |   5:    86.266 - 103.519:   10        |
|      1:    17.253 -  34.506:  806   |   6:   103.519 - 120.772:    1        |
|      2:    34.506 -  51.760:  292   |   7:   120.772 - 138.025:    1        |
|      3:    51.760 -  69.013:  115   |   8:   138.025 - 155.278:    0        |
|      4:    69.013 -  86.266:   44   |   9:   155.278 - 172.531:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3036 r_free = 0.3970             target_work(ml) = 6.033         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3034 r_free = 0.3963             target_work(ml) = 6.033         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3034   r_free= 0.3963   ksol= 0.33   Bsol= 50.00   scale= 1.050   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.37,3.05,1.58,0.00,0.00,0.00); trace/3= 1.66                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.54 A                  |
| x-ray target function (ml) for work reflections: 6.032702                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3029   r_free= 0.3946   ksol= 0.32   Bsol= 50.00   scale= 1.038   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.03,2.48,1.11,0.00,0.00,0.00); trace/3= 1.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.54 A                  |
| x-ray target function (ml) for work reflections: 6.029178                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.067669             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.038  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.640941              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 148.601  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3029      final r-factor (work) = 0.2497          |
| start r-factor (free) = 0.3946      final r-factor (free) = 0.3358          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.5403 = 14.07 * 0.50 * 6.0361 + 1.00 * 0.0831                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.0436 = 14.07 * 0.50 * 5.9631 + 1.00 * 0.1000                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2497      final r-factor (work) = 0.2275          |
| start r-factor (free) = 0.3358      final r-factor (free) = 0.3025          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.8107 = 1.64 * 1.00 * 5.9631 + 1.00 * 0.0255                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.5953 = 1.64 * 1.00 * 5.8260 + 1.00 * 0.0351                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.684)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    107.48  18.86    None  None   None       |
|    all(noH): 2823   0      0.00    107.48  18.86    None  None   None       |
|    Sol.    : 438    0      1.81    107.48  41.81    None  None   None       |
|    Mac.    : 2385   0      0.00    107.27  14.65    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.748: 1179   |   5:    53.738 -  64.486:   75        |
|      1:    10.748 -  21.495:  798   |   6:    64.486 -  75.233:   53        |
|      2:    21.495 -  32.243:  379   |   7:    75.233 -  85.981:   19        |
|      3:    32.243 -  42.990:  179   |   8:    85.981 -  96.728:   17        |
|      4:    42.990 -  53.738:  115   |   9:    96.728 - 107.476:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2275 r_free = 0.3025             target_work(ml) = 5.776         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2273 r_free = 0.3020             target_work(ml) = 5.775         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2273   r_free= 0.3020   ksol= 0.32   Bsol= 50.00   scale= 1.046   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.03,2.48,1.11,0.00,0.00,0.00); trace/3= 1.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.775361                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2276   r_free= 0.3017   ksol= 0.33   Bsol= 49.87   scale= 1.030   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.26,1.53,0.48,0.00,0.00,0.00); trace/3= 0.58                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.776108                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.958166              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 108.895  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.666152              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 95.049   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2276      final r-factor (work) = 0.1945          |
| start r-factor (free) = 0.3017      final r-factor (free) = 0.2618          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.6322 = 3.96 * 0.50 * 5.8269 + 1.00 * 0.1003                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.3867 = 3.96 * 0.50 * 5.7220 + 1.00 * 0.0623                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1945      final r-factor (work) = 0.1800          |
| start r-factor (free) = 0.2618      final r-factor (free) = 0.2395          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8461 = 0.67 * 1.00 * 5.7220 + 1.00 * 0.0344                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7514 = 0.67 * 1.00 * 5.6102 + 1.00 * 0.0142                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.684)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.34  17.60    None  None   None       |
|    all(noH): 2823   0      0.00    109.34  17.60    None  None   None       |
|    Sol.    : 438    0      3.92    103.41  44.46    None  None   None       |
|    Mac.    : 2385   0      0.00    109.34  12.66    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.934: 1386   |   5:    54.669 -  65.603:   77        |
|      1:    10.934 -  21.868:  792   |   6:    65.603 -  76.537:   54        |
|      2:    21.868 -  32.802:  225   |   7:    76.537 -  87.471:   17        |
|      3:    32.802 -  43.735:  133   |   8:    87.471 -  98.404:   11        |
|      4:    43.735 -  54.669:  120   |   9:    98.404 - 109.338:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1800 r_free = 0.2395             target_work(ml) = 5.563         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1798 r_free = 0.2392             target_work(ml) = 5.562         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1798   r_free= 0.2392   ksol= 0.33   Bsol= 49.87   scale= 1.029   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.26,1.53,0.48,0.00,0.00,0.00); trace/3= 0.58                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.562096                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1443  163 0.1195 0.1689      5.5861      5.8051|
|  2:  4.6595 -  3.7169 0.99   1382  149 0.1217 0.1633      5.7556      6.0366|
|  3:  3.7169 -  3.2526 0.99   1355  152 0.1617 0.2255      5.8626      6.1126|
|  4:  3.2526 -  2.9577 0.98   1348  154 0.1970 0.2336      5.8324      5.9688|
|  5:  2.9577 -  2.7471 0.99   1348  148 0.2098 0.2471      5.7302      5.8488|
|  6:  2.7471 -  2.5860 0.99   1326  149 0.1997 0.3141       5.626      5.8264|
|  7:  2.5860 -  2.4571 0.98   1336  144 0.1999 0.2459      5.5757      5.7484|
|  8:  2.4571 -  2.3505 0.98   1314  146 0.2151 0.2749      5.5579      5.7627|
|  9:  2.3505 -  2.2604 0.98   1329  141 0.2062 0.2721      5.4816      5.6692|
| 10:  2.2604 -  2.1826 0.99   1323  148 0.2090 0.2752      5.4544      5.6753|
| 11:  2.1826 -  2.1145 0.98   1292  145 0.2000 0.2915      5.3617      5.5992|
| 12:  2.1145 -  2.0543 0.97   1295  143 0.2007 0.2739      5.3211      5.5613|
| 13:  2.0543 -  2.0003 0.84   1119  133 0.1983 0.2669      5.2093      5.4621|
| 14:  2.0003 -  1.9516 0.31    420   44 0.1916 0.2464      5.1282      5.3059|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9855 -  4.6595  1443   163  0.92  12.53   0.97     0.95      11625.83|
|  2:  4.6595 -  3.7169  1382   149  0.92  13.25   1.05     1.02      17612.91|
|  3:  3.7169 -  3.2526  1355   152  0.87  19.37   1.06     1.05      24173.07|
|  4:  3.2526 -  2.9577  1348   154  0.84  22.56   1.04     1.01      22433.33|
|  5:  2.9577 -  2.7471  1348   148  0.80  26.16   1.04     1.00      19791.67|
|  6:  2.7471 -  2.5860  1326   149  0.81  25.48   1.00     0.93      16747.55|
|  7:  2.5860 -  2.4571  1336   144  0.80  26.81   1.01     0.93      15315.37|
|  8:  2.4571 -  2.3505  1314   146  0.78  28.54   1.06     0.99      15410.94|
|  9:  2.3505 -  2.2604  1329   141  0.80  27.03   1.04     0.98      12814.40|
| 10:  2.2604 -  2.1826  1323   148  0.80  26.87   1.03     0.94      11742.74|
| 11:  2.1826 -  2.1145  1292   145  0.81  26.01   1.04     0.96       9998.80|
| 12:  2.1145 -  2.0543  1295   143  0.79  27.20   1.04     0.99      10112.80|
| 13:  2.0543 -  2.0003  1119   133  0.79  27.86   1.02     0.96       8247.65|
| 14:  2.0003 -  1.9516   420    44  0.78  27.59   1.02     0.95       6720.69|
|alpha:            min =        0.93 max =            1.05 mean =         0.98|
|beta:             min =     6720.69 max =        24173.07 mean =     14993.86|
|figures of merit: min =        0.00 max =            1.00 mean =         0.82|
|phase err.(work): min =        0.00 max =           89.96 mean =        23.74|
|phase err.(test): min =        0.00 max =           89.92 mean =        22.87|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1802   r_free= 0.2398   ksol= 0.33   Bsol= 48.63   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.96,0.91,0.03,0.00,0.00,0.00); trace/3= -0.01                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.563215                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1802   r_free= 0.2398   ksol= 0.33   Bsol= 48.63   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.96,0.91,0.03,0.00,0.00,0.00); trace/3= -0.01                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.563215                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1443  163 0.1229 0.1674      5.5921      5.8031|
|  2:  4.6595 -  3.7169 0.99   1382  149 0.1229 0.1678      5.7595      6.0486|
|  3:  3.7169 -  3.2526 0.99   1355  152 0.1617 0.2254      5.8671      6.1123|
|  4:  3.2526 -  2.9577 0.98   1348  154 0.1967 0.2336      5.8335      5.9688|
|  5:  2.9577 -  2.7471 0.99   1348  148 0.2101 0.2471      5.7307      5.8498|
|  6:  2.7471 -  2.5860 0.99   1326  149 0.1993 0.3136      5.6254      5.8259|
|  7:  2.5860 -  2.4571 0.98   1336  144 0.1994 0.2463      5.5752      5.7495|
|  8:  2.4571 -  2.3505 0.98   1314  146 0.2148 0.2746      5.5575      5.7632|
|  9:  2.3505 -  2.2604 0.98   1329  141 0.2063 0.2718      5.4816      5.6683|
| 10:  2.2604 -  2.1826 0.99   1323  148 0.2088 0.2752      5.4541      5.6754|
| 11:  2.1826 -  2.1145 0.98   1292  145 0.2000 0.2914      5.3613      5.5985|
| 12:  2.1145 -  2.0543 0.97   1295  143 0.2007 0.2742      5.3214      5.5616|
| 13:  2.0543 -  2.0003 0.84   1119  133 0.1983 0.2672      5.2093      5.4638|
| 14:  2.0003 -  1.9516 0.31    420   44 0.1917 0.2455      5.1276      5.3041|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9855 -  4.6595  1443   163  0.92  12.30   0.97     0.94      11157.81|
|  2:  4.6595 -  3.7169  1382   149  0.92  13.16   1.04     1.01      17463.50|
|  3:  3.7169 -  3.2526  1355   152  0.87  19.46   1.05     1.03      24454.35|
|  4:  3.2526 -  2.9577  1348   154  0.84  22.53   1.03     1.00      22463.09|
|  5:  2.9577 -  2.7471  1348   148  0.80  26.15   1.02     0.98      19782.76|
|  6:  2.7471 -  2.5860  1326   149  0.81  25.48   0.98     0.91      16777.39|
|  7:  2.5860 -  2.4571  1336   144  0.80  26.82   0.99     0.91      15317.41|
|  8:  2.4571 -  2.3505  1314   146  0.78  28.54   1.03     0.97      15422.08|
|  9:  2.3505 -  2.2604  1329   141  0.80  27.01   1.01     0.95      12811.03|
| 10:  2.2604 -  2.1826  1323   148  0.80  26.84   1.00     0.92      11736.18|
| 11:  2.1826 -  2.1145  1292   145  0.81  26.00   1.00     0.93       9998.45|
| 12:  2.1145 -  2.0543  1295   143  0.79  27.20   1.00     0.96      10123.48|
| 13:  2.0543 -  2.0003  1119   133  0.79  27.84   0.99     0.93       8245.76|
| 14:  2.0003 -  1.9516   420    44  0.78  27.57   0.99     0.92       6709.66|
|alpha:            min =        0.91 max =            1.03 mean =         0.96|
|beta:             min =     6709.66 max =        24454.35 mean =     14969.91|
|figures of merit: min =        0.00 max =            1.00 mean =         0.82|
|phase err.(work): min =        0.00 max =           89.98 mean =        23.71|
|phase err.(test): min =        0.00 max =           89.75 mean =        22.79|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.684)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.34  17.60    None  None   None       |
|    all(noH): 2823   0      0.00    109.34  17.60    None  None   None       |
|    Sol.    : 438    0      3.93    103.42  44.47    None  None   None       |
|    Mac.    : 2385   0      0.00    109.34  12.66    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:     0.003 -  10.937: 1386   |   5:    54.672 -  65.606:   77        |
|      1:    10.937 -  21.871:  792   |   6:    65.606 -  76.540:   54        |
|      2:    21.871 -  32.804:  225   |   7:    76.540 -  87.474:   17        |
|      3:    32.804 -  43.738:  133   |   8:    87.474 -  98.407:   11        |
|      4:    43.738 -  54.672:  120   |   9:    98.407 - 109.341:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 356         
Filter by distance & map next to the model:
   mapped sites are within: 0.707 - 4.864
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 354 from: 356
   mapped sites are within: 0.707 - 4.864

peak=    7.337 closest distance to " O   HOH Z 342 " =    1.397
peak=    6.576 closest distance to " O   HOH Z 203 " =    1.340
peak=    6.471 closest distance to " O   HOH Z 138 " =    1.897
peak=    6.360 closest distance to " O   HOH Z 159 " =    1.460
peak=    6.229 closest distance to " CG  GLN A  77 " =    1.419
peak=    6.187 closest distance to " O   HOH Z 307 " =    1.060
peak=    6.076 closest distance to " O   SER A  62 " =    0.988
peak=    5.845 closest distance to " C   TYR A  30 " =    1.129
peak=    5.667 closest distance to " O   SER A  26 " =    1.348
peak=    5.619 closest distance to " O   HOH Z 135 " =    2.576
peak=    5.588 closest distance to " CG2 VAL A 230 " =    1.207
peak=    5.479 closest distance to " CG  ARG A  66 " =    1.181
peak=    5.462 closest distance to " O   HOH Z  46 " =    1.852
peak=    5.450 closest distance to " NZ  LYS A  76 " =    1.131
peak=    5.435 closest distance to " CB  GLN A  73 " =    1.320
peak=    5.392 closest distance to " CA  SER A  62 " =    1.328
peak=    5.297 closest distance to " O   HOH Z 277 " =    2.005
peak=    5.239 closest distance to " CB  SER A  62 " =    1.131
peak=    5.115 closest distance to " O   HOH Z 130 " =    1.588
peak=    5.105 closest distance to " O   HOH Z 335 " =    1.209
peak=    5.087 closest distance to " OE1 GLN A 183 " =    1.221
peak=    5.055 closest distance to " CG1 ILE A 234 " =    1.401
peak=    5.011 closest distance to " O   HOH Z 137 " =    1.170
peak=    4.991 closest distance to " NH1 ARG A  36 " =    1.391
peak=    4.938 closest distance to " O   HOH Z 352 " =    1.676
peak=    4.931 closest distance to " NE2 HIS A 115 " =    1.202
peak=    4.911 closest distance to " N   ASP A 298 " =    1.017
peak=    4.894 closest distance to " O   GLN A  55 " =    1.027
peak=    4.879 closest distance to " O   HOH Z 390 " =    1.118
peak=    4.838 closest distance to " OE1 GLU A   2 " =    1.521
peak=    4.828 closest distance to " O   HOH Z 324 " =    1.189
peak=    4.827 closest distance to " CG1 ILE A 120 " =    1.261
peak=    4.825 closest distance to " O   LEU A  25 " =    1.087
peak=    4.817 closest distance to " CG2 VAL A 268 " =    1.155
peak=    4.798 closest distance to " CG1 VAL A 296 " =    1.186
peak=    4.764 closest distance to " CB  ARG A 275 " =    1.042
peak=    4.753 closest distance to " O   HOH Z 199 " =    2.053
peak=    4.747 closest distance to " OG  SER A  95 " =    1.130
peak=    4.742 closest distance to " O   ARG A  56 " =    1.292
peak=    4.725 closest distance to " O   HOH Z 246 " =    1.849
peak=    4.685 closest distance to " CB  ASN A  69 " =    1.032
peak=    4.684 closest distance to " O   HOH Z 209 " =    1.529
peak=    4.669 closest distance to " OG1 THR A  31 " =    1.088
peak=    4.655 closest distance to " CB  VAL A 296 " =    1.267
peak=    4.652 closest distance to " O   HOH Z 424 " =    1.515
peak=    4.621 closest distance to " NE  ARG A  36 " =    1.359
peak=    4.613 closest distance to " O   THR A  29 " =    0.931
peak=    4.609 closest distance to " OE2 GLU A  37 " =    1.006
peak=    4.607 closest distance to " O   HOH Z 116 " =    1.528
peak=    4.603 closest distance to " CB  GLN A  88 " =    1.285
peak=    4.525 closest distance to " CB  SER A  26 " =    1.107
peak=    4.520 closest distance to " C   VAL A 121 " =    0.825
peak=    4.493 closest distance to " O   HOH Z 188 " =    1.590
peak=    4.471 closest distance to " CB  LEU A   5 " =    1.680
peak=    4.466 closest distance to " O   HOH Z 426 " =    1.318
peak=    4.460 closest distance to " O   HOH Z  98 " =    1.951
peak=    4.456 closest distance to " CG1BVAL A 121 " =    1.476
peak=    4.448 closest distance to " O   HOH Z  57 " =    1.095
peak=    4.440 closest distance to " O   ASN A 285 " =    0.931
peak=    4.439 closest distance to " CA  ILE A 120 " =    1.189
peak=    4.436 closest distance to " O   HOH Z 422 " =    1.498
peak=    4.397 closest distance to " O   HOH Z  97 " =    2.139
peak=    4.375 closest distance to " O   HOH Z 156 " =    2.899
peak=    4.375 closest distance to " CD  LYS A 289 " =    0.965
peak=    4.372 closest distance to " CA  TRP A  70 " =    0.879
peak=    4.335 closest distance to " CG2 VAL A  78 " =    1.040
peak=    4.327 closest distance to " N   VAL A 121 " =    0.852
peak=    4.321 closest distance to " O   HOH Z   3 " =    1.675
peak=    4.313 closest distance to " CG AARG A 275 " =    1.319
peak=    4.299 closest distance to " O   LYS A 289 " =    1.034
peak=    4.291 closest distance to " CB ASER A 164 " =    0.996
peak=    4.269 closest distance to " O   HOH Z  54 " =    1.189
peak=    4.250 closest distance to " CD  ARG A 269 " =    0.911
peak=    4.222 closest distance to " CA  GLY A 196 " =    0.993
peak=    4.209 closest distance to " OD1 ASN A  60 " =    1.050
peak=    4.206 closest distance to " O   HOH Z  57 " =    2.467
peak=    4.199 closest distance to " CA  GLU A 152 " =    1.012
peak=    4.191 closest distance to " CB  PHE A  59 " =    0.898
peak=    4.186 closest distance to " O   HOH Z 124 " =    1.922
peak=    4.186 closest distance to " CG2 VAL A  67 " =    1.023
peak=    4.183 closest distance to " O   HOH Z   9 " =    2.564
peak=    4.170 closest distance to " O   ASP A 298 " =    0.995
peak=    4.157 closest distance to " O   HOH Z 404 " =    1.486
peak=    4.147 closest distance to " O   HOH Z 211 " =    1.412
peak=    4.139 closest distance to " O   PHE A  61 " =    0.880
peak=    4.135 closest distance to " O   HOH Z 279 " =    1.454
peak=    4.134 closest distance to " CA  ASN A  74 " =    1.154
peak=    4.116 closest distance to " CD  GLN A  73 " =    1.287
peak=    4.101 closest distance to " OD2 ASP A 162 " =    1.096
peak=    4.067 closest distance to " OE1 GLN A  55 " =    1.803
peak=    4.067 closest distance to " CB  LYS A  76 " =    1.317
peak=    4.052 closest distance to " O   HOH Z 193 " =    1.641
peak=    4.048 closest distance to " CA  LEU A 282 " =    1.210
peak=    4.030 closest distance to " O   HOH Z  69 " =    1.335
peak=    4.028 closest distance to " NH2 ARG A  56 " =    2.029
peak=    4.026 closest distance to " OG ASER A 164 " =    1.142
peak=    4.014 closest distance to " O   HOH Z 134 " =    4.015
peak=    4.008 closest distance to " O   HOH Z 295 " =    1.168
peak=    4.005 closest distance to " CB  GLU A 277 " =    1.009
peak=    3.974 closest distance to " OG  SER A  32 " =    1.017
peak=    3.954 closest distance to " O   HOH Z 249 " =    1.328
peak=    3.950 closest distance to " O   HOH Z 278 " =    2.545
peak=    3.949 closest distance to " O   HOH Z 126 " =    1.842
peak=    3.934 closest distance to " O   HOH Z 272 " =    1.728
peak=    3.927 closest distance to " CA  ALA A  21 " =    1.785
peak=    3.918 closest distance to " O   HOH Z 137 " =    2.081
peak=    3.915 closest distance to " O   HOH Z  48 " =    2.056
peak=    3.912 closest distance to " N   ALA A 256 " =    1.297
peak=    3.906 closest distance to " O   HOH Z  53 " =    1.413
peak=    3.900 closest distance to " CA  GLY A  35 " =    1.047
peak=    3.892 closest distance to " O   HOH Z 402 " =    1.685
peak=    3.891 closest distance to " N   LEU A  25 " =    0.978
peak=    3.885 closest distance to " N   PHE A  61 " =    0.758
peak=    3.872 closest distance to " CB  ASN A 285 " =    1.113
peak=    3.868 closest distance to " CE2 PHE A 192 " =    1.133
peak=    3.862 closest distance to " CA  PRO A  90 " =    1.118
peak=    3.861 closest distance to " CG  PRO A  54 " =    1.251
peak=    3.859 closest distance to " CD1 LEU A 300 " =    1.054
peak=    3.845 closest distance to " O   HOH Z 363 " =    1.449
peak=    3.835 closest distance to " O   HOH Z 262 " =    1.301
peak=    3.824 closest distance to " O   HOH Z 301 " =    1.640
peak=    3.823 closest distance to " CD  ARG A 159 " =    0.990
peak=    3.821 closest distance to " CB  ALA A 244 " =    1.169
peak=    3.817 closest distance to " O   THR A 251 " =    1.362
peak=    3.805 closest distance to " O   HOH Z 412 " =    3.562
peak=    3.805 closest distance to " ND1 HIS A  81 " =    1.282
peak=    3.804 closest distance to " O   ARG A  66 " =    1.260
peak=    3.802 closest distance to " CA  VAL A  41 " =    0.774
peak=    3.800 closest distance to " O   HOH Z  78 " =    1.676
peak=    3.798 closest distance to " CA  ALA A 295 " =    0.905
peak=    3.796 closest distance to " O   HOH Z 357 " =    2.134
peak=    3.788 closest distance to " O  BHOH Z 338 " =    1.378
peak=    3.783 closest distance to " C   GLU A   2 " =    1.162
peak=    3.767 closest distance to " NH2 ARG A  36 " =    2.388
peak=    3.765 closest distance to " CG  PRO A 280 " =    0.848
peak=    3.764 closest distance to " CB  GLU A   2 " =    1.286
peak=    3.762 closest distance to " NE2 GLN A  88 " =    1.265
peak=    3.748 closest distance to " CB  ALA A  34 " =    1.268
peak=    3.737 closest distance to " O   HOH Z 358 " =    1.586
peak=    3.722 closest distance to " CB  ILE A 263 " =    0.894
peak=    3.716 closest distance to " O   ASN A 301 " =    2.559
peak=    3.714 closest distance to " CB  ASP A 191 " =    1.410
peak=    3.710 closest distance to " OE1 GLN A  77 " =    1.441
peak=    3.710 closest distance to " O   HOH Z 191 " =    1.454
peak=    3.705 closest distance to " CB  GLN A  58 " =    1.213
peak=    3.704 closest distance to " CB  PHE A  61 " =    1.069
peak=    3.702 closest distance to " CD2 LEU A  25 " =    1.155
peak=    3.700 closest distance to " O   HOH Z 195 " =    1.817
peak=    3.700 closest distance to " CG  GLU A 236 " =    0.799
peak=    3.691 closest distance to " CB  SER A  63 " =    1.282
peak=    3.689 closest distance to " OD1 ASP A 272 " =    1.018
peak=    3.676 closest distance to " CA  CYS A 168 " =    0.707
peak=    3.663 closest distance to " O   HOH Z 126 " =    1.811
peak=    3.661 closest distance to " CB  ARG A  24 " =    0.961
peak=    3.658 closest distance to " O   ALA A 165 " =    1.226
peak=    3.655 closest distance to " O   HOH Z 237 " =    2.011
peak=    3.655 closest distance to " CG  ARG A 138 " =    1.208
peak=    3.646 closest distance to " NE2 GLN A  58 " =    4.038
peak=    3.638 closest distance to " O   HOH Z  80 " =    2.697
peak=    3.635 closest distance to " NE2 GLN A 183 " =    0.988
peak=    3.633 closest distance to " CG1 VAL A 153 " =    1.378
peak=    3.625 closest distance to " O   SER A 164 " =    1.037
peak=    3.623 closest distance to " O   HOH Z 192 " =    2.197
peak=    3.621 closest distance to " O   GLN A  11 " =    0.828
peak=    3.617 closest distance to " CG  PHE A 218 " =    1.112
peak=    3.615 closest distance to " O   HOH Z 147 " =    1.806
peak=    3.614 closest distance to " CG  PRO A 198 " =    1.377
peak=    3.610 closest distance to " CA  SER A  63 " =    1.338
peak=    3.609 closest distance to " O   ASN A  69 " =    0.853
peak=    3.607 closest distance to " NH1 ARG A  36 " =    1.169
peak=    3.606 closest distance to " CE BMET A  47 " =    1.316
peak=    3.597 closest distance to " O   HOH Z 235 " =    1.639
peak=    3.595 closest distance to " CG2 THR A  52 " =    1.182
peak=    3.593 closest distance to " N   THR A  29 " =    0.931
peak=    3.591 closest distance to " O   HOH Z 275 " =    1.066
peak=    3.584 closest distance to " O   HOH Z 214 " =    1.501
peak=    3.583 closest distance to " O   HOH Z 332 " =    1.102
peak=    3.581 closest distance to " CB  ARG A 139 " =    1.281
peak=    3.580 closest distance to " O   PHE A  59 " =    0.843
peak=    3.580 closest distance to " O   HOH Z 124 " =    1.793
peak=    3.575 closest distance to " O   HOH Z 220 " =    1.594
peak=    3.575 closest distance to " NH2 ARG A  36 " =    1.086
peak=    3.574 closest distance to " NH1 ARG A  66 " =    3.475
peak=    3.569 closest distance to " OE2 GLU A 236 " =    1.245
peak=    3.561 closest distance to " CG1 VAL A 268 " =    1.203
peak=    3.546 closest distance to " CB  PRO A 198 " =    1.355
peak=    3.543 closest distance to " CB  TRP A 266 " =    0.985
peak=    3.541 closest distance to " CB BVAL A  41 " =    1.409
peak=    3.539 closest distance to " O   HOH Z  49 " =    1.788
peak=    3.536 closest distance to " O   ILE A 151 " =    1.578
peak=    3.533 closest distance to " O   HOH Z 133 " =    1.889
peak=    3.533 closest distance to " O   HOH Z 265 " =    2.210
peak=    3.532 closest distance to " O   HOH Z  37 " =    1.167
peak=    3.529 closest distance to " CB  VAL A 265 " =    1.327
peak=    3.528 closest distance to " O   HOH Z  63 " =    1.921
peak=    3.526 closest distance to " O   HOH Z  14 " =    2.025
peak=    3.525 closest distance to " O   HOH Z   4 " =    1.528
peak=    3.524 closest distance to " NZ  LYS A 117 " =    3.099
peak=    3.521 closest distance to " OG  SER A  62 " =    1.747
peak=    3.515 closest distance to " CB  TYR A 247 " =    1.061
peak=    3.513 closest distance to " O   HOH Z 417 " =    1.330
peak=    3.511 closest distance to " CD  LYS A 119 " =    1.338
peak=    3.505 closest distance to " C   ALA A 299 " =    0.797
peak=    3.505 closest distance to " O   LEU A 255 " =    3.287
peak=    3.502 closest distance to " O   HOH Z  62 " =    1.889
peak=    3.501 closest distance to " CA  ARG A  36 " =    1.192
peak=    3.494 closest distance to " CB  SER A 273 " =    0.821
peak=    3.491 closest distance to " O   HOH Z  87 " =    2.014
peak=    3.491 closest distance to " O   GLY A  57 " =    1.057
peak=    3.490 closest distance to " O   HOH Z 135 " =    1.901
peak=    3.486 closest distance to " OG1 THR A 157 " =    0.861
peak=    3.483 closest distance to " O   HOH Z 337 " =    2.095
peak=    3.482 closest distance to " OH  TYR A 293 " =    0.887
peak=    3.481 closest distance to " CB  TYR A  30 " =    0.998
peak=    3.480 closest distance to " O   HOH Z 151 " =    1.826
peak=    3.480 closest distance to " OD2 ASP A  50 " =    1.116
peak=    3.479 closest distance to " NH1 ARG A  14 " =    1.192
peak=    3.478 closest distance to " O   HOH Z 146 " =    1.734
peak=    3.477 closest distance to " ND2 ASN A 209 " =    1.953
peak=    3.468 closest distance to " CG1 VAL A  67 " =    0.896
peak=    3.463 closest distance to " CB  MET A  40 " =    0.765
peak=    3.458 closest distance to " CG2 THR A 251 " =    1.560
peak=    3.456 closest distance to " O   HOH Z 225 " =    2.081
peak=    3.455 closest distance to " CB  SER A  63 " =    1.025
peak=    3.451 closest distance to " O   HOH Z 364 " =    1.851
peak=    3.449 closest distance to " O   HOH Z 427 " =    1.418
peak=    3.443 closest distance to " O   ILE A 106 " =    1.394
peak=    3.442 closest distance to " CD1 PHE A  61 " =    0.925
peak=    3.438 closest distance to " O   PRO A 163 " =    1.087
peak=    3.437 closest distance to " O   HOH Z 183 " =    1.645
peak=    3.434 closest distance to " N   ASN A  39 " =    1.517
peak=    3.434 closest distance to " CD2 TYR A  30 " =    0.972
peak=    3.427 closest distance to " O   HOH Z 217 " =    2.171
peak=    3.423 closest distance to " CB  MET A  47 " =    0.978
peak=    3.418 closest distance to " O   HOH Z 337 " =    1.780
peak=    3.415 closest distance to " OG  SER A  62 " =    3.615
peak=    3.409 closest distance to " O   HOH Z  47 " =    1.945
peak=    3.409 closest distance to " O   ASP A 132 " =    3.722
peak=    3.408 closest distance to " O   HOH Z 389 " =    2.256
peak=    3.402 closest distance to " CB  VAL A 230 " =    1.046
peak=    3.401 closest distance to " N   TRP A 177 " =    1.365
peak=    3.399 closest distance to " CB  ASP A  65 " =    0.980
peak=    3.395 closest distance to " CD2 TYR A  68 " =    1.090
peak=    3.395 closest distance to " O   HOH Z  40 " =    2.107
peak=    3.391 closest distance to " CG2 VAL A 174 " =    1.342
peak=    3.390 closest distance to " CA  GLY A 302 " =    2.071
peak=    3.390 closest distance to " NH1 ARG A  24 " =    1.057
peak=    3.387 closest distance to " O   HOH Z 250 " =    1.543
peak=    3.380 closest distance to " CB  GLN A 194 " =    1.059
peak=    3.379 closest distance to " N   GLY A 111 " =    1.309
peak=    3.378 closest distance to " OG ASER A 258 " =    1.167
peak=    3.373 closest distance to " OD1 ASP A 238 " =    0.991
peak=    3.372 closest distance to " OG  SER A  28 " =    1.644
peak=    3.366 closest distance to " O   HOH Z 272 " =    2.213
peak=    3.361 closest distance to " CH2 TRP A 150 " =    1.153
peak=    3.359 closest distance to " CA  ALA A  19 " =    0.987
peak=    3.356 closest distance to " O   HOH Z 431 " =    1.843
peak=    3.353 closest distance to " O   HOH Z 284 " =    1.478
peak=    3.352 closest distance to " CG2 THR A 178 " =    1.881
peak=    3.339 closest distance to " N   GLU A  53 " =    1.718
peak=    3.337 closest distance to " CD1 TRP A 274 " =    1.244
peak=    3.335 closest distance to " CG2 THR A  31 " =    1.165
peak=    3.328 closest distance to " O   HOH Z 133 " =    2.028
peak=    3.322 closest distance to " CZ  TYR A  68 " =    0.808
peak=    3.321 closest distance to " O   HOH Z  44 " =    2.147
peak=    3.314 closest distance to " O   HOH Z  43 " =    2.419
peak=    3.304 closest distance to " O   HOH Z  24 " =    1.801
peak=    3.302 closest distance to " C   ALA A  71 " =    1.128
peak=    3.295 closest distance to " CD2 LEU A 101 " =    1.892
peak=    3.294 closest distance to " O   HOH Z 432 " =    1.290
peak=    3.294 closest distance to " O   HOH Z 344 " =    2.205
peak=    3.292 closest distance to " N   LEU A 300 " =    1.058
peak=    3.292 closest distance to " O   HOH Z 102 " =    1.312
peak=    3.290 closest distance to " CA  ALA A  43 " =    1.716
peak=    3.289 closest distance to " O   HOH Z 272 " =    1.653
peak=    3.288 closest distance to " O   HOH Z 131 " =    0.968
peak=    3.288 closest distance to " O   HOH Z 185 " =    2.255
peak=    3.283 closest distance to " OD1 ASN A 301 " =    1.035
peak=    3.282 closest distance to " CB  ALA A 114 " =    0.812
peak=    3.280 closest distance to " N   PHE A  59 " =    1.096
peak=    3.280 closest distance to " O   HOH Z 299 " =    1.757
peak=    3.275 closest distance to " CA  ALA A 100 " =    1.074
peak=    3.275 closest distance to " O   HOH Z 368 " =    1.544
peak=    3.274 closest distance to " O   HOH Z 368 " =    2.777
peak=    3.274 closest distance to " O   HOH Z 145 " =    1.650
peak=    3.272 closest distance to " CA  PRO A 213 " =    0.906
peak=    3.271 closest distance to " SG ACYS A 201 " =    1.085
peak=    3.270 closest distance to " CA  ALA A  64 " =    1.067
peak=    3.268 closest distance to " O   HOH Z 339 " =    1.355
peak=    3.264 closest distance to " O   HOH Z 345 " =    3.456
peak=    3.264 closest distance to " CA  LEU A   5 " =    0.937
peak=    3.264 closest distance to " O   HOH Z  50 " =    1.678
peak=    3.258 closest distance to " CB  ASN A 187 " =    1.280
peak=    3.257 closest distance to " N   LYS A 193 " =    0.898
peak=    3.256 closest distance to " O   HOH Z 266 " =    2.170
peak=    3.256 closest distance to " O   HOH Z 276 " =    1.647
peak=    3.252 closest distance to " OD1 ASN A  69 " =    0.989
peak=    3.248 closest distance to " O   HOH Z  45 " =    1.203
peak=    3.246 closest distance to " C   GLY A  80 " =    1.198
peak=    3.245 closest distance to " OH  TYR A  15 " =    0.787
peak=    3.243 closest distance to " CG1AVAL A  41 " =    0.798
peak=    3.237 closest distance to " O   SER A 164 " =    1.588
peak=    3.236 closest distance to " CZ2 TRP A 179 " =    1.680
peak=    3.235 closest distance to " N   ASN A 224 " =    1.355
peak=    3.234 closest distance to " O   HOH Z 189 " =    3.078
peak=    3.233 closest distance to " N   SER A 164 " =    0.835
peak=    3.229 closest distance to " O   PRO A 198 " =    1.604
peak=    3.226 closest distance to " O   HOH Z 320 " =    1.587
peak=    3.226 closest distance to " CB  PRO A  90 " =    1.425
peak=    3.225 closest distance to " O   HOH Z 423 " =    2.254
peak=    3.220 closest distance to " ND2 ASN A  45 " =    1.275
peak=    3.218 closest distance to " OD1 ASP A 298 " =    0.863
peak=    3.216 closest distance to " O   ASP A  65 " =    0.931
peak=    3.212 closest distance to " O   HOH Z 400 " =    2.042
peak=    3.208 closest distance to " CD1 TRP A 266 " =    1.072
peak=    3.207 closest distance to " O   HOH Z 258 " =    1.873
peak=    3.200 closest distance to " O   HOH Z  52 " =    1.248
peak=    3.199 closest distance to " O   HOH Z 219 " =    4.864
peak=    3.195 closest distance to " O   HOH Z  33 " =    1.653
peak=    3.195 closest distance to " O   HOH Z 117 " =    1.140
peak=    3.193 closest distance to " CG2 VAL A 197 " =    1.245
peak=    3.192 closest distance to " O   HOH Z 248 " =    1.394
peak=    3.192 closest distance to " O   HOH Z 143 " =    1.379
peak=    3.185 closest distance to " CD1 ILE A  49 " =    0.972
peak=    3.183 closest distance to " O   HOH Z   1 " =    3.150
peak=    3.180 closest distance to " O   HOH Z 331 " =    1.338
peak=    3.171 closest distance to " O   HOH Z 194 " =    2.001
peak=    3.167 closest distance to " O   HOH Z 109 " =    1.675
peak=    3.165 closest distance to " C   VAL A 265 " =    1.204
peak=    3.165 closest distance to " CA  GLU A 277 " =    1.072
peak=    3.164 closest distance to " CA  ALA A 165 " =    1.552
peak=    3.155 closest distance to " O   HOH Z 425 " =    3.498
peak=    3.152 closest distance to " O   HOH Z 277 " =    1.819
peak=    3.148 closest distance to " N   SER A   3 " =    0.946
peak=    3.147 closest distance to " OG ASER A 134 " =    1.329
peak=    3.141 closest distance to " CZ3 TRP A 150 " =    1.095
peak=    3.138 closest distance to " O   ALA A  10 " =    1.692
peak=    3.138 closest distance to " O   TRP A 177 " =    1.450
peak=    3.121 closest distance to " O   HOH Z  25 " =    2.117
peak=    3.112 closest distance to " CB  ALA A 137 " =    0.994
peak=    3.104 closest distance to " N   LYS A 289 " =    0.814
peak=    3.101 closest distance to " CA  ALA A 248 " =    1.470
peak=    3.093 closest distance to " CD  PRO A 243 " =    1.442
peak=    3.088 closest distance to " O   ALA A  51 " =    1.062
peak=    3.087 closest distance to " CA  LYS A 117 " =    1.378
peak=    3.087 closest distance to " O   TRP A  70 " =    0.832
peak=    3.084 closest distance to " CD  ARG A  36 " =    0.884
peak=    3.076 closest distance to " CA  ARG A 138 " =    0.852
peak=    3.075 closest distance to " O   HOH Z 316 " =    2.411
peak=    3.067 closest distance to " CB  ALA A 160 " =    0.875
peak=    3.043 closest distance to " CE1 TYR A 116 " =    1.032
peak=    3.027 closest distance to " CE2 PHE A 155 " =    2.394
peak=    3.023 closest distance to " OG  SER A  26 " =    1.815
peak=    3.021 closest distance to " O   HOH Z 128 " =    1.763

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 220         
Filter by distance & map next to the model:
   mapped sites are within: 0.261 - 5.767
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 215 from: 220
   mapped sites are within: 0.703 - 5.767

peak=   -5.425 closest distance to " CA  ALA A 114 " =    0.984
peak=   -5.193 closest distance to " C   TYR A  30 " =    0.742
peak=   -4.790 closest distance to " O   HOH Z 159 " =    1.577
peak=   -4.731 closest distance to " C   VAL A 121 " =    1.099
peak=   -4.631 closest distance to " CA  SER A 164 " =    1.283
peak=   -4.614 closest distance to " OG  SER A  32 " =    1.051
peak=   -4.488 closest distance to " N   ARG A 275 " =    0.961
peak=   -4.466 closest distance to " CA  GLN A  58 " =    1.003
peak=   -4.357 closest distance to " CB  SER A  26 " =    0.919
peak=   -4.353 closest distance to " CG2 VAL A 230 " =    0.905
peak=   -4.347 closest distance to " O   HOH Z 337 " =    4.433
peak=   -4.303 closest distance to " NH2 ARG A  36 " =    0.859
peak=   -4.255 closest distance to " O   HOH Z 309 " =    1.018
peak=   -4.220 closest distance to " CA  SER A  62 " =    1.067
peak=   -4.197 closest distance to " O   TRP A 150 " =    1.165
peak=   -4.187 closest distance to " C   ALA A 299 " =    0.937
peak=   -4.175 closest distance to " O   HOH Z 196 " =    1.878
peak=   -4.129 closest distance to " N   VAL A  67 " =    1.014
peak=   -4.119 closest distance to " CG  ASN A 284 " =    1.966
peak=   -4.084 closest distance to " N   GLY A  75 " =    1.243
peak=   -4.064 closest distance to " OE2 GLU A  37 " =    0.853
peak=   -4.044 closest distance to " O   HOH Z  52 " =    1.664
peak=   -4.016 closest distance to " NE2 GLN A  88 " =    0.794
peak=   -4.011 closest distance to " NH2 ARG A  66 " =    1.522
peak=   -4.004 closest distance to " ND1 HIS A  81 " =    0.985
peak=   -3.980 closest distance to " OG  SER A 206 " =    1.403
peak=   -3.969 closest distance to " CG1 VAL A 296 " =    0.985
peak=   -3.962 closest distance to " O   TYR A  30 " =    0.918
peak=   -3.942 closest distance to " C   GLY A  91 " =    1.569
peak=   -3.930 closest distance to " O   HOH Z 146 " =    1.241
peak=   -3.926 closest distance to " O   HOH Z 423 " =    3.184
peak=   -3.916 closest distance to " CD  GLU A 236 " =    1.126
peak=   -3.913 closest distance to " O   SER A  62 " =    1.547
peak=   -3.884 closest distance to " CB  SER A  62 " =    2.105
peak=   -3.873 closest distance to " SG  CYS A 254 " =    3.191
peak=   -3.850 closest distance to " CB  ALA A 100 " =    1.931
peak=   -3.828 closest distance to " O   HOH Z 380 " =    4.234
peak=   -3.825 closest distance to " O   THR A  29 " =    0.806
peak=   -3.808 closest distance to " O   HOH Z 422 " =    2.211
peak=   -3.804 closest distance to " O   GLN A  58 " =    1.034
peak=   -3.803 closest distance to " O   HOH Z 151 " =    1.205
peak=   -3.790 closest distance to " N   VAL A  72 " =    0.926
peak=   -3.785 closest distance to " OG  SER A  63 " =    1.187
peak=   -3.773 closest distance to " C   ASN A 187 " =    1.890
peak=   -3.741 closest distance to " OG ASER A 258 " =    1.001
peak=   -3.718 closest distance to " O   HOH Z 221 " =    1.093
peak=   -3.703 closest distance to " C   ALA A 158 " =    1.027
peak=   -3.698 closest distance to " CD2 LEU A 237 " =    2.434
peak=   -3.692 closest distance to " OG1 THR A  82 " =    1.219
peak=   -3.691 closest distance to " OD2 ASP A 171 " =    1.825
peak=   -3.689 closest distance to " O   HOH Z 316 " =    1.888
peak=   -3.684 closest distance to " OG1 THR A 294 " =    2.923
peak=   -3.675 closest distance to " O   HOH Z 166 " =    1.761
peak=   -3.671 closest distance to " CD1 PHE A  59 " =    1.699
peak=   -3.660 closest distance to " CB  GLN A  73 " =    0.794
peak=   -3.642 closest distance to " O   GLY A  80 " =    1.065
peak=   -3.641 closest distance to " O   HOH Z 335 " =    0.938
peak=   -3.638 closest distance to " O   HOH Z 250 " =    1.211
peak=   -3.616 closest distance to " OG ASER A 134 " =    0.952
peak=   -3.612 closest distance to " O   HOH Z  69 " =    0.733
peak=   -3.598 closest distance to " C   THR A 264 " =    1.421
peak=   -3.597 closest distance to " CG2 VAL A 296 " =    2.292
peak=   -3.591 closest distance to " N   PHE A  59 " =    1.030
peak=   -3.587 closest distance to " N   VAL A  67 " =    1.050
peak=   -3.569 closest distance to " O   HOH Z 314 " =    2.796
peak=   -3.567 closest distance to " O   HOH Z 137 " =    0.886
peak=   -3.565 closest distance to " O   PRO A  54 " =    1.425
peak=   -3.555 closest distance to " O   ALA A   1 " =    2.145
peak=   -3.554 closest distance to " C   ASN A  60 " =    1.022
peak=   -3.549 closest distance to " O   HOH Z 208 " =    0.853
peak=   -3.531 closest distance to " NE1 TRP A  85 " =    1.120
peak=   -3.525 closest distance to " CG2 THR A  18 " =    2.764
peak=   -3.524 closest distance to " OE1 GLN A  88 " =    2.404
peak=   -3.523 closest distance to " O   ARG A 138 " =    1.732
peak=   -3.516 closest distance to " C   PHE A  16 " =    1.891
peak=   -3.515 closest distance to " CD1 LEU A   5 " =    1.205
peak=   -3.514 closest distance to " CG  PRO A 243 " =    1.518
peak=   -3.509 closest distance to " O   LYS A 289 " =    0.898
peak=   -3.509 closest distance to " OH  TYR A  30 " =    1.163
peak=   -3.506 closest distance to " CD2 PHE A  61 " =    1.725
peak=   -3.495 closest distance to " O   HOH Z 222 " =    1.213
peak=   -3.494 closest distance to " CD  GLU A   2 " =    1.553
peak=   -3.492 closest distance to " OD1 ASP A 298 " =    0.787
peak=   -3.489 closest distance to " O   PHE A  38 " =    1.168
peak=   -3.488 closest distance to " N   ASP A  27 " =    1.887
peak=   -3.486 closest distance to " OG  SER A  26 " =    2.065
peak=   -3.485 closest distance to " CA  SER A 276 " =    1.255
peak=   -3.478 closest distance to " O   HOH Z 403 " =    1.709
peak=   -3.473 closest distance to " O   HOH Z 212 " =    2.214
peak=   -3.458 closest distance to " O   HOH Z  92 " =    1.240
peak=   -3.454 closest distance to " O   HOH Z  46 " =    0.760
peak=   -3.443 closest distance to " CG  TYR A 169 " =    2.015
peak=   -3.435 closest distance to " CD1 TRP A 179 " =    0.954
peak=   -3.432 closest distance to " O   GLN A  88 " =    0.907
peak=   -3.432 closest distance to " O   HOH Z 274 " =    2.481
peak=   -3.432 closest distance to " O   HOH Z 150 " =    2.576
peak=   -3.431 closest distance to " O   HOH Z 134 " =    2.061
peak=   -3.430 closest distance to " OXT GLY A 302 " =    2.913
peak=   -3.430 closest distance to " NE2 GLN A  55 " =    2.259
peak=   -3.425 closest distance to " CB  ALA A  64 " =    2.111
peak=   -3.425 closest distance to " O   LYS A 289 " =    3.073
peak=   -3.425 closest distance to " OG  SER A 276 " =    1.130
peak=   -3.423 closest distance to " NE2 GLN A 223 " =    1.487
peak=   -3.421 closest distance to " O   ALA A  34 " =    1.904
peak=   -3.416 closest distance to " O   HOH Z 374 " =    1.518
peak=   -3.415 closest distance to " CB  SER A 206 " =    1.642
peak=   -3.412 closest distance to " O   HOH Z 424 " =    1.565
peak=   -3.404 closest distance to " CB  TRP A 150 " =    1.734
peak=   -3.400 closest distance to " CD1 LEU A  96 " =    1.953
peak=   -3.398 closest distance to " CD1 TRP A 266 " =    1.028
peak=   -3.395 closest distance to " O   SER A   3 " =    0.921
peak=   -3.395 closest distance to " O   HOH Z 119 " =    5.767
peak=   -3.392 closest distance to " CG1AVAL A 121 " =    1.053
peak=   -3.390 closest distance to " NZ  LYS A 289 " =    2.921
peak=   -3.386 closest distance to " CD1 ILE A 263 " =    2.389
peak=   -3.382 closest distance to " CD1 LEU A  25 " =    2.673
peak=   -3.371 closest distance to " CA  ASP A 272 " =    1.587
peak=   -3.370 closest distance to " OE1 GLU A  37 " =    0.703
peak=   -3.370 closest distance to " CB  ALA A 291 " =    2.423
peak=   -3.368 closest distance to " CG2 THR A   4 " =    1.958
peak=   -3.360 closest distance to " OD1 ASP A 107 " =    1.431
peak=   -3.359 closest distance to " O   ALA A 161 " =    1.392
peak=   -3.356 closest distance to " O   THR A   4 " =    1.334
peak=   -3.345 closest distance to " N   ASP A  65 " =    0.989
peak=   -3.342 closest distance to " CG AARG A 102 " =    1.993
peak=   -3.338 closest distance to " N   LEU A  25 " =    1.238
peak=   -3.332 closest distance to " ND2 ASN A  69 " =    1.351
peak=   -3.330 closest distance to " NH2 ARG A  66 " =    2.511
peak=   -3.324 closest distance to " O   HOH Z 388 " =    1.494
peak=   -3.323 closest distance to " CD2 HIS A 115 " =    1.019
peak=   -3.323 closest distance to " CG2 THR A 182 " =    2.284
peak=   -3.323 closest distance to " N   LYS A 289 " =    0.967
peak=   -3.322 closest distance to " O   HOH Z 142 " =    2.599
peak=   -3.318 closest distance to " OG BSER A  99 " =    1.495
peak=   -3.316 closest distance to " CG2BVAL A  41 " =    2.501
peak=   -3.312 closest distance to " CB  THR A 157 " =    2.328
peak=   -3.305 closest distance to " O   HOH Z 427 " =    0.757
peak=   -3.303 closest distance to " O   HOH Z 141 " =    0.954
peak=   -3.300 closest distance to " CB  ARG A  66 " =    1.394
peak=   -3.300 closest distance to " CD2 TYR A 293 " =    1.755
peak=   -3.297 closest distance to " SG  CYS A 168 " =    1.287
peak=   -3.290 closest distance to " OD1 ASP A 231 " =    0.922
peak=   -3.286 closest distance to " O   HOH Z 124 " =    4.022
peak=   -3.286 closest distance to " O   HOH Z 410 " =    2.638
peak=   -3.283 closest distance to " OE1 GLN A 183 " =    1.046
peak=   -3.283 closest distance to " O   HOH Z 295 " =    0.764
peak=   -3.282 closest distance to " O   HOH Z 352 " =    1.559
peak=   -3.279 closest distance to " CE3 TRP A  85 " =    2.350
peak=   -3.278 closest distance to " O   ASP A 270 " =    1.652
peak=   -3.277 closest distance to " O   ARG A  56 " =    1.028
peak=   -3.275 closest distance to " O   HOH Z 193 " =    1.129
peak=   -3.275 closest distance to " N   GLN A  58 " =    1.161
peak=   -3.271 closest distance to " O   HOH Z 158 " =    1.894
peak=   -3.263 closest distance to " CG2 THR A 251 " =    1.536
peak=   -3.261 closest distance to " C   LEU A 101 " =    0.881
peak=   -3.259 closest distance to " O   GLY A 211 " =    1.604
peak=   -3.257 closest distance to " CA  ALA A   1 " =    1.031
peak=   -3.257 closest distance to " C   SER A  28 " =    0.973
peak=   -3.254 closest distance to " O   GLY A  35 " =    1.224
peak=   -3.253 closest distance to " CD1 TYR A 247 " =    2.648
peak=   -3.252 closest distance to " O   HOH Z 198 " =    1.201
peak=   -3.251 closest distance to " CG  ASP A 162 " =    1.562
peak=   -3.249 closest distance to " CZ3 TRP A  70 " =    1.462
peak=   -3.244 closest distance to " CA  VAL A 121 " =    0.922
peak=   -3.240 closest distance to " OD1 ASN A 110 " =    0.853
peak=   -3.239 closest distance to " O   GLN A  11 " =    0.921
peak=   -3.230 closest distance to " C   VAL A 265 " =    0.982
peak=   -3.230 closest distance to " CZ  PHE A  59 " =    1.462
peak=   -3.229 closest distance to " O   HOH Z 266 " =    4.458
peak=   -3.227 closest distance to " CG2 ILE A  49 " =    2.623
peak=   -3.223 closest distance to " CA  GLY A  98 " =    1.683
peak=   -3.222 closest distance to " O   HOH Z 263 " =    3.230
peak=   -3.217 closest distance to " NH2AARG A 275 " =    4.555
peak=   -3.216 closest distance to " N   GLN A  73 " =    1.563
peak=   -3.212 closest distance to " CE2 PHE A  59 " =    2.518
peak=   -3.210 closest distance to " O   HOH Z  55 " =    2.866
peak=   -3.204 closest distance to " CG  PHE A 130 " =    1.750
peak=   -3.194 closest distance to " N   GLN A  55 " =    1.704
peak=   -3.191 closest distance to " OG1 THR A 157 " =    1.475
peak=   -3.190 closest distance to " O   HOH Z 159 " =    1.230
peak=   -3.189 closest distance to " O   HOH Z 342 " =    1.986
peak=   -3.188 closest distance to " OG  SER A 273 " =    1.902
peak=   -3.188 closest distance to " NH2 ARG A  79 " =    1.363
peak=   -3.186 closest distance to " O   HOH Z  53 " =    1.938
peak=   -3.180 closest distance to " O   HOH Z 208 " =    0.706
peak=   -3.175 closest distance to " NE2 GLN A  73 " =    1.467
peak=   -3.170 closest distance to " SD  MET A 188 " =    1.104
peak=   -3.169 closest distance to " CB  LYS A 166 " =    2.688
peak=   -3.168 closest distance to " O   HOH Z 394 " =    5.679
peak=   -3.164 closest distance to " O   LYS A  76 " =    1.014
peak=   -3.164 closest distance to " O   TYR A 116 " =    0.856
peak=   -3.160 closest distance to " CE2 PHE A 218 " =    2.034
peak=   -3.156 closest distance to " O   HOH Z 252 " =    1.154
peak=   -3.153 closest distance to " O   GLY A 267 " =    2.016
peak=   -3.148 closest distance to " CG  ASN A 173 " =    1.777
peak=   -3.148 closest distance to " CD2 LEU A 261 " =    2.263
peak=   -3.147 closest distance to " CB  GLN A 122 " =    1.255
peak=   -3.137 closest distance to " CZ  ARG A  66 " =    1.160
peak=   -3.133 closest distance to " OD2 ASP A 132 " =    1.769
peak=   -3.114 closest distance to " CA  LYS A 117 " =    1.053
peak=   -3.109 closest distance to " O   HOH Z 396 " =    1.789
peak=   -3.108 closest distance to " CA  VAL A 153 " =    1.590
peak=   -3.103 closest distance to " OD2 ASP A 298 " =    2.234
peak=   -3.093 closest distance to " OD1 ASN A  39 " =    2.145
peak=   -3.089 closest distance to " O   PRO A 198 " =    1.313
peak=   -3.085 closest distance to " CE  MET A 105 " =    2.246
peak=   -3.082 closest distance to " SG  CYS A 254 " =    2.757
peak=   -3.075 closest distance to " O   ASN A  60 " =    1.146
peak=   -3.070 closest distance to " CG  ARG A 138 " =    1.009
peak=   -3.069 closest distance to " O   HOH Z 139 " =    3.632
peak=   -3.055 closest distance to " C   THR A 279 " =    1.196
peak=   -3.054 closest distance to " CB  LYS A  76 " =    2.007
peak=   -3.050 closest distance to " O   HOH Z 298 " =    3.805
peak=   -3.043 closest distance to " O   LEU A 255 " =    1.551
peak=   -3.039 closest distance to " NH1BARG A 145 " =    1.433

================= 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    :  0.5205 0.5156   6.315166e+00   6.305543e+00
   1_bss:  0.5142 0.5068   6.312571e+00   6.302297e+00
   1_xyz:  0.4628 0.4811   6.264746e+00   6.282829e+00
   1_adp:  0.4289 0.4818   6.092917e+00   6.151667e+00
   1_occ:  0.4286 0.4817   6.092196e+00   6.151894e+00
   2_bss:  0.4275 0.4803   6.093449e+00   6.151586e+00
   2_xyz:  0.3788 0.4472   6.152887e+00   6.244442e+00
   2_adp:  0.3693 0.4417   6.141536e+00   6.237153e+00
   2_occ:  0.3693 0.4420   6.141120e+00   6.237000e+00
   3_bss:  0.3671 0.4389   6.139885e+00   6.235999e+00
   3_xyz:  0.3313 0.4044   6.069612e+00   6.183701e+00
   3_adp:  0.3036 0.3970   6.033329e+00   6.176682e+00
   3_occ:  0.3034 0.3963   6.032702e+00   6.176011e+00
   4_bss:  0.3029 0.3946   6.029178e+00   6.173616e+00
   4_xyz:  0.2497 0.3358   5.857999e+00   6.051224e+00
   4_adp:  0.2275 0.3025   5.776492e+00   5.980144e+00
   4_occ:  0.2273 0.3020   5.775361e+00   5.978697e+00
   5_bss:  0.2276 0.3017   5.776108e+00   5.977641e+00
   5_xyz:  0.1945 0.2618   5.640216e+00   5.853682e+00
   5_adp:  0.1800 0.2395   5.562620e+00   5.770546e+00
   5_occ:  0.1798 0.2392   5.562096e+00   5.769889e+00
   5_bss:  0.1802 0.2398   5.563215e+00   5.770783e+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:  0.383  50.000   5.188  10.115   7.073   0.000   0.000   0.000
   1_xyz:  0.383  50.000   5.188  10.115   7.073   0.000   0.000   0.000
   1_adp:  0.383  50.000   5.188  10.115   7.073   0.000   0.000   0.000
   1_occ:  0.383  50.000   5.188  10.115   7.073   0.000   0.000   0.000
   2_bss:  0.343  50.000   2.259   5.883   4.278   0.000   0.000   0.000
   2_xyz:  0.343  50.000   2.259   5.883   4.278   0.000   0.000   0.000
   2_adp:  0.343  50.000   2.259   5.883   4.278   0.000   0.000   0.000
   2_occ:  0.343  50.000   2.259   5.883   4.278   0.000   0.000   0.000
   3_bss:  0.325  50.000   0.371   3.046   1.575   0.000   0.000   0.000
   3_xyz:  0.325  50.000   0.371   3.046   1.575   0.000   0.000   0.000
   3_adp:  0.325  50.000   0.371   3.046   1.575   0.000   0.000   0.000
   3_occ:  0.325  50.000   0.371   3.046   1.575   0.000   0.000   0.000
   4_bss:  0.321  50.000   0.031   2.478   1.107   0.000   0.000   0.000
   4_xyz:  0.321  50.000   0.031   2.478   1.107   0.000   0.000   0.000
   4_adp:  0.321  50.000   0.031   2.478   1.107   0.000   0.000   0.000
   4_occ:  0.321  50.000   0.031   2.478   1.107   0.000   0.000   0.000
   5_bss:  0.327  49.873  -0.262   1.534   0.480   0.000   0.000   0.000
   5_xyz:  0.327  49.873  -0.262   1.534   0.480   0.000   0.000   0.000
   5_adp:  0.327  49.873  -0.262   1.534   0.480   0.000   0.000   0.000
   5_occ:  0.327  49.873  -0.262   1.534   0.480   0.000   0.000   0.000
   5_bss:  0.329  48.629  -0.964   0.907   0.031   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  68.558 0.2821  0.3382    87202.803
   1_bss:  68.112 0.2867  0.4188    85292.536
   1_xyz:  64.065 0.3382  0.4829    75323.657
   1_adp:  63.297 0.3479  0.5674    74241.680
   1_occ:  63.293 0.3479  0.5656    74157.519
   2_bss:  63.143 0.3498  0.5168    73909.222
   2_xyz:  54.797 0.4580  0.6929    61895.923
   2_adp:  52.928 0.4824  0.7708    59855.443
   2_occ:  52.911 0.4826  0.7705    59811.744
   3_bss:  52.639 0.4858  0.7137    59187.371
   3_xyz:  45.978 0.5694  0.8218    47790.927
   3_adp:  45.120 0.5799  0.8123    46490.169
   3_occ:  45.072 0.5805  0.8127    46397.166
   4_bss:  44.869 0.5826  0.8018    45754.715
   4_xyz:  36.411 0.6828  0.9242    30629.651
   4_adp:  31.982 0.7347  0.9478    25130.389
   4_occ:  31.923 0.7353  0.9480    25023.249
   5_bss:  31.858 0.7361  0.9287    24949.107
   5_xyz:  26.721 0.7922  0.9704    18009.926
   5_adp:  23.660 0.8251  0.9779    14994.391
   5_occ:  23.651 0.8252  0.9779    14993.287
   5_bss:  23.618 0.8255  0.9578    14969.341
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.087   5.3434e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.087   5.3434e+01
   1_xyz:   1.903  0.015  0.112 18.615  0.008  4.106   1.7608e-01
   1_adp:   1.903  0.015  0.112 18.615  0.008  4.106   1.7608e-01
   1_occ:   1.903  0.015  0.112 18.615  0.008  4.106   1.7608e-01
   2_bss:   1.903  0.015  0.112 18.615  0.008  4.106   1.7608e-01
   2_xyz:   1.502  0.011  0.093 18.293  0.006  4.104   1.4287e-01
   2_adp:   1.502  0.011  0.093 18.293  0.006  4.104   1.4287e-01
   2_occ:   1.502  0.011  0.093 18.293  0.006  4.104   1.4287e-01
   3_bss:   1.502  0.011  0.093 18.293  0.006  4.104   1.4287e-01
   3_xyz:   1.153  0.008  0.082 16.505  0.004  4.107   8.3099e-02
   3_adp:   1.153  0.008  0.082 16.505  0.004  4.107   8.3099e-02
   3_occ:   1.153  0.008  0.082 16.505  0.004  4.107   8.3099e-02
   4_bss:   1.153  0.008  0.082 16.505  0.004  4.107   8.3099e-02
   4_xyz:   1.293  0.010  0.092 16.187  0.005  4.122   1.0002e-01
   4_adp:   1.293  0.010  0.092 16.187  0.005  4.122   1.0002e-01
   4_occ:   1.293  0.010  0.092 16.187  0.005  4.122   1.0002e-01
   5_bss:   1.293  0.010  0.092 16.187  0.005  4.122   1.0002e-01
   5_xyz:   1.004  0.006  0.065 15.405  0.003  4.116   6.2287e-02
   5_adp:   1.004  0.006  0.065 15.405  0.003  4.116   6.2287e-02
   5_occ:   1.004  0.006  0.065 15.405  0.003  4.116   6.2287e-02
   5_bss:   1.004  0.006  0.065 15.405  0.003  4.116   6.2287e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.542   6.9198e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.542   6.9198e+00
   1_xyz:  16.226  0.177  0.552 89.950  0.050  2.070   1.1238e-01
   1_adp:  16.226  0.177  0.552 89.950  0.050  2.070   1.1238e-01
   1_occ:  16.226  0.177  0.552 89.950  0.050  2.070   1.1238e-01
   2_bss:  16.226  0.177  0.552 89.950  0.050  2.070   1.1238e-01
   2_xyz:   9.296  0.113  0.267 88.494  0.071  1.944   8.1914e-02
   2_adp:   9.296  0.113  0.267 88.494  0.071  1.944   8.1914e-02
   2_occ:   9.296  0.113  0.267 88.494  0.071  1.944   8.1914e-02
   3_bss:   9.296  0.113  0.267 88.494  0.071  1.944   8.1914e-02
   3_xyz:   6.948  0.080  0.263 83.518  0.023  2.169   7.8594e-02
   3_adp:   6.948  0.080  0.263 83.518  0.023  2.169   7.8594e-02
   3_occ:   6.948  0.080  0.263 83.518  0.023  2.169   7.8594e-02
   4_bss:   6.948  0.080  0.263 83.518  0.023  2.169   7.8594e-02
   4_xyz:   7.741  0.055  0.308 88.406  0.040  2.123   7.8398e-02
   4_adp:   7.741  0.055  0.308 88.406  0.040  2.123   7.8398e-02
   4_occ:   7.741  0.055  0.308 88.406  0.040  2.123   7.8398e-02
   5_bss:   7.741  0.055  0.308 88.406  0.040  2.123   7.8398e-02
   5_xyz:   7.849  0.052  0.229 88.205  0.035  2.218   3.8877e-02
   5_adp:   7.849  0.052  0.229 88.205  0.035  2.218   3.8877e-02
   5_occ:   7.849  0.052  0.229 88.205  0.035  2.218   3.8877e-02
   5_bss:   7.849  0.052  0.229 88.205  0.035  2.218   3.8877e-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: 107.58   0.00  17.64  91.49   0.00  16.25 107.58   0.00  25.19
   1_occ: 107.58   0.00  17.64  91.49   0.00  16.25 107.58   0.00  25.19
   2_bss: 107.58   0.00  17.64  91.49   0.00  16.25 107.58   0.00  25.19
   2_xyz: 107.58   0.00  17.64  91.49   0.00  16.25 107.58   0.00  25.19
   2_adp: 272.53   0.00  18.37 272.53   0.00  16.87 105.47   0.00  26.51
   2_occ: 272.53   0.00  18.37 272.53   0.00  16.87 105.47   0.00  26.51
   3_bss: 272.53   0.00  18.37 272.53   0.00  16.87 105.47   0.00  26.51
   3_xyz: 272.53   0.00  18.37 272.53   0.00  16.87 105.47   0.00  26.51
   3_adp: 172.53   0.00  19.87 172.53   0.00  17.07 108.83   0.00  35.07
   3_occ: 172.53   0.00  19.87 172.53   0.00  17.07 108.83   0.00  35.07
   4_bss: 172.53   0.00  19.87 172.53   0.00  17.07 108.83   0.00  35.07
   4_xyz: 172.53   0.00  19.87 172.53   0.00  17.07 108.83   0.00  35.07
   4_adp: 107.48   0.00  18.86 107.27   0.00  14.65 107.48   1.81  41.81
   4_occ: 107.48   0.00  18.86 107.27   0.00  14.65 107.48   1.81  41.81
   5_bss: 107.48   0.00  18.86 107.27   0.00  14.65 107.48   1.81  41.81
   5_xyz: 107.48   0.00  18.86 107.27   0.00  14.65 107.48   1.81  41.81
   5_adp: 109.34   0.00  17.60 109.34   0.00  12.66 103.41   3.92  44.46
   5_occ: 109.34   0.00  17.60 109.34   0.00  12.66 103.41   3.92  44.46
   5_bss: 109.34   0.00  17.60 109.34   0.00  12.66 103.42   3.93  44.47
------------------------------------------------------------------------
 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:    1.457    0.033    0.424
   1_adp:    1.457    0.033    0.424
   1_occ:    1.457    0.033    0.424
   2_bss:    1.457    0.033    0.424
   2_xyz:    2.438    0.033    0.617
   2_adp:    2.438    0.033    0.617
   2_occ:    2.438    0.033    0.617
   3_bss:    2.438    0.033    0.617
   3_xyz:    1.864    0.061    0.698
   3_adp:    1.864    0.061    0.698
   3_occ:    1.864    0.061    0.698
   4_bss:    1.864    0.061    0.698
   4_xyz:    2.052    0.071    0.873
   4_adp:    2.052    0.071    0.873
   4_occ:    2.052    0.071    0.873
   5_bss:    2.052    0.071    0.873
   5_xyz:    2.055    0.075    0.951
   5_adp:    2.055    0.075    0.951
   5_occ:    2.055    0.075    0.951
   5_bss:    2.055    0.075    0.951
------------------------------------------------------------------------

CPU time actual refinement: 365.86


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_473/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_473/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_473/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_473/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_473/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 365.71 
  Macro-tasks:
    bulk solvent and scale       = 36.27  
    individual site refinement   = 163.82 
    weights calculation          = 33.43  
    collect and process          = 6.36   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 239.99 
  Micro-tasks:
    mask                            = 3.04   
    f_calc                          = 120.10 
    alpha_beta                      = 8.27   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 131.17 
    fmodel                         = 6.29   
    r_factors                      = 0.23   
    phase_errors                   = 9.30   
    foms                           = 0.28   
    TOTAL for micro-tasks          = 279.84 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.107 micro seconds
Total CPU time: 6.32 minutes
from_scatterers_fft:    656 calls, 119.75 s
gradients_fft:          600 calls, 117.59 s

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

# Date 2008-01-16 Time 01:40:08 PST -0800 (1200476408.94 s)
Start R-work = 0.5205, R-free = 0.5156 (no bulk solvent and anisotropic scale)
Final R-work = 0.1954, R-free = 0.2550 (no bulk solvent and anisotropic scale)

Start R-work = 0.5142, R-free = 0.5068
Final R-work = 0.1802, R-free = 0.2398