# Date 2008-01-16 Time 02:49:39 PST -0800 (1200480579.26 s)
#phil __OFF__

Command line arguments: "../988.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 10696
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 988

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.3037, 45.9914, 88.1178, 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: (71.3037, 45.9914, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2391 1.96405
Completeness in resolution range: 0.920276
Completeness with d_max=infinity: 0.917647

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2391
                             d_min =   1.9641

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 45.9914, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2391 1.96405
Completeness in resolution range: 0.920276
Completeness with d_max=infinity: 0.917647

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2395 -  4.2046 [2228/2254]  2005   223  10.0%
  bin  2:  4.2046 -  3.3490 [2161/2181]  1948   213   9.9%
  bin  3:  3.3490 -  2.9290 [2105/2124]  1891   214  10.2%
  bin  4:  2.9290 -  2.6628 [2093/2123]  1878   215  10.3%
  bin  5:  2.6628 -  2.4728 [2105/2124]  1900   205   9.7%
  bin  6:  2.4728 -  2.3275 [2076/2101]  1867   209  10.1%
  bin  7:  2.3275 -  2.2113 [2065/2093]  1855   210  10.2%
  bin  8:  2.2113 -  2.1153 [2053/2089]  1848   205  10.0%
  bin  9:  2.1153 -  2.0341 [2044/2094]  1848   196   9.6%
  bin 10:  2.0341 -  1.9641 [ 659/2103]   590    69  10.5%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_988/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:
        1.81 -     2.42: 35
        2.42 -     3.04: 2199
        3.04 -     3.66: 4671
        3.66 -     4.28: 8972
        4.28 -     4.90: 12249
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.941 3.040 x,y+1,z
  " O   HOH Z 324 " - " O   HOH Z 374 "  1.985 3.040 -x,y-1/2,-z+1/2
  " O   HOH Z 201 " - " O   HOH Z 349 "  2.016 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28121 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_988/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_988/model_refine_001.geo

CPU time processing inputs: 9.09


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.30375 45.9914 88.1178 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: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5113   r_free= 0.5034   ksol= 0.00   Bsol= 0.00   scale= 0.764    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.86 A                  |
| x-ray target function (ml) for work reflections: 6.311033                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2395 -  4.6905 0.99   1450  161 0.4360 0.4127      6.6624      6.6508|
|  2:  4.6905 -  3.7411 0.99   1390  154 0.4533 0.4421      6.8809      6.8556|
|  3:  3.7411 -  3.2736 0.99   1373  153 0.4803 0.4479      6.7025      6.6813|
|  4:  3.2736 -  2.9767 0.99   1363  154 0.5087 0.4963      6.5588       6.506|
|  5:  2.9767 -  2.7647 0.99   1350  147 0.5456 0.5385      6.3854      6.4147|
|  6:  2.7647 -  2.6026 0.99   1347  152 0.5447 0.5428      6.2875      6.2244|
|  7:  2.6026 -  2.4728 0.99   1349  149 0.5450 0.4759      6.2454      6.1766|
|  8:  2.4728 -  2.3656 0.98   1326  148 0.5609 0.5795      6.1852       6.172|
|  9:  2.3656 -  2.2748 0.98   1327  147 0.5399 0.5446      6.1403      6.2121|
| 10:  2.2748 -  2.1965 1.00   1333  155 0.5302 0.5538      6.0683      6.0697|
| 11:  2.1965 -  2.1280 0.98   1325  142 0.5203 0.5562      6.0389      6.0657|
| 12:  2.1280 -  2.0674 0.98   1318  141 0.5561 0.5376      5.9339      5.9382|
| 13:  2.0674 -  2.0131 0.84   1123  126 0.5519 0.5440      5.8917      5.8013|
| 14:  2.0131 -  1.9641 0.19    256   30 0.5584 0.4417      5.8773      5.8657|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2395 -  4.6905  1450   161  0.66  37.80   0.77     0.71      86291.42|
|  2:  4.6905 -  3.7411  1390   154  0.66  38.46   0.84     0.74     127019.26|
|  3:  3.7411 -  3.2736  1373   153  0.53  49.85   0.81     0.67     135236.46|
|  4:  3.2736 -  2.9767  1363   154  0.42  57.88   0.74     0.53     121625.47|
|  5:  2.9767 -  2.7647  1350   147  0.33  64.85   0.70     0.42      95373.54|
|  6:  2.7647 -  2.6026  1347   152  0.30  67.55   0.68     0.36      80971.34|
|  7:  2.6026 -  2.4728  1349   149  0.26  70.79   0.72     0.31      73881.21|
|  8:  2.4728 -  2.3656  1326   148  0.20  74.81   0.70     0.25      68506.02|
|  9:  2.3656 -  2.2748  1327   147  0.15  79.08   0.72     0.18      67197.33|
| 10:  2.2748 -  2.1965  1333   155  0.13  80.46   0.72     0.16      59603.47|
| 11:  2.1965 -  2.1280  1325   142  0.13  79.97   0.76     0.17      57111.57|
| 12:  2.1280 -  2.0674  1318   141  0.19  75.91   0.71     0.26      48515.76|
| 13:  2.0674 -  2.0131  1123   126  0.25  71.60   0.69     0.33      40457.33|
| 14:  2.0131 -  1.9641   256    30  0.37  62.51   0.71     0.41      29092.39|
|alpha:            min =        0.16 max =            0.74 mean =         0.40|
|beta:             min =    29092.39 max =       135236.46 mean =     81825.41|
|figures of merit: min =        0.00 max =            1.00 mean =         0.33|
|phase err.(work): min =        0.00 max =           90.00 mean =        64.86|
|phase err.(test): min =        0.00 max =           89.96 mean =        65.07|
|-----------------------------------------------------------------------------|

============================== 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 = 24.137165             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.239   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.042705              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.046   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       34 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      170 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      690 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1508 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2613 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3906 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5057 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6502 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7668 |
|-----------------------------------------------------------------------------|
|-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 |       53.998 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.089    4.900  1.196 |       1.984 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.001)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 12.001)------------------------------------------|
|    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: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5148   r_free= 0.5054   ksol= 0.00   Bsol= 0.00   scale= 0.736    |
|                                                                             |
| 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:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.311519                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5032   r_free= 0.4923   ksol= 0.33   Bsol= 7.25   scale= 0.962    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.49,8.33,10.21,0.00,0.00,0.00); trace/3= 8.68                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.86 A                  |
| x-ray target function (ml) for work reflections: 6.307775                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.484531             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.920   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.789483              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 76.132   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5032      final r-factor (work) = 0.4401          |
| start r-factor (free) = 0.4923      final r-factor (free) = 0.4643          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 115.4076 = 19.48 * 0.50 * 6.3034 + 1.00 * 53.9982                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 61.0780 = 19.48 * 0.50 * 6.2524 + 1.00 * 0.1658                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4401      final r-factor (work) = 0.4039          |
| start r-factor (free) = 0.4643      final r-factor (free) = 0.4665          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.2030 = 1.79 * 1.00 * 6.2524 + 1.00 * 0.0145                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.1233 = 1.79 * 1.00 * 6.2040 + 1.00 * 0.0212                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.001)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    79.99   16.94    None  None   None       |
|    all(noH): 2823   0      0.00    79.99   16.94    None  None   None       |
|    Sol.    : 438    0      0.00    77.67   24.52    None  None   None       |
|    Mac.    : 2385   0      0.00    79.99   15.55    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   7.999:  764   |   5:    39.993 -  47.992:  107        |
|      1:     7.999 -  15.997:  802   |   6:    47.992 -  55.991:   50        |
|      2:    15.997 -  23.996:  581   |   7:    55.991 -  63.989:   17        |
|      3:    23.996 -  31.995:  312   |   8:    63.989 -  71.988:    7        |
|      4:    31.995 -  39.993:  175   |   9:    71.988 -  79.987:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4039 r_free = 0.4665             target_work(ml) = 6.199         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4036 r_free = 0.4665             target_work(ml) = 6.198         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4036   r_free= 0.4665   ksol= 0.33   Bsol= 7.25   scale= 1.131    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.49,8.33,10.21,0.00,0.00,0.00); trace/3= 8.68                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.74 A                  |
| x-ray target function (ml) for work reflections: 6.198386                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4010   r_free= 0.4641   ksol= 0.35   Bsol= 46.63   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.79,4.10,5.70,0.00,0.00,0.00); trace/3= 4.53                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.74 A                  |
| x-ray target function (ml) for work reflections: 6.200536                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.962967              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.409  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.801056              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.382  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4010      final r-factor (work) = 0.3428          |
| start r-factor (free) = 0.4641      final r-factor (free) = 0.4156          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 31.0549 = 9.96 * 0.50 * 6.2008 + 1.00 * 0.1658                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.6953 = 9.96 * 0.50 * 6.1432 + 1.00 * 0.0929                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3428      final r-factor (work) = 0.3252          |
| start r-factor (free) = 0.4156      final r-factor (free) = 0.4005          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9423 = 0.80 * 1.00 * 6.1432 + 1.00 * 0.0212                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8760 = 0.80 * 1.00 * 6.0700 + 1.00 * 0.0136                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 35     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.001)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.27   16.46    None  None   None       |
|    all(noH): 2823   0      0.00    87.27   16.46    None  None   None       |
|    Sol.    : 438    0      0.00    87.27   29.85    None  None   None       |
|    Mac.    : 2385   0      0.00    68.51   14.00    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:     0.000 -   8.727:  914   |   5:    43.633 -  52.359:   69        |
|      1:     8.727 -  17.453:  861   |   6:    52.359 -  61.086:   32        |
|      2:    17.453 -  26.180:  511   |   7:    61.086 -  69.813:   11        |
|      3:    26.180 -  34.906:  286   |   8:    69.813 -  78.539:    5        |
|      4:    34.906 -  43.633:  133   |   9:    78.539 -  87.266:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3252 r_free = 0.4005             target_work(ml) = 6.057         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3248 r_free = 0.4005             target_work(ml) = 6.057         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3248   r_free= 0.4005   ksol= 0.35   Bsol= 46.63   scale= 1.071   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.79,4.10,5.70,0.00,0.00,0.00); trace/3= 4.53                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.057247                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3244   r_free= 0.3984   ksol= 0.34   Bsol= 54.75   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.90,1.97,3.71,0.00,0.00,0.00); trace/3= 2.52                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.058446                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.806276              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.945   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.551684              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 156.678  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3244      final r-factor (work) = 0.2533          |
| start r-factor (free) = 0.3984      final r-factor (free) = 0.3214          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.8189 = 8.81 * 0.50 * 6.0697 + 1.00 * 0.0929                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.4096 = 8.81 * 0.50 * 5.9739 + 1.00 * 0.1056                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2533      final r-factor (work) = 0.2262          |
| start r-factor (free) = 0.3214      final r-factor (free) = 0.2970          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3095 = 0.55 * 1.00 * 5.9739 + 1.00 * 0.0138                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2177 = 0.55 * 1.00 * 5.8070 + 1.00 * 0.0140                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.001)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    83.92   16.10    None  None   None       |
|    all(noH): 2823   0      0.00    83.92   16.10    None  None   None       |
|    Sol.    : 438    0      0.00    83.92   37.03    None  None   None       |
|    Mac.    : 2385   0      0.00    77.06   12.26    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.392:  974   |   5:    41.961 -  50.353:  113        |
|      1:     8.392 -  16.784:  937   |   6:    50.353 -  58.745:   52        |
|      2:    16.784 -  25.176:  379   |   7:    58.745 -  67.137:   25        |
|      3:    25.176 -  33.568:  188   |   8:    67.137 -  75.529:    8        |
|      4:    33.568 -  41.961:  140   |   9:    75.529 -  83.921:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2262 r_free = 0.2970             target_work(ml) = 5.769         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2260 r_free = 0.2968             target_work(ml) = 5.768         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2260   r_free= 0.2968   ksol= 0.34   Bsol= 54.75   scale= 1.049   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.90,1.97,3.71,0.00,0.00,0.00); trace/3= 2.52                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.767582                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2253   r_free= 0.2957   ksol= 0.32   Bsol= 57.55   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.40,0.28,2.00,0.00,0.00,0.00); trace/3= 0.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.768204                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.952088              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.246   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.339838              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 101.634  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2253      final r-factor (work) = 0.1878          |
| start r-factor (free) = 0.2957      final r-factor (free) = 0.2474          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.6841 = 2.95 * 0.50 * 5.8114 + 1.00 * 0.1061                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4631 = 2.95 * 0.50 * 5.6947 + 1.00 * 0.0575                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1878      final r-factor (work) = 0.1788          |
| start r-factor (free) = 0.2474      final r-factor (free) = 0.2383          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9486 = 0.34 * 1.00 * 5.6947 + 1.00 * 0.0133                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9182 = 0.34 * 1.00 * 5.5815 + 1.00 * 0.0214                               |
|-----------------------------------------------------------------------------|
| number of iterations = 12      |    number of function evaluations = 16     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.001)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    142.31  15.78    None  None   None       |
|    all(noH): 2823   0      0.00    142.31  15.78    None  None   None       |
|    Sol.    : 438    0      2.82    83.93   37.89    None  None   None       |
|    Mac.    : 2385   0      0.00    142.31  11.72    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  14.231: 1801   |   5:    71.157 -  85.388:    9        |
|      1:    14.231 -  28.463:  569   |   6:    85.388 -  99.619:    0        |
|      2:    28.463 -  42.694:  249   |   7:    99.619 - 113.851:    0        |
|      3:    42.694 -  56.925:  152   |   8:   113.851 - 128.082:    0        |
|      4:    56.925 -  71.157:   42   |   9:   128.082 - 142.314:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1788 r_free = 0.2383             target_work(ml) = 5.563         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1785 r_free = 0.2379             target_work(ml) = 5.562         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1785   r_free= 0.2379   ksol= 0.32   Bsol= 57.55   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.40,0.28,2.00,0.00,0.00,0.00); trace/3= 0.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.562428                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1786   r_free= 0.2373   ksol= 0.32   Bsol= 56.29   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.03,-0.37,1.70,-0.00,0.00,0.00); trace/3= 0.45                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.560517                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.899255              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 107.592  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.479434              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 101.006  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1786      final r-factor (work) = 0.1519          |
| start r-factor (free) = 0.2373      final r-factor (free) = 0.2058          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.1483 = 2.90 * 0.50 * 5.5813 + 1.00 * 0.0575                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.0277 = 2.90 * 0.50 * 5.4928 + 1.00 * 0.0651                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1519      final r-factor (work) = 0.1408          |
| start r-factor (free) = 0.2058      final r-factor (free) = 0.1947          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.1410 = 1.48 * 1.00 * 5.4928 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.9740 = 1.48 * 1.00 * 5.3802 + 1.00 * 0.0144                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.001)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.63   16.47    None  None   None       |
|    all(noH): 2823   0      0.00    93.63   16.47    None  None   None       |
|    Sol.    : 438    0      3.95    93.63   44.74    None  None   None       |
|    Mac.    : 2385   0      0.00    91.10   11.28    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.363: 1314   |   5:    46.817 -  56.180:  101        |
|      1:     9.363 -  18.727:  842   |   6:    56.180 -  65.544:   75        |
|      2:    18.727 -  28.090:  203   |   7:    65.544 -  74.907:   52        |
|      3:    28.090 -  37.453:  128   |   8:    74.907 -  84.270:   22        |
|      4:    37.453 -  46.817:   77   |   9:    84.270 -  93.634:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1408 r_free = 0.1947             target_work(ml) = 5.353         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1407 r_free = 0.1945             target_work(ml) = 5.353         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1407   r_free= 0.1945   ksol= 0.32   Bsol= 56.29   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.03,-0.37,1.70,-0.00,0.00,0.00); trace/3= 0.45                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.352655                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2395 -  4.6905 0.99   1450  161 0.0984 0.1374      5.4096      5.6207|
|  2:  4.6905 -  3.7411 0.99   1390  154 0.0957 0.1292      5.5396      5.7681|
|  3:  3.7411 -  3.2736 0.99   1373  153 0.1300 0.1827      5.6321      5.9438|
|  4:  3.2736 -  2.9767 0.99   1363  154 0.1589 0.2115      5.6571      5.8183|
|  5:  2.9767 -  2.7647 0.99   1350  147 0.1691 0.2231      5.5417       5.784|
|  6:  2.7647 -  2.6026 0.99   1347  152 0.1666 0.2484      5.4406      5.6822|
|  7:  2.6026 -  2.4728 0.99   1349  149 0.1630 0.1868      5.3779      5.4703|
|  8:  2.4728 -  2.3656 0.98   1326  148 0.1593 0.2315      5.3118      5.5823|
|  9:  2.3656 -  2.2748 0.98   1327  147 0.1597 0.2265      5.2706      5.5162|
| 10:  2.2748 -  2.1965 1.00   1333  155 0.1477 0.2105      5.1654      5.3893|
| 11:  2.1965 -  2.1280 0.98   1325  142 0.1444 0.2226       5.145      5.5012|
| 12:  2.1280 -  2.0674 0.98   1318  141 0.1504 0.2338      5.0918      5.3402|
| 13:  2.0674 -  2.0131 0.84   1123  126 0.1458 0.2015      4.9992      5.1621|
| 14:  2.0131 -  1.9641 0.19    256   30 0.1332 0.1876      4.8834      5.1456|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2395 -  4.6905  1450   161  0.93  10.00   0.97     0.94       8285.48|
|  2:  4.6905 -  3.7411  1390   154  0.94   9.52   1.02     1.01      11238.57|
|  3:  3.7411 -  3.2736  1373   153  0.91  14.49   1.04     1.04      14300.04|
|  4:  3.2736 -  2.9767  1363   154  0.87  18.93   1.02     0.99      16045.83|
|  5:  2.9767 -  2.7647  1350   147  0.86  20.59   1.00     0.98      13279.53|
|  6:  2.7647 -  2.6026  1347   152  0.85  21.94   0.98     0.94      11402.41|
|  7:  2.6026 -  2.4728  1349   149  0.86  20.23   0.99     0.93       9550.49|
|  8:  2.4728 -  2.3656  1326   148  0.85  21.59   0.99     0.95       8933.30|
|  9:  2.3656 -  2.2748  1327   147  0.85  21.32   0.99     0.92       8070.38|
| 10:  2.2748 -  2.1965  1333   155  0.86  20.77   0.99     0.95       6988.91|
| 11:  2.1965 -  2.1280  1325   142  0.85  21.34   1.00     0.94       6914.53|
| 12:  2.1280 -  2.0674  1318   141  0.85  21.55   0.99     0.97       6350.08|
| 13:  2.0674 -  2.0131  1123   126  0.84  22.49   0.99     0.95       5455.25|
| 14:  2.0131 -  1.9641   256    30  0.89  17.50   0.98     0.94       3912.84|
|alpha:            min =        0.92 max =            1.04 mean =         0.96|
|beta:             min =     3912.84 max =        16045.83 mean =      9747.04|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.79 mean =        18.67|
|phase err.(test): min =        0.00 max =           89.62 mean =        17.83|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1410   r_free= 0.1944   ksol= 0.32   Bsol= 63.92   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.42,-0.82,1.24,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.352392                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1410   r_free= 0.1944   ksol= 0.32   Bsol= 63.92   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.42,-0.82,1.24,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.352392                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2395 -  4.6905 0.99   1450  161 0.0996 0.1349      5.4077      5.6148|
|  2:  4.6905 -  3.7411 0.99   1390  154 0.0969 0.1298      5.5416      5.7707|
|  3:  3.7411 -  3.2736 0.99   1373  153 0.1309 0.1826       5.634      5.9449|
|  4:  3.2736 -  2.9767 0.99   1363  154 0.1588 0.2121      5.6576      5.8181|
|  5:  2.9767 -  2.7647 0.99   1350  147 0.1690 0.2238      5.5419      5.7849|
|  6:  2.7647 -  2.6026 0.99   1347  152 0.1664 0.2478      5.4398      5.6801|
|  7:  2.6026 -  2.4728 0.99   1349  149 0.1631 0.1863      5.3771      5.4681|
|  8:  2.4728 -  2.3656 0.98   1326  148 0.1591 0.2306        5.31      5.5802|
|  9:  2.3656 -  2.2748 0.98   1327  147 0.1596 0.2269      5.2697      5.5168|
| 10:  2.2748 -  2.1965 1.00   1333  155 0.1475 0.2106      5.1647      5.3894|
| 11:  2.1965 -  2.1280 0.98   1325  142 0.1443 0.2225      5.1447      5.5003|
| 12:  2.1280 -  2.0674 0.98   1318  141 0.1503 0.2338      5.0912      5.3399|
| 13:  2.0674 -  2.0131 0.84   1123  126 0.1458 0.2013      4.9988      5.1617|
| 14:  2.0131 -  1.9641 0.19    256   30 0.1333 0.1876      4.8832      5.1454|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2395 -  4.6905  1450   161  0.93   9.90   0.96     0.94       8060.61|
|  2:  4.6905 -  3.7411  1390   154  0.94   9.46   1.02     1.01      11087.81|
|  3:  3.7411 -  3.2736  1373   153  0.91  14.49   1.04     1.04      14300.77|
|  4:  3.2736 -  2.9767  1363   154  0.87  18.95   1.02     0.99      16096.65|
|  5:  2.9767 -  2.7647  1350   147  0.86  20.60   1.00     0.98      13298.58|
|  6:  2.7647 -  2.6026  1347   152  0.85  21.92   0.98     0.94      11382.92|
|  7:  2.6026 -  2.4728  1349   149  0.86  20.20   0.99     0.93       9514.57|
|  8:  2.4728 -  2.3656  1326   148  0.85  21.54   0.99     0.95       8890.87|
|  9:  2.3656 -  2.2748  1327   147  0.85  21.29   0.99     0.93       8052.62|
| 10:  2.2748 -  2.1965  1333   155  0.86  20.75   1.00     0.95       6980.97|
| 11:  2.1965 -  2.1280  1325   142  0.85  21.34   1.00     0.94       6907.54|
| 12:  2.1280 -  2.0674  1318   141  0.85  21.54   0.99     0.97       6341.98|
| 13:  2.0674 -  2.0131  1123   126  0.84  22.49   0.99     0.95       5449.72|
| 14:  2.0131 -  1.9641   256    30  0.89  17.48   0.98     0.94       3909.57|
|alpha:            min =        0.93 max =            1.04 mean =         0.96|
|beta:             min =     3909.57 max =        16096.65 mean =      9711.20|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.98 mean =        18.64|
|phase err.(test): min =        0.00 max =           89.38 mean =        17.77|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.001)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.45    94.09   16.92    None  None   None       |
|    all(noH): 2823   0      0.45    94.09   16.92    None  None   None       |
|    Sol.    : 438    0      4.40    94.09   45.20    None  None   None       |
|    Mac.    : 2385   0      0.45    91.55   11.73    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:     0.454 -   9.818: 1314   |   5:    47.271 -  56.635:  101        |
|      1:     9.818 -  19.181:  842   |   6:    56.635 -  65.998:   75        |
|      2:    19.181 -  28.544:  203   |   7:    65.998 -  75.361:   52        |
|      3:    28.544 -  37.908:  128   |   8:    75.361 -  84.725:   22        |
|      4:    37.908 -  47.271:   77   |   9:    84.725 -  94.088:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 354         
Filter by distance & map next to the model:
   mapped sites are within: 0.509 - 5.095
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 349 from: 354
   mapped sites are within: 0.702 - 5.095

peak=    8.420 closest distance to " CB  VAL A 230 " =    1.455
peak=    7.384 closest distance to " O   HOH Z 130 " =    1.639
peak=    6.940 closest distance to " O   HOH Z 103 " =    1.110
peak=    6.874 closest distance to " CG2 VAL A 296 " =    1.397
peak=    6.428 closest distance to " CD2 LEU A   5 " =    1.438
peak=    6.344 closest distance to " CG  ARG A 138 " =    1.261
peak=    5.903 closest distance to " O   HOH Z 268 " =    1.110
peak=    5.299 closest distance to " NH1 ARG A 138 " =    1.093
peak=    5.230 closest distance to " O   HOH Z  65 " =    1.676
peak=    5.217 closest distance to " O   HOH Z 255 " =    1.199
peak=    5.097 closest distance to " O   HOH Z 360 " =    1.369
peak=    5.084 closest distance to " O   PRO A 198 " =    1.413
peak=    5.071 closest distance to " O   HOH Z  63 " =    1.566
peak=    5.069 closest distance to " O   HOH Z 245 " =    1.119
peak=    5.047 closest distance to " CD1AILE A 234 " =    1.064
peak=    5.040 closest distance to " O   HOH Z 222 " =    1.794
peak=    4.987 closest distance to " CG  PRO A  54 " =    1.542
peak=    4.983 closest distance to " CB  PRO A  54 " =    1.196
peak=    4.967 closest distance to " NE2 GLN A  11 " =    1.119
peak=    4.899 closest distance to " O   HOH Z 417 " =    1.832
peak=    4.895 closest distance to " O   HOH Z 375 " =    1.143
peak=    4.889 closest distance to " O   HOH Z 427 " =    2.233
peak=    4.760 closest distance to " O   HOH Z 427 " =    1.289
peak=    4.739 closest distance to " CB  SER A  63 " =    1.356
peak=    4.699 closest distance to " CB  VAL A 230 " =    1.257
peak=    4.650 closest distance to " O   HOH Z 232 " =    2.252
peak=    4.559 closest distance to " O   HOH Z 425 " =    1.793
peak=    4.509 closest distance to " O   HOH Z  69 " =    1.297
peak=    4.440 closest distance to " O   HOH Z 287 " =    1.977
peak=    4.424 closest distance to " CG  LEU A   5 " =    1.228
peak=    4.403 closest distance to " O   HOH Z 414 " =    1.565
peak=    4.384 closest distance to " O   HOH Z   7 " =    2.148
peak=    4.377 closest distance to " O   HOH Z 139 " =    1.327
peak=    4.344 closest distance to " CD  ARG A 138 " =    0.993
peak=    4.341 closest distance to " O   HOH Z 385 " =    1.035
peak=    4.327 closest distance to " O   HOH Z  24 " =    2.140
peak=    4.320 closest distance to " CG2 THR A 221 " =    1.247
peak=    4.311 closest distance to " O   HOH Z  49 " =    1.253
peak=    4.310 closest distance to " CG  PRO A 243 " =    1.108
peak=    4.306 closest distance to " CB  SER A 216 " =    1.184
peak=    4.291 closest distance to " O   HOH Z 258 " =    1.162
peak=    4.282 closest distance to " O   HOH Z  59 " =    1.909
peak=    4.276 closest distance to " O   HOH Z 117 " =    0.938
peak=    4.233 closest distance to " CG  LEU A 228 " =    1.118
peak=    4.218 closest distance to " O   HOH Z  97 " =    1.493
peak=    4.205 closest distance to " O   HOH Z 143 " =    2.129
peak=    4.196 closest distance to " O   HOH Z 403 " =    1.359
peak=    4.187 closest distance to " C   PRO A  54 " =    0.895
peak=    4.177 closest distance to " O   HOH Z 411 " =    3.121
peak=    4.175 closest distance to " CZ  PHE A 218 " =    1.149
peak=    4.164 closest distance to " CB  MET A  40 " =    0.896
peak=    4.163 closest distance to " CD2 LEU A 228 " =    1.401
peak=    4.160 closest distance to " C   GLN A  73 " =    1.097
peak=    4.148 closest distance to " O   HOH Z  46 " =    1.062
peak=    4.135 closest distance to " CE3 TRP A 274 " =    1.331
peak=    4.098 closest distance to " CB  GLN A 223 " =    1.540
peak=    4.088 closest distance to " O   HOH Z  52 " =    1.188
peak=    4.086 closest distance to " O   HOH Z 361 " =    1.490
peak=    4.085 closest distance to " O   HOH Z 225 " =    1.723
peak=    4.073 closest distance to " O   HOH Z 127 " =    1.260
peak=    4.059 closest distance to " O   HOH Z  39 " =    1.316
peak=    4.055 closest distance to " CG  PRO A 280 " =    1.143
peak=    4.043 closest distance to " O   HOH Z 332 " =    1.678
peak=    4.022 closest distance to " CG2 ILE A 234 " =    1.041
peak=    4.019 closest distance to " O   HOH Z 403 " =    1.291
peak=    4.004 closest distance to " CB  ASN A  39 " =    0.914
peak=    3.999 closest distance to " CZ3 TRP A 266 " =    1.153
peak=    3.995 closest distance to " CB  ALA A  10 " =    0.986
peak=    3.991 closest distance to " OD1 ASN A  69 " =    1.109
peak=    3.989 closest distance to " O   HOH Z  66 " =    1.052
peak=    3.980 closest distance to " O   HOH Z 392 " =    1.181
peak=    3.972 closest distance to " CA  ALA A  51 " =    1.063
peak=    3.971 closest distance to " O   HOH Z 148 " =    1.706
peak=    3.959 closest distance to " NH1AARG A 145 " =    1.123
peak=    3.956 closest distance to " CE  MET A  93 " =    1.504
peak=    3.951 closest distance to " C   ASN A 209 " =    1.690
peak=    3.944 closest distance to " O   HOH Z 424 " =    1.239
peak=    3.939 closest distance to " O   HOH Z 111 " =    1.665
peak=    3.932 closest distance to " O   HOH Z  91 " =    2.411
peak=    3.922 closest distance to " CB  SER A   3 " =    1.633
peak=    3.902 closest distance to " O   HOH Z 410 " =    1.550
peak=    3.902 closest distance to " O   HOH Z 126 " =    2.316
peak=    3.900 closest distance to " O   HOH Z 182 " =    1.174
peak=    3.895 closest distance to " O   HOH Z 369 " =    2.201
peak=    3.894 closest distance to " CD1 LEU A   5 " =    1.307
peak=    3.879 closest distance to " O   HOH Z 159 " =    0.938
peak=    3.877 closest distance to " O   HOH Z 353 " =    2.377
peak=    3.876 closest distance to " CB  LYS A 290 " =    0.962
peak=    3.867 closest distance to " CB  ARG A 138 " =    1.135
peak=    3.865 closest distance to " CB  ASN A 148 " =    1.586
peak=    3.862 closest distance to " CB  THR A  52 " =    1.102
peak=    3.839 closest distance to " O   HOH Z 316 " =    3.103
peak=    3.838 closest distance to " O   HOH Z 298 " =    1.931
peak=    3.836 closest distance to " CB  VAL A 265 " =    1.320
peak=    3.833 closest distance to " O   HOH Z  70 " =    0.946
peak=    3.824 closest distance to " NH2AARG A 190 " =    1.683
peak=    3.816 closest distance to " CB  MET A  47 " =    1.261
peak=    3.809 closest distance to " O   HOH Z 207 " =    0.999
peak=    3.805 closest distance to " O   HOH Z 350 " =    1.609
peak=    3.803 closest distance to " O   HOH Z 400 " =    0.818
peak=    3.797 closest distance to " NE1 TRP A 266 " =    1.845
peak=    3.795 closest distance to " CG1 VAL A 296 " =    1.269
peak=    3.788 closest distance to " N   GLN A  73 " =    0.926
peak=    3.787 closest distance to " CB  ASP A 124 " =    0.866
peak=    3.772 closest distance to " CB  SER A 141 " =    1.079
peak=    3.772 closest distance to " N   GLN A 278 " =    1.021
peak=    3.769 closest distance to " CB  TRP A 266 " =    0.966
peak=    3.764 closest distance to " NZ  LYS A 117 " =    2.965
peak=    3.764 closest distance to " CB  VAL A 202 " =    1.568
peak=    3.762 closest distance to " O   HOH Z 389 " =    1.675
peak=    3.760 closest distance to " CG  PRO A 213 " =    1.269
peak=    3.758 closest distance to " O   HOH Z 238 " =    1.384
peak=    3.757 closest distance to " OG  SER A 276 " =    1.004
peak=    3.746 closest distance to " O   HOH Z 437 " =    2.185
peak=    3.743 closest distance to " CE3 TRP A  85 " =    1.157
peak=    3.739 closest distance to " O   HOH Z 246 " =    1.097
peak=    3.739 closest distance to " NZ BLYS A 290 " =    1.030
peak=    3.732 closest distance to " O   HOH Z 193 " =    1.788
peak=    3.731 closest distance to " OE2 GLU A   2 " =    2.051
peak=    3.722 closest distance to " NZ  LYS A 119 " =    3.093
peak=    3.722 closest distance to " CA  ILE A 234 " =    1.090
peak=    3.722 closest distance to " CG2 ILE A 120 " =    1.122
peak=    3.720 closest distance to " O   HOH Z 422 " =    1.195
peak=    3.718 closest distance to " O   HOH Z  68 " =    2.142
peak=    3.710 closest distance to " O   HOH Z  43 " =    1.193
peak=    3.709 closest distance to " NH2AARG A 190 " =    1.784
peak=    3.697 closest distance to " CG  LEU A 167 " =    1.339
peak=    3.692 closest distance to " CE3 TRP A 150 " =    1.120
peak=    3.690 closest distance to " NZ  LYS A 117 " =    1.250
peak=    3.688 closest distance to " O   HOH Z 183 " =    1.280
peak=    3.676 closest distance to " O   HOH Z 167 " =    1.798
peak=    3.669 closest distance to " O   HOH Z  56 " =    1.999
peak=    3.667 closest distance to " O   HOH Z 258 " =    1.688
peak=    3.657 closest distance to " O   HOH Z 233 " =    1.292
peak=    3.651 closest distance to " O   VAL A  72 " =    0.979
peak=    3.647 closest distance to " N   TYR A  15 " =    1.099
peak=    3.647 closest distance to " CG2 ILE A 109 " =    0.979
peak=    3.636 closest distance to " O   HOH Z 359 " =    1.305
peak=    3.632 closest distance to " CD  LYS A  76 " =    1.756
peak=    3.631 closest distance to " O   HOH Z   9 " =    2.570
peak=    3.628 closest distance to " O   HOH Z 293 " =    1.394
peak=    3.627 closest distance to " CB  ASP A  50 " =    1.239
peak=    3.624 closest distance to " O   HOH Z 257 " =    1.153
peak=    3.624 closest distance to " O   HOH Z 236 " =    1.727
peak=    3.620 closest distance to " O   HOH Z 380 " =    1.837
peak=    3.616 closest distance to " CD ALYS A 290 " =    1.065
peak=    3.609 closest distance to " O   HOH Z 272 " =    1.943
peak=    3.609 closest distance to " CB  GLU A 277 " =    3.677
peak=    3.608 closest distance to " CG2 VAL A 257 " =    0.866
peak=    3.599 closest distance to " CG  PRO A 198 " =    1.291
peak=    3.596 closest distance to " O   HOH Z 425 " =    2.189
peak=    3.596 closest distance to " CA  ASP A 124 " =    0.749
peak=    3.588 closest distance to " O   HOH Z  30 " =    1.341
peak=    3.584 closest distance to " NE2 HIS A 207 " =    1.027
peak=    3.582 closest distance to " CA  ALA A 160 " =    1.204
peak=    3.580 closest distance to " O   HOH Z   2 " =    1.747
peak=    3.575 closest distance to " CD  GLN A  77 " =    1.282
peak=    3.568 closest distance to " O   HOH Z  26 " =    1.541
peak=    3.567 closest distance to " CA  GLY A 136 " =    1.108
peak=    3.561 closest distance to " O   HOH Z 186 " =    1.138
peak=    3.544 closest distance to " O   HOH Z 180 " =    2.226
peak=    3.535 closest distance to " NH1 ARG A  56 " =    1.237
peak=    3.534 closest distance to " OG BSER A 210 " =    1.355
peak=    3.531 closest distance to " O   GLY A 133 " =    1.921
peak=    3.524 closest distance to " O   HOH Z 211 " =    1.345
peak=    3.523 closest distance to " N   SER A 271 " =    0.999
peak=    3.522 closest distance to " O   HOH Z 153 " =    3.680
peak=    3.518 closest distance to " O   HOH Z  88 " =    3.230
peak=    3.518 closest distance to " CA  ALA A 295 " =    0.943
peak=    3.517 closest distance to " O   HOH Z  98 " =    1.838
peak=    3.516 closest distance to " CD1 ILE A  33 " =    1.898
peak=    3.513 closest distance to " CE  LYS A  76 " =    0.934
peak=    3.513 closest distance to " N   CYS A 260 " =    1.059
peak=    3.511 closest distance to " O   HOH Z 423 " =    1.926
peak=    3.511 closest distance to " CG  GLN A  89 " =    1.618
peak=    3.503 closest distance to " O   HOH Z 154 " =    2.125
peak=    3.502 closest distance to " O   HOH Z 172 " =    1.986
peak=    3.499 closest distance to " CD  ARG A 269 " =    0.966
peak=    3.497 closest distance to " O   HOH Z 201 " =    1.890
peak=    3.496 closest distance to " O   HOH Z  15 " =    0.942
peak=    3.496 closest distance to " CA  ARG A 195 " =    1.377
peak=    3.495 closest distance to " N   GLU A   2 " =    1.575
peak=    3.495 closest distance to " O   HOH Z 240 " =    2.099
peak=    3.493 closest distance to " O   HOH Z 422 " =    2.517
peak=    3.488 closest distance to " O   HOH Z 342 " =    1.008
peak=    3.485 closest distance to " O   HOH Z  80 " =    1.708
peak=    3.481 closest distance to " O   TYR A 116 " =    1.197
peak=    3.476 closest distance to " CB  ALA A  43 " =    0.912
peak=    3.471 closest distance to " O   HOH Z  57 " =    1.535
peak=    3.467 closest distance to " CA  SER A  12 " =    1.527
peak=    3.462 closest distance to " CB  GLU A 128 " =    1.102
peak=    3.458 closest distance to " OD1 ASN A  45 " =    1.506
peak=    3.457 closest distance to " O   HOH Z 181 " =    2.373
peak=    3.455 closest distance to " O   HOH Z 362 " =    1.857
peak=    3.452 closest distance to " O   HOH Z 104 " =    1.791
peak=    3.449 closest distance to " CG2 VAL A 202 " =    1.404
peak=    3.448 closest distance to " O   HOH Z   1 " =    1.988
peak=    3.445 closest distance to " CD2 TRP A 179 " =    2.194
peak=    3.445 closest distance to " OD1 ASP A  65 " =    1.853
peak=    3.444 closest distance to " NH2AARG A 145 " =    1.100
peak=    3.441 closest distance to " O   HOH Z  21 " =    1.347
peak=    3.440 closest distance to " O   HOH Z 119 " =    1.575
peak=    3.435 closest distance to " CB  ALA A 114 " =    0.887
peak=    3.434 closest distance to " O   HOH Z 368 " =    3.463
peak=    3.431 closest distance to " O   HOH Z 325 " =    1.890
peak=    3.429 closest distance to " OG  SER A  62 " =    2.709
peak=    3.423 closest distance to " O   HOH Z 186 " =    2.833
peak=    3.421 closest distance to " N   ARG A 156 " =    1.358
peak=    3.415 closest distance to " O   HOH Z 172 " =    5.095
peak=    3.412 closest distance to " O   HOH Z 424 " =    2.810
peak=    3.410 closest distance to " CG BARG A 102 " =    2.073
peak=    3.402 closest distance to " O   HOH Z  28 " =    1.329
peak=    3.398 closest distance to " CB  VAL A 250 " =    1.183
peak=    3.398 closest distance to " CD  ARG A 159 " =    0.804
peak=    3.393 closest distance to " O   HOH Z 274 " =    2.424
peak=    3.384 closest distance to " CD  ARG A  66 " =    2.239
peak=    3.380 closest distance to " N   GLN A 122 " =    0.724
peak=    3.368 closest distance to " OG BSER A 212 " =    2.508
peak=    3.366 closest distance to " O   HOH Z  51 " =    2.219
peak=    3.365 closest distance to " CB  GLU A 175 " =    1.055
peak=    3.362 closest distance to " CB  LEU A 228 " =    1.322
peak=    3.361 closest distance to " CB  GLN A 183 " =    1.227
peak=    3.361 closest distance to " OG ASER A 212 " =    1.534
peak=    3.360 closest distance to " O   ASP A 200 " =    1.558
peak=    3.355 closest distance to " N   SER A  97 " =    0.778
peak=    3.354 closest distance to " CB  TYR A  30 " =    1.321
peak=    3.352 closest distance to " O   HOH Z 425 " =    2.054
peak=    3.351 closest distance to " O   HOH Z  83 " =    1.236
peak=    3.351 closest distance to " O   HOH Z 343 " =    2.899
peak=    3.346 closest distance to " CB  ARG A 275 " =    1.130
peak=    3.346 closest distance to " CA  ASN A 284 " =    0.965
peak=    3.341 closest distance to " O   CYS A 168 " =    1.544
peak=    3.341 closest distance to " CB  ASP A 107 " =    1.168
peak=    3.332 closest distance to " NE2 GLN A  89 " =    1.700
peak=    3.330 closest distance to " CA  VAL A 153 " =    1.071
peak=    3.326 closest distance to " O   HOH Z 147 " =    1.383
peak=    3.325 closest distance to " O   HOH Z 218 " =    1.811
peak=    3.324 closest distance to " CD  GLN A 240 " =    1.753
peak=    3.322 closest distance to " N   TYR A 186 " =    1.700
peak=    3.321 closest distance to " O   HOH Z 133 " =    0.993
peak=    3.321 closest distance to " CB  TRP A 179 " =    1.494
peak=    3.321 closest distance to " O   HOH Z 158 " =    2.720
peak=    3.319 closest distance to " O   HOH Z 128 " =    1.719
peak=    3.317 closest distance to " CA  GLU A 152 " =    0.991
peak=    3.317 closest distance to " O   HOH Z 171 " =    1.733
peak=    3.316 closest distance to " O   HOH Z  61 " =    1.679
peak=    3.314 closest distance to " O   HOH Z 409 " =    4.892
peak=    3.311 closest distance to " O   HOH Z 357 " =    2.664
peak=    3.308 closest distance to " C   SER A 135 " =    0.972
peak=    3.308 closest distance to " CA  ALA A  21 " =    1.090
peak=    3.305 closest distance to " O   THR A 251 " =    1.173
peak=    3.304 closest distance to " O   HOH Z 373 " =    2.199
peak=    3.304 closest distance to " CB  ASN A  60 " =    0.951
peak=    3.304 closest distance to " CZ3 TRP A 123 " =    1.622
peak=    3.301 closest distance to " CD1 LEU A 167 " =    1.241
peak=    3.299 closest distance to " O   HOH Z 419 " =    1.751
peak=    3.298 closest distance to " NE1 TRP A 274 " =    0.970
peak=    3.296 closest distance to " O   HOH Z 193 " =    1.457
peak=    3.285 closest distance to " O   HOH Z  27 " =    1.077
peak=    3.282 closest distance to " OD1 ASP A 200 " =    1.584
peak=    3.282 closest distance to " CB  LEU A 237 " =    0.929
peak=    3.281 closest distance to " N   PHE A 130 " =    1.316
peak=    3.281 closest distance to " CB  ASN A 285 " =    1.051
peak=    3.280 closest distance to " CG2 VAL A 268 " =    1.018
peak=    3.275 closest distance to " CD2 LEU A 143 " =    1.407
peak=    3.274 closest distance to " O   HOH Z  22 " =    2.658
peak=    3.274 closest distance to " O   HOH Z 132 " =    2.543
peak=    3.273 closest distance to " O   HOH Z 109 " =    2.666
peak=    3.271 closest distance to " O   THR A 294 " =    1.256
peak=    3.271 closest distance to " OG1 THR A 264 " =    0.726
peak=    3.271 closest distance to " CA  VAL A 125 " =    1.164
peak=    3.265 closest distance to " CA  LEU A 282 " =    1.172
peak=    3.263 closest distance to " O   HOH Z  76 " =    1.329
peak=    3.258 closest distance to " O   HOH Z  85 " =    1.900
peak=    3.254 closest distance to " CB  SER A 273 " =    0.974
peak=    3.254 closest distance to " CB  SER A 276 " =    1.093
peak=    3.252 closest distance to " O   HOH Z 352 " =    1.864
peak=    3.247 closest distance to " O   HOH Z  69 " =    1.481
peak=    3.247 closest distance to " CA  ARG A 159 " =    1.315
peak=    3.245 closest distance to " O   HOH Z 248 " =    1.998
peak=    3.244 closest distance to " CB  HIS A 108 " =    0.786
peak=    3.240 closest distance to " O   HOH Z 380 " =    5.019
peak=    3.239 closest distance to " O   MET A 105 " =    1.838
peak=    3.235 closest distance to " O   HOH Z  53 " =    2.226
peak=    3.235 closest distance to " O   HOH Z 258 " =    2.303
peak=    3.228 closest distance to " CD  ARG A 195 " =    3.599
peak=    3.226 closest distance to " O   HOH Z 298 " =    2.736
peak=    3.222 closest distance to " CB  TYR A 169 " =    0.774
peak=    3.222 closest distance to " O   HOH Z  10 " =    1.679
peak=    3.219 closest distance to " CB  GLN A  88 " =    1.457
peak=    3.215 closest distance to " CG  PRO A  90 " =    1.679
peak=    3.215 closest distance to " NH1BARG A 190 " =    1.571
peak=    3.214 closest distance to " CD2 LEU A 297 " =    0.842
peak=    3.212 closest distance to " CA  ASN A 127 " =    1.308
peak=    3.211 closest distance to " ND2 ASN A 209 " =    1.368
peak=    3.210 closest distance to " O   HOH Z 143 " =    1.525
peak=    3.209 closest distance to " NH1AARG A 275 " =    1.022
peak=    3.200 closest distance to " OE1 GLN A 278 " =    1.531
peak=    3.199 closest distance to " O   HOH Z 194 " =    2.669
peak=    3.196 closest distance to " CD1BILE A 234 " =    1.138
peak=    3.195 closest distance to " CB  THR A  31 " =    1.532
peak=    3.194 closest distance to " CZ3 TRP A 177 " =    1.150
peak=    3.192 closest distance to " O   HOH Z 329 " =    4.264
peak=    3.190 closest distance to " CB  TRP A 150 " =    1.228
peak=    3.184 closest distance to " O   THR A 294 " =    1.176
peak=    3.184 closest distance to " O   HOH Z  85 " =    2.609
peak=    3.183 closest distance to " O   HOH Z 368 " =    4.360
peak=    3.182 closest distance to " C   ALA A 299 " =    0.985
peak=    3.176 closest distance to " O   HOH Z 295 " =    1.205
peak=    3.174 closest distance to " NH2BARG A 190 " =    1.301
peak=    3.170 closest distance to " O   HOH Z 115 " =    1.906
peak=    3.168 closest distance to " OD1 ASN A 217 " =    1.691
peak=    3.166 closest distance to " O   HOH Z 105 " =    1.222
peak=    3.162 closest distance to " O   HOH Z 145 " =    2.791
peak=    3.155 closest distance to " CD  LYS A 119 " =    1.718
peak=    3.151 closest distance to " CA  VAL A 112 " =    1.232
peak=    3.151 closest distance to " CZ  PHE A 192 " =    0.959
peak=    3.147 closest distance to " CG1 ILE A 151 " =    1.134
peak=    3.144 closest distance to " CB  SER A  62 " =    1.174
peak=    3.141 closest distance to " CG  GLN A  58 " =    1.594
peak=    3.141 closest distance to " O   HOH Z 389 " =    2.460
peak=    3.141 closest distance to " O   ASN A 142 " =    1.025
peak=    3.140 closest distance to " O   HOH Z 156 " =    2.855
peak=    3.139 closest distance to " O   HOH Z 216 " =    3.892
peak=    3.137 closest distance to " C   THR A 178 " =    1.379
peak=    3.136 closest distance to " CB  PHE A  61 " =    1.209
peak=    3.135 closest distance to " CB  GLU A 236 " =    1.442
peak=    3.131 closest distance to " CA  LEU A 222 " =    1.127
peak=    3.130 closest distance to " ND1 HIS A  81 " =    1.797
peak=    3.128 closest distance to " CA  THR A 221 " =    0.908
peak=    3.127 closest distance to " CG2 THR A 246 " =    1.680
peak=    3.127 closest distance to " CG BARG A 275 " =    1.416
peak=    3.122 closest distance to " O   HOH Z  11 " =    1.057
peak=    3.117 closest distance to " CA  THR A 264 " =    0.840
peak=    3.107 closest distance to " O   THR A 220 " =    1.375
peak=    3.106 closest distance to " O   ILE A  20 " =    2.007
peak=    3.099 closest distance to " O   GLN A  55 " =    1.526
peak=    3.092 closest distance to " O   PRO A  54 " =    0.810
peak=    3.091 closest distance to " CG  ARG A 156 " =    1.201
peak=    3.072 closest distance to " CB  LEU A  83 " =    0.702
peak=    3.071 closest distance to " CG2 ILE A 151 " =    1.015
peak=    3.069 closest distance to " CA  ILE A 106 " =    0.777
peak=    3.062 closest distance to " CB  SER A 210 " =    1.076
peak=    3.062 closest distance to " N   ASP A 162 " =    1.212
peak=    3.060 closest distance to " O   HOH Z  41 " =    2.577
peak=    3.055 closest distance to " N   ARG A 139 " =    1.169
peak=    3.051 closest distance to " NE2 GLN A  73 " =    1.468
peak=    3.049 closest distance to " O   HOH Z 359 " =    4.107
peak=    3.025 closest distance to " CB  ALA A 233 " =    0.916

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 227         
Filter by distance & map next to the model:
   mapped sites are within: 0.667 - 5.621
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 223 from: 227
   mapped sites are within: 0.767 - 5.621

peak=   -5.225 closest distance to " CD  ARG A 138 " =    1.193
peak=   -4.737 closest distance to " O   PRO A 198 " =    1.299
peak=   -4.718 closest distance to " CG2 VAL A 230 " =    0.966
peak=   -4.484 closest distance to " CG  MET A 105 " =    1.049
peak=   -4.440 closest distance to " OE1 GLN A  88 " =    0.977
peak=   -4.336 closest distance to " CG  ARG A 219 " =    2.302
peak=   -4.333 closest distance to " CB  GLN A  55 " =    1.106
peak=   -4.259 closest distance to " CA  ASP A  27 " =    2.534
peak=   -4.084 closest distance to " CZ2 TRP A  92 " =    2.774
peak=   -3.974 closest distance to " O   HOH Z 415 " =    1.036
peak=   -3.970 closest distance to " OE2 GLU A 152 " =    1.139
peak=   -3.949 closest distance to " NE2 GLN A 223 " =    1.511
peak=   -3.941 closest distance to " CD2 TYR A 116 " =    2.343
peak=   -3.937 closest distance to " O   HOH Z 216 " =    1.467
peak=   -3.935 closest distance to " N   PRO A  54 " =    1.066
peak=   -3.902 closest distance to " O   HOH Z 163 " =    1.713
peak=   -3.883 closest distance to " O   HOH Z  69 " =    1.760
peak=   -3.860 closest distance to " O   HOH Z 286 " =    1.618
peak=   -3.855 closest distance to " CD  LYS A 289 " =    2.302
peak=   -3.845 closest distance to " CD2 TYR A 293 " =    1.961
peak=   -3.831 closest distance to " OE1 GLU A 277 " =    2.395
peak=   -3.831 closest distance to " O   PRO A 163 " =    1.527
peak=   -3.830 closest distance to " OG BSER A 134 " =    1.648
peak=   -3.829 closest distance to " CG1 VAL A 125 " =    2.341
peak=   -3.823 closest distance to " N   THR A 157 " =    1.648
peak=   -3.822 closest distance to " CB  VAL A 230 " =    0.984
peak=   -3.807 closest distance to " O   SER A  22 " =    2.757
peak=   -3.807 closest distance to " O   HOH Z  70 " =    2.107
peak=   -3.804 closest distance to " CD  ARG A  14 " =    3.108
peak=   -3.778 closest distance to " O   HOH Z 300 " =    1.074
peak=   -3.763 closest distance to " O   HOH Z 111 " =    1.738
peak=   -3.731 closest distance to " O   HOH Z 198 " =    2.224
peak=   -3.716 closest distance to " OG  SER A  28 " =    1.976
peak=   -3.702 closest distance to " O   HOH Z 131 " =    3.770
peak=   -3.701 closest distance to " CG  ARG A 259 " =    2.469
peak=   -3.699 closest distance to " O   HOH Z  60 " =    1.497
peak=   -3.694 closest distance to " O   HOH Z 245 " =    1.639
peak=   -3.692 closest distance to " O   ALA A  10 " =    1.686
peak=   -3.691 closest distance to " CB  ALA A 161 " =    1.597
peak=   -3.688 closest distance to " O   SER A 206 " =    1.765
peak=   -3.679 closest distance to " N   ALA A  43 " =    2.792
peak=   -3.677 closest distance to " CG2 ILE A 151 " =    2.594
peak=   -3.665 closest distance to " CB  ALA A 129 " =    2.620
peak=   -3.664 closest distance to " CG2 VAL A 230 " =    2.936
peak=   -3.652 closest distance to " O   HOH Z 111 " =    1.175
peak=   -3.651 closest distance to " O   THR A 178 " =    0.904
peak=   -3.650 closest distance to " C   ASN A 285 " =    2.326
peak=   -3.650 closest distance to " O   HOH Z 268 " =    0.888
peak=   -3.644 closest distance to " CG  ARG A 138 " =    1.231
peak=   -3.644 closest distance to " O   HOH Z 200 " =    3.322
peak=   -3.643 closest distance to " CB  ALA A  43 " =    2.688
peak=   -3.642 closest distance to " OD1 ASP A 191 " =    1.971
peak=   -3.637 closest distance to " OG  SER A  97 " =    1.927
peak=   -3.636 closest distance to " O   HOH Z  24 " =    1.245
peak=   -3.635 closest distance to " CG  LEU A   5 " =    0.976
peak=   -3.634 closest distance to " CB  TYR A  68 " =    1.146
peak=   -3.633 closest distance to " CB  ALA A 291 " =    2.089
peak=   -3.631 closest distance to " O   HOH Z 155 " =    1.101
peak=   -3.617 closest distance to " CD2 LEU A 167 " =    1.937
peak=   -3.610 closest distance to " CG  GLN A  88 " =    0.817
peak=   -3.602 closest distance to " CB  PRO A 243 " =    2.637
peak=   -3.600 closest distance to " CA  HIS A 207 " =    1.074
peak=   -3.600 closest distance to " CB  PHE A 130 " =    1.265
peak=   -3.599 closest distance to " CB  ALA A   9 " =    2.585
peak=   -3.593 closest distance to " O   SER A 135 " =    1.527
peak=   -3.590 closest distance to " CA  GLY A 241 " =    2.330
peak=   -3.590 closest distance to " CA  GLY A  91 " =    2.283
peak=   -3.569 closest distance to " O   HOH Z 298 " =    2.849
peak=   -3.566 closest distance to " O   SER A  28 " =    1.336
peak=   -3.566 closest distance to " O   HOH Z  83 " =    1.517
peak=   -3.559 closest distance to " O   HOH Z 128 " =    2.398
peak=   -3.558 closest distance to " NZ  LYS A 166 " =    1.089
peak=   -3.557 closest distance to " C   VAL A  72 " =    0.847
peak=   -3.553 closest distance to " O   HOH Z 435 " =    2.253
peak=   -3.552 closest distance to " N   ALA A  84 " =    1.628
peak=   -3.548 closest distance to " O   HOH Z 255 " =    0.971
peak=   -3.537 closest distance to " O   HOH Z 165 " =    2.294
peak=   -3.532 closest distance to " NH2 ARG A  79 " =    2.128
peak=   -3.521 closest distance to " OH  TYR A 247 " =    1.428
peak=   -3.511 closest distance to " O   HOH Z 276 " =    1.152
peak=   -3.502 closest distance to " CA  GLY A 133 " =    2.029
peak=   -3.495 closest distance to " CD  LYS A 166 " =    2.482
peak=   -3.490 closest distance to " O   HOH Z 100 " =    0.936
peak=   -3.488 closest distance to " O   HOH Z 147 " =    2.120
peak=   -3.480 closest distance to " OG  SER A  87 " =    1.564
peak=   -3.477 closest distance to " CD1 TYR A 247 " =    2.719
peak=   -3.460 closest distance to " O   ASP A 253 " =    1.731
peak=   -3.459 closest distance to " O   HOH Z  68 " =    1.438
peak=   -3.459 closest distance to " O   HOH Z 257 " =    1.287
peak=   -3.458 closest distance to " OE1 GLU A  44 " =    1.851
peak=   -3.457 closest distance to " O   HOH Z  32 " =    1.658
peak=   -3.454 closest distance to " O   HOH Z 292 " =    1.710
peak=   -3.452 closest distance to " OE1 GLN A  88 " =    1.329
peak=   -3.450 closest distance to " O   ALA A  51 " =    1.399
peak=   -3.447 closest distance to " O   HOH Z 166 " =    1.221
peak=   -3.439 closest distance to " OE1 GLN A 278 " =    1.162
peak=   -3.434 closest distance to " CE2 TYR A  30 " =    2.590
peak=   -3.427 closest distance to " O   HOH Z 134 " =    4.357
peak=   -3.423 closest distance to " O   HOH Z 174 " =    2.902
peak=   -3.421 closest distance to " CD1 TRP A  85 " =    1.032
peak=   -3.418 closest distance to " O   HOH Z  15 " =    1.350
peak=   -3.414 closest distance to " O   HOH Z  53 " =    1.734
peak=   -3.411 closest distance to " CB  PHE A  61 " =    1.376
peak=   -3.411 closest distance to " O   HOH Z 118 " =    0.847
peak=   -3.402 closest distance to " O   HOH Z 186 " =    1.449
peak=   -3.399 closest distance to " CB  GLN A  55 " =    0.967
peak=   -3.393 closest distance to " O   HOH Z 389 " =    1.062
peak=   -3.390 closest distance to " O   HOH Z 165 " =    1.812
peak=   -3.388 closest distance to " O   GLY A 203 " =    2.446
peak=   -3.386 closest distance to " O   HOH Z 177 " =    2.516
peak=   -3.386 closest distance to " C   MET A 188 " =    1.509
peak=   -3.386 closest distance to " CD2 LEU A   5 " =    0.900
peak=   -3.385 closest distance to " OG  SER A  87 " =    1.453
peak=   -3.379 closest distance to " O   HOH Z 350 " =    1.761
peak=   -3.377 closest distance to " NH2AARG A 275 " =    5.621
peak=   -3.371 closest distance to " CG1 VAL A 125 " =    1.948
peak=   -3.362 closest distance to " CD  ARG A 156 " =    1.711
peak=   -3.361 closest distance to " C   PHE A 155 " =    0.920
peak=   -3.360 closest distance to " O   HOH Z 377 " =    2.001
peak=   -3.353 closest distance to " O   HOH Z 300 " =    2.252
peak=   -3.352 closest distance to " CA  GLY A 203 " =    2.552
peak=   -3.351 closest distance to " ND2 ASN A 285 " =    2.040
peak=   -3.350 closest distance to " O   TRP A  70 " =    1.472
peak=   -3.348 closest distance to " CG  ARG A 219 " =    2.823
peak=   -3.346 closest distance to " C   ASP A  50 " =    1.433
peak=   -3.346 closest distance to " O   HOH Z 407 " =    3.126
peak=   -3.342 closest distance to " O   HOH Z 394 " =    1.747
peak=   -3.341 closest distance to " CZ  TYR A 169 " =    1.830
peak=   -3.340 closest distance to " O   HOH Z 133 " =    1.301
peak=   -3.331 closest distance to " CB  ALA A 114 " =    2.436
peak=   -3.331 closest distance to " O   HOH Z 121 " =    3.729
peak=   -3.324 closest distance to " O   HOH Z 389 " =    2.659
peak=   -3.317 closest distance to " O   ARG A 145 " =    1.427
peak=   -3.311 closest distance to " O   SER A 245 " =    1.352
peak=   -3.310 closest distance to " O   ALA A   1 " =    1.239
peak=   -3.309 closest distance to " CG1 VAL A 112 " =    3.105
peak=   -3.308 closest distance to " CG  PRO A 163 " =    2.702
peak=   -3.308 closest distance to " OD1 ASN A 249 " =    1.525
peak=   -3.300 closest distance to " O   HOH Z 133 " =    1.470
peak=   -3.298 closest distance to " O   HOH Z 231 " =    0.767
peak=   -3.298 closest distance to " CD  GLU A 277 " =    1.185
peak=   -3.298 closest distance to " O   HOH Z 404 " =    1.121
peak=   -3.297 closest distance to " C   GLU A   2 " =    1.995
peak=   -3.293 closest distance to " CB  ALA A 248 " =    1.991
peak=   -3.287 closest distance to " CB  ALA A 227 " =    2.357
peak=   -3.285 closest distance to " CD1 LEU A 297 " =    2.220
peak=   -3.284 closest distance to " OD2 ASP A 171 " =    1.762
peak=   -3.281 closest distance to " CG2 THR A  31 " =    2.429
peak=   -3.281 closest distance to " O   HOH Z 389 " =    5.038
peak=   -3.278 closest distance to " O   HOH Z 181 " =    2.066
peak=   -3.277 closest distance to " CZ  PHE A  38 " =    2.326
peak=   -3.276 closest distance to " CG2AVAL A  41 " =    2.698
peak=   -3.270 closest distance to " OG  SER A 245 " =    1.457
peak=   -3.269 closest distance to " O   HOH Z 308 " =    2.041
peak=   -3.268 closest distance to " O   HOH Z 401 " =    1.167
peak=   -3.263 closest distance to " CD  GLN A  77 " =    1.195
peak=   -3.259 closest distance to " CE1 PHE A  38 " =    2.507
peak=   -3.259 closest distance to " O   HOH Z 313 " =    1.430
peak=   -3.257 closest distance to " O   HOH Z  22 " =    2.656
peak=   -3.256 closest distance to " O   HOH Z 368 " =    1.697
peak=   -3.254 closest distance to " O   HOH Z 411 " =    5.115
peak=   -3.252 closest distance to " O   HOH Z 385 " =    0.829
peak=   -3.240 closest distance to " O   HOH Z 114 " =    1.928
peak=   -3.240 closest distance to " OE1 GLN A 183 " =    1.622
peak=   -3.237 closest distance to " CD1 ILE A  33 " =    1.882
peak=   -3.234 closest distance to " N   ARG A 138 " =    1.654
peak=   -3.232 closest distance to " O   GLU A  44 " =    1.557
peak=   -3.232 closest distance to " O   HOH Z  73 " =    2.280
peak=   -3.227 closest distance to " O   GLN A 240 " =    3.171
peak=   -3.218 closest distance to " N   TYR A 172 " =    1.430
peak=   -3.215 closest distance to " CG1AVAL A  72 " =    2.229
peak=   -3.215 closest distance to " CG2 ILE A 120 " =    1.636
peak=   -3.213 closest distance to " OD2 ASP A 272 " =    1.551
peak=   -3.209 closest distance to " CA  HIS A  86 " =    2.100
peak=   -3.209 closest distance to " CA  ASN A 110 " =    0.990
peak=   -3.206 closest distance to " O   HOH Z 201 " =    1.484
peak=   -3.205 closest distance to " CB  ALA A   7 " =    1.938
peak=   -3.204 closest distance to " N   GLY A 118 " =    1.242
peak=   -3.199 closest distance to " O   HOH Z  66 " =    1.218
peak=   -3.197 closest distance to " O   HOH Z 135 " =    1.284
peak=   -3.196 closest distance to " O   HOH Z 383 " =    2.322
peak=   -3.192 closest distance to " O   HOH Z  60 " =    1.813
peak=   -3.191 closest distance to " ND2 ASN A  60 " =    4.028
peak=   -3.182 closest distance to " C   SER A 276 " =    1.761
peak=   -3.170 closest distance to " O   HOH Z 376 " =    2.369
peak=   -3.170 closest distance to " O   HOH Z 365 " =    1.884
peak=   -3.170 closest distance to " CG  LEU A 282 " =    2.504
peak=   -3.168 closest distance to " OH  TYR A 169 " =    1.092
peak=   -3.168 closest distance to " CD1 PHE A  59 " =    1.736
peak=   -3.166 closest distance to " CG2BVAL A  41 " =    2.202
peak=   -3.164 closest distance to " CB  ALA A 160 " =    2.176
peak=   -3.162 closest distance to " O   HOH Z 166 " =    1.514
peak=   -3.159 closest distance to " O   GLY A  80 " =    2.541
peak=   -3.158 closest distance to " CD2 HIS A 207 " =    2.284
peak=   -3.158 closest distance to " CE BMET A  47 " =    1.178
peak=   -3.158 closest distance to " O   HOH Z  10 " =    1.465
peak=   -3.155 closest distance to " O   HOH Z 275 " =    1.672
peak=   -3.154 closest distance to " CD  GLU A  44 " =    1.085
peak=   -3.152 closest distance to " N   ILE A 120 " =    1.156
peak=   -3.152 closest distance to " O   PRO A 243 " =    2.455
peak=   -3.149 closest distance to " CG  MET A  40 " =    2.469
peak=   -3.147 closest distance to " C   HIS A 108 " =    1.247
peak=   -3.146 closest distance to " CB  ASN A 301 " =    1.781
peak=   -3.144 closest distance to " CB  TRP A  85 " =    2.227
peak=   -3.141 closest distance to " CA  GLY A  98 " =    1.940
peak=   -3.140 closest distance to " O   HOH Z  52 " =    2.197
peak=   -3.138 closest distance to " OE1 GLN A 144 " =    1.343
peak=   -3.130 closest distance to " O   HOH Z 368 " =    1.348
peak=   -3.119 closest distance to " O   HOH Z 318 " =    1.886
peak=   -3.118 closest distance to " O   HOH Z 140 " =    1.274
peak=   -3.101 closest distance to " ND2 ASN A 173 " =    1.745
peak=   -3.098 closest distance to " O   HOH Z 368 " =    1.971
peak=   -3.093 closest distance to " N   LYS A 290 " =    1.343
peak=   -3.087 closest distance to " O   HOH Z 189 " =    3.868
peak=   -3.084 closest distance to " CD2 TYR A 172 " =    2.282
peak=   -3.080 closest distance to " CA  GLY A  57 " =    1.997
peak=   -3.077 closest distance to " CG  PRO A 213 " =    1.974
peak=   -3.075 closest distance to " NH2 ARG A 156 " =    2.432
peak=   -3.074 closest distance to " CG1 VAL A 296 " =    1.461
peak=   -3.070 closest distance to " C   ARG A  79 " =    2.589
peak=   -3.068 closest distance to " O   HOH Z 434 " =    1.843
peak=   -3.066 closest distance to " CG2 ILE A  20 " =    2.579
peak=   -3.033 closest distance to " O   HOH Z 244 " =    1.778

================= 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    :  0.5113 0.5034   6.311033e+00   6.295595e+00
   1_bss:  0.5032 0.4923   6.307775e+00   6.291580e+00
   1_xyz:  0.4401 0.4643   6.239059e+00   6.262275e+00
   1_adp:  0.4039 0.4665   6.199076e+00   6.263614e+00
   1_occ:  0.4036 0.4665   6.198386e+00   6.263417e+00
   2_bss:  0.4010 0.4641   6.200536e+00   6.263800e+00
   2_xyz:  0.3428 0.4156   6.084237e+00   6.193957e+00
   2_adp:  0.3252 0.4005   6.056992e+00   6.174512e+00
   2_occ:  0.3248 0.4005   6.057247e+00   6.175053e+00
   3_bss:  0.3244 0.3984   6.058446e+00   6.175151e+00
   3_xyz:  0.2533 0.3214   5.849940e+00   6.019066e+00
   3_adp:  0.2262 0.2970   5.768764e+00   5.959495e+00
   3_occ:  0.2260 0.2968   5.767582e+00   5.958707e+00
   4_bss:  0.2253 0.2957   5.768204e+00   5.958149e+00
   4_xyz:  0.1878 0.2474   5.601806e+00   5.810459e+00
   4_adp:  0.1788 0.2383   5.563336e+00   5.776104e+00
   4_occ:  0.1785 0.2379   5.562428e+00   5.775382e+00
   5_bss:  0.1786 0.2373   5.560517e+00   5.773166e+00
   5_xyz:  0.1519 0.2058   5.412305e+00   5.638276e+00
   5_adp:  0.1408 0.1947   5.353106e+00   5.584260e+00
   5_occ:  0.1407 0.1945   5.352655e+00   5.583975e+00
   5_bss:  0.1410 0.1944   5.352392e+00   5.583270e+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:  0.331   7.254   7.493   8.329  10.205   0.000   0.000   0.000
   1_xyz:  0.331   7.254   7.493   8.329  10.205   0.000   0.000   0.000
   1_adp:  0.331   7.254   7.493   8.329  10.205   0.000   0.000   0.000
   1_occ:  0.331   7.254   7.493   8.329  10.205   0.000   0.000   0.000
   2_bss:  0.348  46.633   3.792   4.098   5.701   0.000   0.000   0.000
   2_xyz:  0.348  46.633   3.792   4.098   5.701   0.000   0.000   0.000
   2_adp:  0.348  46.633   3.792   4.098   5.701   0.000   0.000   0.000
   2_occ:  0.348  46.633   3.792   4.098   5.701   0.000   0.000   0.000
   3_bss:  0.342  54.752   1.899   1.966   3.707   0.000   0.000   0.000
   3_xyz:  0.342  54.752   1.899   1.966   3.707   0.000   0.000   0.000
   3_adp:  0.342  54.752   1.899   1.966   3.707   0.000   0.000   0.000
   3_occ:  0.342  54.752   1.899   1.966   3.707   0.000   0.000   0.000
   4_bss:  0.318  57.555   0.405   0.285   1.996   0.000   0.000   0.000
   4_xyz:  0.318  57.555   0.405   0.285   1.996   0.000   0.000   0.000
   4_adp:  0.318  57.555   0.405   0.285   1.996   0.000   0.000   0.000
   4_occ:  0.318  57.555   0.405   0.285   1.996   0.000   0.000   0.000
   5_bss:  0.319  56.287   0.035  -0.368   1.696  -0.000   0.000   0.000
   5_xyz:  0.319  56.287   0.035  -0.368   1.696  -0.000   0.000   0.000
   5_adp:  0.319  56.287   0.035  -0.368   1.696  -0.000   0.000   0.000
   5_occ:  0.319  56.287   0.035  -0.368   1.696  -0.000   0.000   0.000
   5_bss:  0.320  63.923  -0.420  -0.822   1.242  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  64.880 0.3295  0.3974    81830.092
   1_bss:  63.139 0.3522  0.5460    80658.937
   1_xyz:  57.743 0.4205  0.6323    68195.741
   1_adp:  57.298 0.4261  0.7193    68410.349
   1_occ:  57.244 0.4268  0.7202    68408.422
   2_bss:  57.054 0.4292  0.6359    68065.920
   2_xyz:  47.840 0.5451  0.8018    50601.101
   2_adp:  45.435 0.5755  0.8470    47225.035
   2_occ:  45.554 0.5740  0.8437    47304.167
   3_bss:  45.400 0.5759  0.7903    47144.906
   3_xyz:  34.295 0.7073  0.9434    28465.589
   3_adp:  30.734 0.7485  0.9684    23870.070
   3_occ:  30.691 0.7489  0.9683    23763.753
   4_bss:  30.628 0.7496  0.9153    23745.657
   4_xyz:  24.963 0.8109  0.9592    16196.937
   4_adp:  23.712 0.8244  0.9591    15061.585
   4_occ:  23.678 0.8247  0.9590    15010.562
   5_bss:  23.592 0.8254  0.9446    14874.975
   5_xyz:  19.934 0.8617  0.9667    10949.479
   5_adp:  18.596 0.8746  0.9633     9765.363
   5_occ:  18.583 0.8747  0.9632     9747.609
   5_bss:  18.556 0.8750  0.9632     9711.783
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.089   5.3998e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.089   5.3998e+01
   1_xyz:   1.839  0.015  0.115 18.764  0.007  4.107   1.6584e-01
   1_adp:   1.839  0.015  0.115 18.764  0.007  4.107   1.6584e-01
   1_occ:   1.839  0.015  0.115 18.764  0.007  4.107   1.6584e-01
   2_bss:   1.839  0.015  0.115 18.764  0.007  4.107   1.6584e-01
   2_xyz:   1.204  0.009  0.082 16.945  0.005  4.107   9.2935e-02
   2_adp:   1.204  0.009  0.082 16.945  0.005  4.107   9.2935e-02
   2_occ:   1.204  0.009  0.082 16.945  0.005  4.107   9.2935e-02
   3_bss:   1.204  0.009  0.082 16.945  0.005  4.107   9.2935e-02
   3_xyz:   1.294  0.010  0.093 16.243  0.006  4.129   1.0562e-01
   3_adp:   1.294  0.010  0.093 16.243  0.006  4.129   1.0562e-01
   3_occ:   1.294  0.010  0.093 16.243  0.006  4.129   1.0562e-01
   4_bss:   1.294  0.010  0.093 16.243  0.006  4.129   1.0562e-01
   4_xyz:   0.938  0.006  0.068 15.219  0.004  4.120   5.7482e-02
   4_adp:   0.938  0.006  0.068 15.219  0.004  4.120   5.7482e-02
   4_occ:   0.938  0.006  0.068 15.219  0.004  4.120   5.7482e-02
   5_bss:   0.938  0.006  0.068 15.219  0.004  4.120   5.7482e-02
   5_xyz:   1.053  0.008  0.079 15.183  0.003  4.130   6.5133e-02
   5_adp:   1.053  0.008  0.079 15.183  0.003  4.130   6.5133e-02
   5_occ:   1.053  0.008  0.079 15.183  0.003  4.130   6.5133e-02
   5_bss:   1.053  0.008  0.079 15.183  0.003  4.130   6.5133e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9991e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9991e+00
   1_xyz:  14.425  0.202  0.459 85.602  0.033  2.125   1.1344e-01
   1_adp:  14.425  0.202  0.459 85.602  0.033  2.125   1.1344e-01
   1_occ:  14.425  0.202  0.459 85.602  0.033  2.125   1.1344e-01
   2_bss:  14.425  0.202  0.459 85.602  0.033  2.125   1.1344e-01
   2_xyz:   6.297  0.079  0.276 87.464  0.041  2.048   8.0564e-02
   2_adp:   6.297  0.079  0.276 87.464  0.041  2.048   8.0564e-02
   2_occ:   6.297  0.079  0.276 87.464  0.041  2.048   8.0564e-02
   3_bss:   6.297  0.079  0.276 87.464  0.041  2.048   8.0564e-02
   3_xyz:   7.674  0.073  0.413 84.287  0.053  2.156   2.1078e-01
   3_adp:   7.674  0.073  0.413 84.287  0.053  2.156   2.1078e-01
   3_occ:   7.674  0.073  0.413 84.287  0.053  2.156   2.1078e-01
   4_bss:   7.674  0.073  0.413 84.287  0.053  2.156   2.1078e-01
   4_xyz:   7.292  0.053  0.235 86.803  0.036  2.363   4.6571e-02
   4_adp:   7.292  0.053  0.235 86.803  0.036  2.363   4.6571e-02
   4_occ:   7.292  0.053  0.235 86.803  0.036  2.363   4.6571e-02
   5_bss:   7.292  0.053  0.235 86.803  0.036  2.363   4.6571e-02
   5_xyz:   7.868  0.064  0.331 79.643  0.027  2.295   4.3726e-02
   5_adp:   7.868  0.064  0.331 79.643  0.027  2.295   4.3726e-02
   5_occ:   7.868  0.064  0.331 79.643  0.027  2.295   4.3726e-02
   5_bss:   7.868  0.064  0.331 79.643  0.027  2.295   4.3726e-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:  79.99   0.00  16.94  79.99   0.00  15.55  77.67   0.00  24.52
   1_occ:  79.99   0.00  16.94  79.99   0.00  15.55  77.67   0.00  24.52
   2_bss:  79.99   0.00  16.94  79.99   0.00  15.55  77.67   0.00  24.52
   2_xyz:  79.99   0.00  16.94  79.99   0.00  15.55  77.67   0.00  24.52
   2_adp:  87.27   0.00  16.46  68.51   0.00  14.00  87.27   0.00  29.85
   2_occ:  87.27   0.00  16.46  68.51   0.00  14.00  87.27   0.00  29.85
   3_bss:  87.27   0.00  16.46  68.51   0.00  14.00  87.27   0.00  29.85
   3_xyz:  87.27   0.00  16.46  68.51   0.00  14.00  87.27   0.00  29.85
   3_adp:  83.92   0.00  16.10  77.06   0.00  12.26  83.92   0.00  37.03
   3_occ:  83.92   0.00  16.10  77.06   0.00  12.26  83.92   0.00  37.03
   4_bss:  83.92   0.00  16.10  77.06   0.00  12.26  83.92   0.00  37.03
   4_xyz:  83.92   0.00  16.10  77.06   0.00  12.26  83.92   0.00  37.03
   4_adp: 142.31   0.00  15.78 142.31   0.00  11.72  83.93   2.82  37.89
   4_occ: 142.31   0.00  15.78 142.31   0.00  11.72  83.93   2.82  37.89
   5_bss: 142.31   0.00  15.78 142.31   0.00  11.72  83.93   2.82  37.89
   5_xyz: 142.31   0.00  15.78 142.31   0.00  11.72  83.93   2.82  37.89
   5_adp:  93.63   0.00  16.47  91.10   0.00  11.28  93.63   3.95  44.74
   5_occ:  93.63   0.00  16.47  91.10   0.00  11.28  93.63   3.95  44.74
   5_bss:  94.09   0.45  16.92  91.55   0.45  11.73  94.09   4.40  45.20
------------------------------------------------------------------------
 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:    1.305    0.017    0.419
   1_adp:    1.305    0.017    0.419
   1_occ:    1.305    0.017    0.419
   2_bss:    1.305    0.017    0.419
   2_xyz:    1.742    0.014    0.578
   2_adp:    1.742    0.014    0.578
   2_occ:    1.742    0.014    0.578
   3_bss:    1.742    0.014    0.578
   3_xyz:    1.815    0.070    0.737
   3_adp:    1.815    0.070    0.737
   3_occ:    1.815    0.070    0.737
   4_bss:    1.815    0.070    0.737
   4_xyz:    1.875    0.017    0.813
   4_adp:    1.875    0.017    0.813
   4_occ:    1.875    0.017    0.813
   5_bss:    1.875    0.017    0.813
   5_xyz:    1.971    0.085    0.866
   5_adp:    1.971    0.085    0.866
   5_occ:    1.971    0.085    0.866
   5_bss:    1.971    0.085    0.866
------------------------------------------------------------------------

CPU time actual refinement: 361.14


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_988/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_988/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_988/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_988/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_988/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 360.99 
  Macro-tasks:
    bulk solvent and scale       = 41.64  
    individual site refinement   = 156.42 
    weights calculation          = 33.20  
    collect and process          = 6.42   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 237.81 
  Micro-tasks:
    mask                            = 2.97   
    f_calc                          = 115.97 
    alpha_beta                      = 8.07   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 126.06 
    fmodel                         = 7.22   
    r_factors                      = 0.16   
    phase_errors                   = 9.97   
    foms                           = 0.33   
    TOTAL for micro-tasks          = 271.90 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.077 micro seconds
Total CPU time: 6.24 minutes
from_scatterers_fft:    630 calls, 115.62 s
gradients_fft:          576 calls, 112.76 s

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

# Date 2008-01-16 Time 02:55:53 PST -0800 (1200480953.25 s)
Start R-work = 0.5113, R-free = 0.5034 (no bulk solvent and anisotropic scale)
Final R-work = 0.1564, R-free = 0.2099 (no bulk solvent and anisotropic scale)

Start R-work = 0.5032, R-free = 0.4923
Final R-work = 0.1410, R-free = 0.1944