# Date 2008-01-16 Time 02:06:53 PST -0800 (1200478013.00 s)
#phil __OFF__

Command line arguments: "../693.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 18612
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 693

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.25, 47.6339, 84.2302, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 2.76, per 1000 atoms: 0.98


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.25, 47.6339, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8895 1.9515
Completeness in resolution range: 0.92615
Completeness with d_max=infinity: 0.9234

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.8895
                             d_min =   1.9515

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.25, 47.6339, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8895 1.9515
Completeness in resolution range: 0.92615
Completeness with d_max=infinity: 0.9234

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.8899 -  4.1764 [2225/2254]  2002   223  10.0%
  bin  2:  4.1764 -  3.3271 [2123/2146]  1911   212  10.0%
  bin  3:  3.3271 -  2.9101 [2099/2124]  1891   208   9.9%
  bin  4:  2.9101 -  2.6456 [2081/2098]  1874   207   9.9%
  bin  5:  2.6456 -  2.4569 [2084/2127]  1876   208  10.0%
  bin  6:  2.4569 -  2.3126 [2048/2076]  1848   200   9.8%
  bin  7:  2.3126 -  2.1972 [2042/2078]  1836   206  10.1%
  bin  8:  2.1972 -  2.1018 [2046/2088]  1836   210  10.3%
  bin  9:  2.1018 -  2.0211 [2014/2074]  1812   202  10.0%
  bin 10:  2.0211 -  1.9515 [ 827/2086]   744    83  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_693/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.12 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.47 -     2.15: 22
        2.15 -     2.84: 1065
        2.84 -     3.53: 4411
        3.53 -     4.21: 9349
        4.21 -     4.90: 13648
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.466 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.534 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 113 " - " O   HOH Z 350 "  1.627 3.040 -x+1/2,-y+1,z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.695 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 324 " - " O   HOH Z 396 "  1.773 3.040 -x,y-1/2,-z+1/2
  ... (remaining 28490 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_693/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_693/model_refine_001.geo

CPU time processing inputs: 7.83


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.25 47.63395 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4905   r_free= 0.4942   ksol= 0.00   Bsol= 0.00   scale= 0.788    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.293568                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8899 -  4.6584 0.99   1442  163 0.4047 0.4042      6.6173      6.6272|
|  2:  4.6584 -  3.7164 0.99   1380  148 0.4143 0.4331      6.8165      6.8218|
|  3:  3.7164 -  3.2522 0.99   1365  153 0.4543 0.4344      6.6849      6.7337|
|  4:  3.2522 -  2.9574 0.99   1351  149 0.4677 0.4812      6.5227      6.5179|
|  5:  2.9574 -  2.7469 0.99   1332  148 0.5162 0.5515      6.3774      6.3621|
|  6:  2.7469 -  2.5858 0.99   1344  150 0.5134 0.5261      6.2726      6.2184|
|  7:  2.5858 -  2.4569 0.98   1340  147 0.5272 0.4537      6.2713      6.1738|
|  8:  2.4569 -  2.3504 0.98   1302  147 0.5413 0.5454      6.1498       6.184|
|  9:  2.3504 -  2.2602 0.99   1339  147 0.5545 0.5453      6.1505      6.1516|
| 10:  2.2602 -  2.1825 0.98   1307  146 0.5338 0.5627      6.0892      6.1308|
| 11:  2.1825 -  2.1144 0.97   1313  143 0.5323 0.5190      6.0315      5.9961|
| 12:  2.1144 -  2.0541 0.98   1306  148 0.5443 0.5953      5.9437      5.9925|
| 13:  2.0541 -  2.0002 0.89   1173  134 0.5528 0.5468      5.8814      5.8286|
| 14:  2.0002 -  1.9515 0.25    336   36 0.5680 0.5747      5.8316      5.7623|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8899 -  4.6584  1442   163  0.67  36.49   0.79     0.70      78274.84|
|  2:  4.6584 -  3.7164  1380   148  0.67  37.73   0.87     0.74     117052.58|
|  3:  3.7164 -  3.2522  1365   153  0.55  47.89   0.82     0.67     128629.29|
|  4:  3.2522 -  2.9574  1351   149  0.45  55.86   0.80     0.56     114424.24|
|  5:  2.9574 -  2.7469  1332   148  0.36  62.92   0.73     0.45      92872.18|
|  6:  2.7469 -  2.5858  1344   150  0.37  62.44   0.73     0.44      74466.74|
|  7:  2.5858 -  2.4569  1340   147  0.38  61.31   0.74     0.43      63948.40|
|  8:  2.4569 -  2.3504  1302   147  0.34  64.44   0.70     0.41      59324.09|
|  9:  2.3504 -  2.2602  1339   147  0.27  70.13   0.73     0.32      58677.28|
| 10:  2.2602 -  2.1825  1307   146  0.19  75.58   0.75     0.24      58477.28|
| 11:  2.1825 -  2.1144  1313   143  0.15  79.14   0.77     0.19      55598.83|
| 12:  2.1144 -  2.0541  1306   148  0.13  80.07   0.73     0.18      51278.07|
| 13:  2.0541 -  2.0002  1173   134  0.15  78.61   0.72     0.21      42829.55|
| 14:  2.0002 -  1.9515   336    36  0.19  75.62   0.68     0.25      35512.88|
|alpha:            min =        0.18 max =            0.74 mean =         0.43|
|beta:             min =    35512.88 max =       128629.29 mean =     76485.05|
|figures of merit: min =        0.00 max =            1.00 mean =         0.36|
|phase err.(work): min =        0.00 max =           90.00 mean =        62.28|
|phase err.(test): min =        0.00 max =           89.89 mean =        62.67|
|-----------------------------------------------------------------------------|

============================== 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 = 16.944152             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.347   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.661856              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.378   (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 |  1.023 -  1.411:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.411 -  1.799:       13 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.799 -  2.186:       98 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.186 -  2.574:      544 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.574 -  2.962:     1318 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.962 -  3.349:     2484 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.349 -  3.737:     3969 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.737 -  4.125:     5174 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.125 -  4.512:     6819 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.512 -  4.900:     8123 |
|-----------------------------------------------------------------------------|
|-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 |       53.420 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.090    4.900  1.023 |       2.204 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4958   r_free= 0.5000   ksol= 0.00   Bsol= 0.00   scale= 0.758    |
|                                                                             |
| 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: 6.294594                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4834   r_free= 0.4840   ksol= 0.35   Bsol= 18.06   scale= 0.979   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.27,9.80,8.67,0.00,0.00,0.00); trace/3= 8.25                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.292220                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.659880             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.449   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.375234              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.672   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4834      final r-factor (work) = 0.4221          |
| start r-factor (free) = 0.4840      final r-factor (free) = 0.4410          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 96.3858 = 13.66 * 0.50 * 6.2909 + 1.00 * 53.4196                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.6604 = 13.66 * 0.50 * 6.2245 + 1.00 * 0.1474                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4221      final r-factor (work) = 0.3821          |
| start r-factor (free) = 0.4410      final r-factor (free) = 0.4311          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.5745 = 1.38 * 1.00 * 6.2245 + 1.00 * 0.0143                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.5007 = 1.38 * 1.00 * 6.1683 + 1.00 * 0.0179                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    85.91   14.60    None  None   None       |
|    all(noH): 2823   0      0.00    85.91   14.60    None  None   None       |
|    Sol.    : 438    0      0.00    85.91   26.05    None  None   None       |
|    Mac.    : 2385   0      0.00    78.65   12.50    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 -   8.591: 1115   |   5:    42.955 -  51.546:   55        |
|      1:     8.591 -  17.182:  816   |   6:    51.546 -  60.137:   30        |
|      2:    17.182 -  25.773:  440   |   7:    60.137 -  68.728:   13        |
|      3:    25.773 -  34.364:  232   |   8:    68.728 -  77.319:   10        |
|      4:    34.364 -  42.955:  107   |   9:    77.319 -  85.910:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3821 r_free = 0.4311             target_work(ml) = 6.159         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3816 r_free = 0.4310             target_work(ml) = 6.158         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3816   r_free= 0.4310   ksol= 0.35   Bsol= 18.06   scale= 1.102   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.27,9.80,8.67,0.00,0.00,0.00); trace/3= 8.25                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.158213                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3794   r_free= 0.4279   ksol= 0.32   Bsol= 37.50   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.79,6.14,5.71,0.00,0.00,0.00); trace/3= 4.88                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.159101                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.031280             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.666  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.674730              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.548  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3794      final r-factor (work) = 0.2999          |
| start r-factor (free) = 0.4279      final r-factor (free) = 0.3625          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 37.2323 = 12.03 * 0.50 * 6.1647 + 1.00 * 0.1474                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 36.6185 = 12.03 * 0.50 * 6.0694 + 1.00 * 0.1073                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2999      final r-factor (work) = 0.2766          |
| start r-factor (free) = 0.3625      final r-factor (free) = 0.3422          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1138 = 0.67 * 1.00 * 6.0694 + 1.00 * 0.0186                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0288 = 0.67 * 1.00 * 5.9459 + 1.00 * 0.0169                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    84.16   14.92    None  None   None       |
|    all(noH): 2823   0      0.00    84.16   14.92    None  None   None       |
|    Sol.    : 438    0      0.00    84.16   32.12    None  None   None       |
|    Mac.    : 2385   0      0.00    75.17   11.76    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 -   8.416: 1098   |   5:    42.079 -  50.495:   80        |
|      1:     8.416 -  16.832:  853   |   6:    50.495 -  58.911:   44        |
|      2:    16.832 -  25.248:  368   |   7:    58.911 -  67.327:   15        |
|      3:    25.248 -  33.663:  224   |   8:    67.327 -  75.742:    8        |
|      4:    33.663 -  42.079:  130   |   9:    75.742 -  84.158:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2766 r_free = 0.3422             target_work(ml) = 5.920         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2763 r_free = 0.3422             target_work(ml) = 5.919         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2763   r_free= 0.3422   ksol= 0.32   Bsol= 37.50   scale= 1.076   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.79,6.14,5.71,0.00,0.00,0.00); trace/3= 4.88                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.39 A                  |
| x-ray target function (ml) for work reflections: 5.919020                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2731   r_free= 0.3388   ksol= 0.31   Bsol= 47.79   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.04,2.79,2.59,0.00,0.00,0.00); trace/3= 2.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.39 A                  |
| x-ray target function (ml) for work reflections: 5.917987                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.854647              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.150   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.506903              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 103.020  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2731      final r-factor (work) = 0.1990          |
| start r-factor (free) = 0.3388      final r-factor (free) = 0.2549          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.5003 = 6.85 * 0.50 * 5.9501 + 1.00 * 0.1073                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.9759 = 6.85 * 0.50 * 5.8055 + 1.00 * 0.0785                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1990      final r-factor (work) = 0.1768          |
| start r-factor (free) = 0.2549      final r-factor (free) = 0.2317          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.9559 = 0.51 * 1.00 * 5.8055 + 1.00 * 0.0131                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.8515 = 0.51 * 1.00 * 5.5927 + 1.00 * 0.0166                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.35  14.81    None  None   None       |
|    all(noH): 2823   0      0.00    102.35  14.81    None  None   None       |
|    Sol.    : 438    0      3.48    78.67   37.33    None  None   None       |
|    Mac.    : 2385   0      0.00    102.35  10.67    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.235: 1536   |   5:    51.177 -  61.412:   64        |
|      1:    10.235 -  20.471:  678   |   6:    61.412 -  71.647:   25        |
|      2:    20.471 -  30.706:  214   |   7:    71.647 -  81.883:    7        |
|      3:    30.706 -  40.941:  156   |   8:    81.883 -  92.118:    0        |
|      4:    40.941 -  51.177:  142   |   9:    92.118 - 102.353:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1768 r_free = 0.2317             target_work(ml) = 5.543         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1765 r_free = 0.2316             target_work(ml) = 5.542         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1765   r_free= 0.2316   ksol= 0.31   Bsol= 47.79   scale= 1.030   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.04,2.79,2.59,0.00,0.00,0.00); trace/3= 2.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.541575                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1758   r_free= 0.2305   ksol= 0.32   Bsol= 42.05   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.30,1.64,1.34,0.00,0.00,0.00); trace/3= 1.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.539949                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.783602              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.040  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.011519              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 105.761  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1758      final r-factor (work) = 0.1409          |
| start r-factor (free) = 0.2305      final r-factor (free) = 0.1900          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.6655 = 3.78 * 0.50 * 5.5963 + 1.00 * 0.0785                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.3802 = 3.78 * 0.50 * 5.4523 + 1.00 * 0.0656                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1409      final r-factor (work) = 0.1318          |
| start r-factor (free) = 0.1900      final r-factor (free) = 0.1813          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.5285 = 1.01 * 1.00 * 5.4523 + 1.00 * 0.0134                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.3862 = 1.01 * 1.00 * 5.3121 + 1.00 * 0.0129                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.17  15.24    None  None   None       |
|    all(noH): 2823   0      0.00    102.17  15.24    None  None   None       |
|    Sol.    : 438    0      3.68    84.93   41.52    None  None   None       |
|    Mac.    : 2385   0      0.00    102.17  10.41    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.217: 1592   |   5:    51.084 -  61.301:   95        |
|      1:    10.217 -  20.434:  665   |   6:    61.301 -  71.518:   52        |
|      2:    20.434 -  30.651:  183   |   7:    71.518 -  81.735:   24        |
|      3:    30.651 -  40.867:  100   |   8:    81.735 -  91.952:    4        |
|      4:    40.867 -  51.084:  105   |   9:    91.952 - 102.169:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1318 r_free = 0.1813             target_work(ml) = 5.289         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1317 r_free = 0.1812             target_work(ml) = 5.289         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1317   r_free= 0.1812   ksol= 0.32   Bsol= 42.05   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.30,1.64,1.34,0.00,0.00,0.00); trace/3= 1.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.289102                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1323   r_free= 0.1823   ksol= 0.32   Bsol= 46.07   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.32,1.35,1.05,0.00,0.00,0.00); trace/3= 0.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.292893                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.850590              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 129.567  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.243027              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 134.768  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1323      final r-factor (work) = 0.1253          |
| start r-factor (free) = 0.1823      final r-factor (free) = 0.1739          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.9820 = 1.85 * 0.50 * 5.3134 + 1.00 * 0.0656                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.9351 = 1.85 * 0.50 * 5.2733 + 1.00 * 0.0558                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1253      final r-factor (work) = 0.1249          |
| start r-factor (free) = 0.1739      final r-factor (free) = 0.1703          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.2944 = 0.24 * 1.00 * 5.2733 + 1.00 * 0.0128                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3003 = 0.24 * 1.00 * 5.2505 + 1.00 * 0.0243                               |
|-----------------------------------------------------------------------------|
| number of iterations = 8       |    number of function evaluations = 13     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.99  14.94    None  None   None       |
|    all(noH): 2823   0      0.00    101.99  14.94    None  None   None       |
|    Sol.    : 438    0      3.16    83.94   40.56    None  None   None       |
|    Mac.    : 2385   0      0.00    101.99  10.23    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.199: 1646   |   5:    50.995 -  61.194:   92        |
|      1:    10.199 -  20.398:  637   |   6:    61.194 -  71.393:   48        |
|      2:    20.398 -  30.597:  160   |   7:    71.393 -  81.592:   22        |
|      3:    30.597 -  40.796:  110   |   8:    81.592 -  91.791:    4        |
|      4:    40.796 -  50.995:  101   |   9:    91.791 - 101.990:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1249 r_free = 0.1703             target_work(ml) = 5.240         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1247 r_free = 0.1702             target_work(ml) = 5.239         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1247   r_free= 0.1702   ksol= 0.32   Bsol= 46.07   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.32,1.35,1.05,0.00,0.00,0.00); trace/3= 0.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.239356                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8899 -  4.6584 0.99   1442  163 0.0987 0.1207      5.3756      5.5178|
|  2:  4.6584 -  3.7164 0.99   1380  148 0.0914 0.1196      5.4794      5.7106|
|  3:  3.7164 -  3.2522 0.99   1365  153 0.1174 0.1731      5.5485       5.923|
|  4:  3.2522 -  2.9574 0.99   1351  149 0.1408 0.1648      5.5446       5.694|
|  5:  2.9574 -  2.7469 0.99   1332  148 0.1471 0.1761      5.4151      5.5339|
|  6:  2.7469 -  2.5858 0.99   1344  150 0.1437 0.2293      5.3377      5.6336|
|  7:  2.5858 -  2.4569 0.98   1340  147 0.1409 0.1790      5.2689       5.445|
|  8:  2.4569 -  2.3504 0.98   1302  147 0.1346 0.1767      5.1605      5.3439|
|  9:  2.3504 -  2.2602 0.99   1339  147 0.1286 0.1948      5.0982      5.3445|
| 10:  2.2602 -  2.1825 0.98   1307  146 0.1282 0.1911      5.0681      5.3728|
| 11:  2.1825 -  2.1144 0.97   1313  143 0.1307 0.1919      5.0181      5.2639|
| 12:  2.1144 -  2.0541 0.98   1306  148 0.1312 0.1904      4.9521      5.1749|
| 13:  2.0541 -  2.0002 0.89   1173  134 0.1305 0.1891      4.8715      5.0539|
| 14:  2.0002 -  1.9515 0.25    336   36 0.1249 0.2015      4.7773      5.1575|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8899 -  4.6584  1442   163  0.94   8.94   0.97     0.96       7059.78|
|  2:  4.6584 -  3.7164  1380   148  0.95   8.43   1.02     0.99       9440.48|
|  3:  3.7164 -  3.2522  1365   153  0.92  12.92   1.03     1.03      12167.02|
|  4:  3.2522 -  2.9574  1351   149  0.90  15.80   1.01     0.99      12002.90|
|  5:  2.9574 -  2.7469  1332   148  0.88  18.25   1.00     0.97      10090.82|
|  6:  2.7469 -  2.5858  1344   150  0.88  18.36   0.99     0.97       9134.23|
|  7:  2.5858 -  2.4569  1340   147  0.89  17.76   0.99     0.95       7619.46|
|  8:  2.4569 -  2.3504  1302   147  0.89  17.88   1.01     0.97       6555.26|
|  9:  2.3504 -  2.2602  1339   147  0.89  17.37   1.00     0.97       5751.81|
| 10:  2.2602 -  2.1825  1307   146  0.89  17.27   1.00     0.97       5493.85|
| 11:  2.1825 -  2.1144  1313   143  0.88  18.02   1.00     0.96       5035.85|
| 12:  2.1144 -  2.0541  1306   148  0.90  17.19   1.00     0.99       4495.27|
| 13:  2.0541 -  2.0002  1173   134  0.88  18.28   1.00     0.99       3904.66|
| 14:  2.0002 -  1.9515   336    36  0.87  18.82   0.99     0.95       3327.44|
|alpha:            min =        0.95 max =            1.03 mean =         0.98|
|beta:             min =     3327.44 max =        12167.02 mean =      7575.59|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.95 mean =        15.84|
|phase err.(test): min =        0.00 max =           89.87 mean =        15.28|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1247   r_free= 0.1701   ksol= 0.32   Bsol= 46.97   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.59,0.44,0.14,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.239425                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1247   r_free= 0.1701   ksol= 0.32   Bsol= 46.97   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.59,0.44,0.14,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.239425                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8899 -  4.6584 0.99   1442  163 0.0987 0.1209      5.3767      5.5182|
|  2:  4.6584 -  3.7164 0.99   1380  148 0.0913 0.1195      5.4791      5.7098|
|  3:  3.7164 -  3.2522 0.99   1365  153 0.1174 0.1731      5.5482       5.923|
|  4:  3.2522 -  2.9574 0.99   1351  149 0.1408 0.1648      5.5446       5.694|
|  5:  2.9574 -  2.7469 0.99   1332  148 0.1471 0.1761      5.4151      5.5339|
|  6:  2.7469 -  2.5858 0.99   1344  150 0.1437 0.2293      5.3378      5.6336|
|  7:  2.5858 -  2.4569 0.98   1340  147 0.1410 0.1790       5.269       5.445|
|  8:  2.4569 -  2.3504 0.98   1302  147 0.1346 0.1767      5.1606       5.344|
|  9:  2.3504 -  2.2602 0.99   1339  147 0.1286 0.1948      5.0982      5.3445|
| 10:  2.2602 -  2.1825 0.98   1307  146 0.1282 0.1911      5.0682      5.3728|
| 11:  2.1825 -  2.1144 0.97   1313  143 0.1307 0.1919      5.0181      5.2639|
| 12:  2.1144 -  2.0541 0.98   1306  148 0.1312 0.1904      4.9521      5.1749|
| 13:  2.0541 -  2.0002 0.89   1173  134 0.1305 0.1891      4.8715      5.0539|
| 14:  2.0002 -  1.9515 0.25    336   36 0.1249 0.2015      4.7773      5.1575|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8899 -  4.6584  1442   163  0.94   8.95   0.98     0.96       7078.91|
|  2:  4.6584 -  3.7164  1380   148  0.95   8.43   1.02     0.99       9443.04|
|  3:  3.7164 -  3.2522  1365   153  0.92  12.90   1.03     1.03      12153.99|
|  4:  3.2522 -  2.9574  1351   149  0.90  15.80   1.01     0.99      12000.96|
|  5:  2.9574 -  2.7469  1332   148  0.88  18.25   1.00     0.97      10090.64|
|  6:  2.7469 -  2.5858  1344   150  0.88  18.36   0.99     0.97       9134.49|
|  7:  2.5858 -  2.4569  1340   147  0.89  17.76   0.99     0.95       7619.87|
|  8:  2.4569 -  2.3504  1302   147  0.89  17.88   1.01     0.97       6555.74|
|  9:  2.3504 -  2.2602  1339   147  0.89  17.37   1.00     0.97       5752.31|
| 10:  2.2602 -  2.1825  1307   146  0.89  17.27   1.00     0.97       5494.28|
| 11:  2.1825 -  2.1144  1313   143  0.88  18.02   1.00     0.96       5036.04|
| 12:  2.1144 -  2.0541  1306   148  0.90  17.19   1.00     0.99       4495.44|
| 13:  2.0541 -  2.0002  1173   134  0.88  18.29   1.00     0.99       3904.81|
| 14:  2.0002 -  1.9515   336    36  0.87  18.82   0.99     0.95       3327.57|
|alpha:            min =        0.95 max =            1.03 mean =         0.98|
|beta:             min =     3327.57 max =        12153.99 mean =      7576.38|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.89 mean =        15.84|
|phase err.(test): min =        0.00 max =           89.87 mean =        15.29|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.90    102.89  15.84    None  None   None       |
|    all(noH): 2823   0      0.90    102.89  15.84    None  None   None       |
|    Sol.    : 438    0      4.07    84.84   41.46    None  None   None       |
|    Mac.    : 2385   0      0.90    102.89  11.13    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:     0.904 -  11.103: 1646   |   5:    51.899 -  62.098:   92        |
|      1:    11.103 -  21.302:  637   |   6:    62.098 -  72.296:   48        |
|      2:    21.302 -  31.501:  160   |   7:    72.296 -  82.495:   22        |
|      3:    31.501 -  41.700:  110   |   8:    82.495 -  92.694:    4        |
|      4:    41.700 -  51.899:  101   |   9:    92.694 - 102.893:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 370         
Filter by distance & map next to the model:
   mapped sites are within: 0.594 - 5.818
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 368 from: 370
   mapped sites are within: 0.725 - 5.818

peak=    9.713 closest distance to " O   HOH Z 138 " =    1.342
peak=    9.443 closest distance to " CG2 VAL A 230 " =    1.446
peak=    8.900 closest distance to " O   HOH Z 120 " =    1.601
peak=    8.654 closest distance to " CG2 VAL A 296 " =    1.328
peak=    6.767 closest distance to " O   HOH Z 279 " =    1.405
peak=    5.964 closest distance to " O   HOH Z 278 " =    1.444
peak=    5.927 closest distance to " CG  LEU A   5 " =    1.358
peak=    5.914 closest distance to " O   HOH Z  37 " =    1.167
peak=    5.792 closest distance to " NH2 ARG A  56 " =    2.225
peak=    5.755 closest distance to " O   HOH Z  11 " =    1.376
peak=    5.713 closest distance to " O   HOH Z 277 " =    1.204
peak=    5.594 closest distance to " O   HOH Z 247 " =    1.477
peak=    5.535 closest distance to " O   HOH Z 199 " =    1.153
peak=    5.434 closest distance to " CD1AILE A 234 " =    1.117
peak=    5.428 closest distance to " O   HOH Z  48 " =    2.047
peak=    5.410 closest distance to " O   HOH Z 124 " =    1.671
peak=    5.343 closest distance to " CD2 LEU A   5 " =    1.216
peak=    5.260 closest distance to " O   HOH Z 210 " =    1.263
peak=    5.019 closest distance to " CG  PRO A  54 " =    1.250
peak=    4.961 closest distance to " O   HOH Z 132 " =    1.429
peak=    4.957 closest distance to " O   HOH Z 202 " =    1.417
peak=    4.941 closest distance to " CG  PRO A 198 " =    1.284
peak=    4.909 closest distance to " O   HOH Z 411 " =    3.545
peak=    4.895 closest distance to " O   HOH Z 316 " =    0.989
peak=    4.859 closest distance to " CB  GLN A 223 " =    1.392
peak=    4.745 closest distance to " O   HOH Z 192 " =    1.513
peak=    4.745 closest distance to " O   HOH Z 316 " =    2.241
peak=    4.741 closest distance to " CB  VAL A 230 " =    1.292
peak=    4.735 closest distance to " O   HOH Z 263 " =    1.438
peak=    4.711 closest distance to " C   PRO A 198 " =    1.525
peak=    4.702 closest distance to " O   HOH Z  43 " =    1.753
peak=    4.587 closest distance to " CB  SER A  63 " =    1.277
peak=    4.579 closest distance to " O   HOH Z 371 " =    3.280
peak=    4.556 closest distance to " O   HOH Z 389 " =    1.857
peak=    4.527 closest distance to " CG  PRO A 280 " =    0.725
peak=    4.527 closest distance to " O   HOH Z 126 " =    1.626
peak=    4.459 closest distance to " O   HOH Z  97 " =    1.741
peak=    4.452 closest distance to " O   HOH Z 154 " =    2.405
peak=    4.450 closest distance to " CA  ALA A  21 " =    1.244
peak=    4.434 closest distance to " O   HOH Z 221 " =    1.143
peak=    4.423 closest distance to " O   HOH Z 394 " =    1.596
peak=    4.423 closest distance to " O   HOH Z 134 " =    1.865
peak=    4.419 closest distance to " CG  PRO A 213 " =    1.292
peak=    4.396 closest distance to " O   HOH Z 155 " =    1.813
peak=    4.326 closest distance to " O   HOH Z 193 " =    1.834
peak=    4.317 closest distance to " CA  VAL A  41 " =    0.803
peak=    4.286 closest distance to " O   ASP A 132 " =    3.835
peak=    4.247 closest distance to " CD  ARG A 269 " =    0.966
peak=    4.241 closest distance to " O   SER A  87 " =    2.322
peak=    4.224 closest distance to " O   HOH Z 402 " =    1.517
peak=    4.220 closest distance to " CB  ARG A 275 " =    0.915
peak=    4.215 closest distance to " CB  TYR A 169 " =    0.932
peak=    4.214 closest distance to " O   HOH Z 108 " =    1.483
peak=    4.189 closest distance to " O   HOH Z  40 " =    1.691
peak=    4.185 closest distance to " O   HOH Z  80 " =    1.946
peak=    4.153 closest distance to " O   HOH Z  30 " =    1.439
peak=    4.144 closest distance to " CB  PRO A  54 " =    0.792
peak=    4.112 closest distance to " CA  TYR A  30 " =    1.006
peak=    4.110 closest distance to " CB  GLN A 183 " =    1.283
peak=    4.103 closest distance to " CD2 LEU A 228 " =    1.197
peak=    4.099 closest distance to " O   HOH Z 163 " =    1.554
peak=    4.097 closest distance to " O   HOH Z 326 " =    1.528
peak=    4.084 closest distance to " CB  TRP A 179 " =    1.279
peak=    4.083 closest distance to " O   HOH Z 423 " =    1.917
peak=    4.074 closest distance to " O   HOH Z 136 " =    1.328
peak=    4.073 closest distance to " O   HOH Z 137 " =    1.773
peak=    4.067 closest distance to " CG  PRO A 243 " =    1.194
peak=    4.058 closest distance to " O   HOH Z 232 " =    2.214
peak=    4.050 closest distance to " O   HOH Z 346 " =    1.588
peak=    4.047 closest distance to " O   GLY A  91 " =    1.293
peak=    4.040 closest distance to " O   HOH Z 331 " =    1.394
peak=    3.996 closest distance to " CB  ARG A 275 " =    1.206
peak=    3.988 closest distance to " O   HOH Z 133 " =    1.887
peak=    3.987 closest distance to " O   HOH Z 142 " =    1.617
peak=    3.977 closest distance to " O   HOH Z 214 " =    0.891
peak=    3.968 closest distance to " CG  LEU A 228 " =    1.361
peak=    3.965 closest distance to " CB  LEU A 228 " =    1.384
peak=    3.964 closest distance to " CB  SER A   3 " =    1.373
peak=    3.952 closest distance to " O   HOH Z 154 " =    1.456
peak=    3.933 closest distance to " CB  ILE A 199 " =    1.074
peak=    3.929 closest distance to " O   HOH Z 272 " =    1.977
peak=    3.925 closest distance to " O   HOH Z 426 " =    1.476
peak=    3.925 closest distance to " CG2 THR A 221 " =    1.131
peak=    3.917 closest distance to " CA  ASP A 191 " =    0.875
peak=    3.910 closest distance to " C   SER A  32 " =    1.154
peak=    3.905 closest distance to " O   HOH Z 427 " =    2.854
peak=    3.898 closest distance to " O   HOH Z 217 " =    1.749
peak=    3.898 closest distance to " CB  GLU A 152 " =    1.078
peak=    3.884 closest distance to " O   HOH Z 227 " =    1.897
peak=    3.878 closest distance to " O   HOH Z   9 " =    2.268
peak=    3.873 closest distance to " CB  ALA A 256 " =    1.024
peak=    3.869 closest distance to " NZ  LYS A 117 " =    3.075
peak=    3.869 closest distance to " O   HOH Z  67 " =    1.883
peak=    3.868 closest distance to " OE1 GLN A  58 " =    5.818
peak=    3.867 closest distance to " CB  PRO A 198 " =    1.045
peak=    3.862 closest distance to " CB  VAL A 265 " =    1.234
peak=    3.848 closest distance to " CG1 ILE A  33 " =    1.331
peak=    3.848 closest distance to " OD2 ASP A 286 " =    2.881
peak=    3.842 closest distance to " CG  GLN A  77 " =    0.791
peak=    3.822 closest distance to " O   HOH Z 112 " =    1.499
peak=    3.813 closest distance to " O   HOH Z 403 " =    1.812
peak=    3.813 closest distance to " CB  SER A 141 " =    1.040
peak=    3.808 closest distance to " OE1 GLN A  11 " =    1.854
peak=    3.806 closest distance to " O   HOH Z 369 " =    2.177
peak=    3.804 closest distance to " O   HOH Z 189 " =    2.644
peak=    3.804 closest distance to " CE  LYS A 119 " =    1.085
peak=    3.802 closest distance to " CG1 VAL A 153 " =    1.074
peak=    3.788 closest distance to " O   HOH Z 133 " =    1.909
peak=    3.783 closest distance to " CG AARG A 275 " =    1.055
peak=    3.780 closest distance to " O   HOH Z 227 " =    1.590
peak=    3.779 closest distance to " CB  ALA A 100 " =    1.327
peak=    3.779 closest distance to " O   HOH Z  48 " =    2.797
peak=    3.777 closest distance to " CA  ALA A 295 " =    1.043
peak=    3.777 closest distance to " CB  ASN A 148 " =    1.170
peak=    3.763 closest distance to " N   ASN A  39 " =    1.296
peak=    3.757 closest distance to " CB  GLU A 277 " =    3.617
peak=    3.751 closest distance to " O   HOH Z 260 " =    1.335
peak=    3.748 closest distance to " CG1BVAL A  72 " =    1.665
peak=    3.744 closest distance to " O   HOH Z  78 " =    2.153
peak=    3.741 closest distance to " O   HOH Z 128 " =    2.033
peak=    3.736 closest distance to " O   HOH Z 291 " =    1.444
peak=    3.736 closest distance to " O   HOH Z 130 " =    1.116
peak=    3.724 closest distance to " O   HOH Z 386 " =    2.248
peak=    3.712 closest distance to " CD2 LEU A 255 " =    1.207
peak=    3.711 closest distance to " O   HOH Z 126 " =    1.687
peak=    3.709 closest distance to " CD  ARG A 159 " =    0.770
peak=    3.700 closest distance to " O   HOH Z 150 " =    1.813
peak=    3.684 closest distance to " O   HOH Z 284 " =    2.989
peak=    3.683 closest distance to " CB  GLU A 128 " =    1.087
peak=    3.682 closest distance to " O   HOH Z 433 " =    1.424
peak=    3.676 closest distance to " CD  LYS A 119 " =    1.263
peak=    3.670 closest distance to " CB  GLN A  58 " =    0.798
peak=    3.666 closest distance to " NH2BARG A 102 " =    0.820
peak=    3.640 closest distance to " CA  ALA A 160 " =    0.874
peak=    3.633 closest distance to " O   HOH Z 377 " =    1.232
peak=    3.632 closest distance to " O   HOH Z 345 " =    3.034
peak=    3.632 closest distance to " CA  GLY A 211 " =    1.161
peak=    3.631 closest distance to " O   HOH Z  78 " =    1.773
peak=    3.629 closest distance to " O   HOH Z  88 " =    3.263
peak=    3.629 closest distance to " O   HOH Z 203 " =    1.655
peak=    3.625 closest distance to " O   HOH Z 344 " =    1.681
peak=    3.620 closest distance to " CA  THR A 221 " =    0.921
peak=    3.613 closest distance to " O   HOH Z 344 " =    2.708
peak=    3.609 closest distance to " N   HIS A 108 " =    1.883
peak=    3.606 closest distance to " O   HOH Z   4 " =    1.557
peak=    3.600 closest distance to " O   HOH Z 145 " =    2.059
peak=    3.598 closest distance to " CB  VAL A 296 " =    1.097
peak=    3.598 closest distance to " CB  ALA A 291 " =    1.255
peak=    3.594 closest distance to " O   HOH Z 406 " =    1.802
peak=    3.589 closest distance to " O   GLY A 211 " =    1.288
peak=    3.588 closest distance to " O   HOH Z 301 " =    1.631
peak=    3.583 closest distance to " O   HOH Z 236 " =    1.783
peak=    3.582 closest distance to " O   HOH Z  97 " =    2.496
peak=    3.578 closest distance to " OE1 GLU A   2 " =    2.066
peak=    3.576 closest distance to " O   HOH Z 194 " =    1.898
peak=    3.574 closest distance to " O   HOH Z 149 " =    2.177
peak=    3.573 closest distance to " O   HOH Z 114 " =    1.332
peak=    3.571 closest distance to " O   HOH Z  92 " =    1.085
peak=    3.566 closest distance to " O   HOH Z  63 " =    1.650
peak=    3.564 closest distance to " O   HOH Z 280 " =    1.608
peak=    3.562 closest distance to " CB  ARG A 102 " =    0.844
peak=    3.560 closest distance to " O   HOH Z 276 " =    1.439
peak=    3.558 closest distance to " OD1 ASP A 238 " =    0.876
peak=    3.551 closest distance to " O   HOH Z 217 " =    2.197
peak=    3.545 closest distance to " CG  ARG A  66 " =    1.028
peak=    3.545 closest distance to " CB  SER A  62 " =    0.848
peak=    3.542 closest distance to " NE1 TRP A 274 " =    0.849
peak=    3.541 closest distance to " OD1 ASN A  69 " =    2.420
peak=    3.537 closest distance to " O   HOH Z 236 " =    1.566
peak=    3.536 closest distance to " O   HOH Z 366 " =    2.914
peak=    3.533 closest distance to " NH1 ARG A  14 " =    1.063
peak=    3.527 closest distance to " O   HOH Z 261 " =    1.760
peak=    3.522 closest distance to " CB  VAL A 202 " =    1.547
peak=    3.521 closest distance to " O   HOH Z 284 " =    1.270
peak=    3.518 closest distance to " O   HOH Z  61 " =    1.440
peak=    3.513 closest distance to " O   HOH Z 152 " =    1.697
peak=    3.510 closest distance to " NH2 ARG A 156 " =    1.153
peak=    3.507 closest distance to " CA  LEU A 282 " =    1.151
peak=    3.507 closest distance to " O   HOH Z 352 " =    1.265
peak=    3.505 closest distance to " O   HOH Z 117 " =    1.719
peak=    3.501 closest distance to " O   HOH Z 205 " =    1.012
peak=    3.501 closest distance to " O   HOH Z  20 " =    1.837
peak=    3.493 closest distance to " O   HOH Z 180 " =    2.082
peak=    3.491 closest distance to " O   HOH Z  54 " =    1.537
peak=    3.489 closest distance to " O   HOH Z 118 " =    1.457
peak=    3.484 closest distance to " O   HOH Z 171 " =    2.869
peak=    3.483 closest distance to " C   ALA A 299 " =    0.922
peak=    3.483 closest distance to " CD1 LEU A 300 " =    1.109
peak=    3.481 closest distance to " O   ALA A 158 " =    1.261
peak=    3.480 closest distance to " NE2 GLN A  11 " =    0.995
peak=    3.475 closest distance to " CD2 HIS A  81 " =    1.296
peak=    3.472 closest distance to " CB AVAL A  41 " =    1.139
peak=    3.472 closest distance to " O   HOH Z 117 " =    0.927
peak=    3.471 closest distance to " O   HOH Z 102 " =    1.226
peak=    3.461 closest distance to " O   HOH Z 261 " =    1.720
peak=    3.456 closest distance to " O   HOH Z 374 " =    2.461
peak=    3.449 closest distance to " O   HOH Z 315 " =    2.048
peak=    3.449 closest distance to " O   HOH Z 214 " =    2.232
peak=    3.444 closest distance to " O   HOH Z  85 " =    1.364
peak=    3.429 closest distance to " O   HOH Z 295 " =    1.556
peak=    3.425 closest distance to " CA  VAL A 126 " =    0.949
peak=    3.424 closest distance to " NH1AARG A 145 " =    0.955
peak=    3.423 closest distance to " OG1 THR A 294 " =    2.185
peak=    3.421 closest distance to " O   HOH Z 431 " =    0.968
peak=    3.418 closest distance to " O   HOH Z 273 " =    2.489
peak=    3.418 closest distance to " CB  SER A 273 " =    0.882
peak=    3.418 closest distance to " NH2BARG A 145 " =    2.225
peak=    3.415 closest distance to " O   HOH Z 327 " =    1.598
peak=    3.409 closest distance to " O   HOH Z 408 " =    1.593
peak=    3.403 closest distance to " O   HOH Z  90 " =    3.220
peak=    3.399 closest distance to " CD BLYS A 290 " =    1.020
peak=    3.399 closest distance to " CB  ALA A  71 " =    1.272
peak=    3.398 closest distance to " CG1 ILE A 120 " =    1.110
peak=    3.397 closest distance to " O   HOH Z  66 " =    2.268
peak=    3.387 closest distance to " O   HOH Z  44 " =    2.463
peak=    3.386 closest distance to " NH1 ARG A 269 " =    0.884
peak=    3.379 closest distance to " CA  ALA A 158 " =    1.106
peak=    3.378 closest distance to " N   LYS A 166 " =    0.918
peak=    3.378 closest distance to " CB  ASP A 124 " =    0.848
peak=    3.375 closest distance to " O   HOH Z 208 " =    1.108
peak=    3.365 closest distance to " CD  PRO A  54 " =    1.059
peak=    3.363 closest distance to " O   HOH Z 417 " =    3.269
peak=    3.358 closest distance to " CB  THR A  31 " =    1.528
peak=    3.354 closest distance to " CA  LYS A 117 " =    1.285
peak=    3.353 closest distance to " NZ  LYS A  76 " =    1.170
peak=    3.353 closest distance to " O   HOH Z 120 " =    1.648
peak=    3.350 closest distance to " O   GLY A  23 " =    2.367
peak=    3.348 closest distance to " CD1 TRP A 266 " =    1.180
peak=    3.348 closest distance to " OG ASER A 134 " =    1.499
peak=    3.346 closest distance to " O   HOH Z 402 " =    2.836
peak=    3.341 closest distance to " O   HOH Z 426 " =    3.166
peak=    3.340 closest distance to " CG2 THR A  42 " =    0.772
peak=    3.340 closest distance to " O   GLY A  57 " =    2.274
peak=    3.339 closest distance to " CB  GLN A  73 " =    1.016
peak=    3.337 closest distance to " O   HOH Z 132 " =    3.065
peak=    3.334 closest distance to " O   HOH Z 174 " =    2.256
peak=    3.327 closest distance to " O   HOH Z 395 " =    1.384
peak=    3.327 closest distance to " O   HOH Z 287 " =    1.855
peak=    3.322 closest distance to " O   HOH Z 368 " =    2.296
peak=    3.321 closest distance to " CD  ARG A 195 " =    3.424
peak=    3.315 closest distance to " O   ARG A 102 " =    2.327
peak=    3.315 closest distance to " O   HOH Z 166 " =    1.589
peak=    3.310 closest distance to " CE BMET A  47 " =    1.280
peak=    3.301 closest distance to " O   HOH Z 425 " =    1.410
peak=    3.300 closest distance to " O   HOH Z  44 " =    1.831
peak=    3.298 closest distance to " O   HOH Z 322 " =    1.313
peak=    3.297 closest distance to " NZ  LYS A 166 " =    3.023
peak=    3.296 closest distance to " CG2 THR A 220 " =    0.755
peak=    3.295 closest distance to " O   HOH Z 243 " =    0.922
peak=    3.293 closest distance to " CA  ARG A 195 " =    1.129
peak=    3.293 closest distance to " O   HOH Z 298 " =    1.971
peak=    3.287 closest distance to " O   HOH Z 197 " =    2.123
peak=    3.286 closest distance to " O   HOH Z 109 " =    2.492
peak=    3.286 closest distance to " O   HOH Z  33 " =    1.732
peak=    3.282 closest distance to " CD2 LEU A 297 " =    0.869
peak=    3.279 closest distance to " O   HOH Z 303 " =    2.196
peak=    3.279 closest distance to " ND1 HIS A  81 " =    1.367
peak=    3.277 closest distance to " CE1 HIS A 108 " =    1.160
peak=    3.276 closest distance to " O   HOH Z 373 " =    1.612
peak=    3.276 closest distance to " NZ  LYS A 117 " =    0.986
peak=    3.275 closest distance to " O   HOH Z 422 " =    2.498
peak=    3.271 closest distance to " CB  ARG A 190 " =    1.663
peak=    3.270 closest distance to " O   HOH Z 215 " =    1.396
peak=    3.267 closest distance to " O   THR A  31 " =    1.538
peak=    3.263 closest distance to " O   HOH Z 368 " =    3.054
peak=    3.263 closest distance to " CA  ASN A  74 " =    1.236
peak=    3.261 closest distance to " CB  TRP A 266 " =    0.959
peak=    3.261 closest distance to " O   HOH Z 279 " =    2.292
peak=    3.258 closest distance to " O   HOH Z 280 " =    2.129
peak=    3.258 closest distance to " O   HOH Z  13 " =    1.330
peak=    3.256 closest distance to " CZ3 TRP A  92 " =    1.022
peak=    3.253 closest distance to " CB  ALA A  34 " =    0.817
peak=    3.251 closest distance to " OD1 ASN A  60 " =    1.337
peak=    3.251 closest distance to " CD  LYS A 166 " =    1.444
peak=    3.250 closest distance to " O   SER A 164 " =    1.090
peak=    3.249 closest distance to " OG  SER A  22 " =    2.787
peak=    3.248 closest distance to " OG  SER A  97 " =    2.509
peak=    3.243 closest distance to " O   ALA A   1 " =    1.664
peak=    3.243 closest distance to " CG2 VAL A 174 " =    1.228
peak=    3.242 closest distance to " O   HOH Z 383 " =    1.931
peak=    3.239 closest distance to " O   HOH Z 156 " =    2.443
peak=    3.237 closest distance to " O   HOH Z 290 " =    1.168
peak=    3.236 closest distance to " CA  THR A 264 " =    0.833
peak=    3.236 closest distance to " CD  GLU A 152 " =    0.812
peak=    3.234 closest distance to " O   HOH Z 345 " =    1.701
peak=    3.230 closest distance to " O   HOH Z 227 " =    1.618
peak=    3.230 closest distance to " O   HOH Z 128 " =    1.682
peak=    3.228 closest distance to " OD1 ASN A 217 " =    1.721
peak=    3.227 closest distance to " NE AARG A 275 " =    1.249
peak=    3.224 closest distance to " O   HOH Z 411 " =    1.853
peak=    3.222 closest distance to " O   HOH Z  50 " =    1.822
peak=    3.221 closest distance to " CG2 ILE A 120 " =    1.277
peak=    3.218 closest distance to " O   HOH Z 219 " =    1.897
peak=    3.218 closest distance to " O   HOH Z 414 " =    1.527
peak=    3.215 closest distance to " CB  GLN A 194 " =    0.880
peak=    3.215 closest distance to " CG  LEU A 167 " =    1.080
peak=    3.211 closest distance to " O   HOH Z 214 " =    2.359
peak=    3.210 closest distance to " O   HOH Z 211 " =    2.290
peak=    3.210 closest distance to " CA  LEU A 101 " =    1.595
peak=    3.206 closest distance to " O   ASN A 217 " =    1.375
peak=    3.205 closest distance to " CG  GLN A  55 " =    2.198
peak=    3.205 closest distance to " CB  ARG A 139 " =    0.867
peak=    3.202 closest distance to " CG2 THR A 251 " =    1.120
peak=    3.201 closest distance to " N   ARG A 156 " =    1.372
peak=    3.199 closest distance to " CG2 VAL A 202 " =    1.237
peak=    3.199 closest distance to " CA  THR A 246 " =    1.172
peak=    3.198 closest distance to " OD1 ASN A  45 " =    1.360
peak=    3.198 closest distance to " CB  LEU A 143 " =    1.107
peak=    3.195 closest distance to " O   HOH Z  47 " =    1.459
peak=    3.194 closest distance to " CA  TYR A 116 " =    1.499
peak=    3.193 closest distance to " CA  ARG A  36 " =    1.100
peak=    3.193 closest distance to " O   HOH Z 139 " =    5.168
peak=    3.191 closest distance to " O   HOH Z 108 " =    1.898
peak=    3.185 closest distance to " O   HOH Z 313 " =    1.804
peak=    3.184 closest distance to " CB  GLN A 278 " =    0.944
peak=    3.182 closest distance to " O   HOH Z  59 " =    2.185
peak=    3.180 closest distance to " CG  ARG A 219 " =    1.222
peak=    3.179 closest distance to " O   HOH Z 435 " =    1.917
peak=    3.177 closest distance to " ND2 ASN A 187 " =    1.643
peak=    3.171 closest distance to " O   HOH Z 150 " =    3.186
peak=    3.170 closest distance to " CD2 TYR A 186 " =    1.032
peak=    3.169 closest distance to " O   HOH Z 358 " =    2.259
peak=    3.166 closest distance to " O   HOH Z  19 " =    1.981
peak=    3.166 closest distance to " NH2BARG A 190 " =    1.846
peak=    3.163 closest distance to " CA  ASP A 140 " =    1.237
peak=    3.161 closest distance to " O   HOH Z 188 " =    2.642
peak=    3.161 closest distance to " CG  MET A 188 " =    1.543
peak=    3.159 closest distance to " O   HOH Z 215 " =    1.377
peak=    3.150 closest distance to " O   HOH Z 271 " =    1.902
peak=    3.148 closest distance to " O   HOH Z  71 " =    1.839
peak=    3.147 closest distance to " O   HOH Z 334 " =    1.625
peak=    3.146 closest distance to " O   HOH Z  49 " =    0.958
peak=    3.144 closest distance to " O   GLN A 278 " =    1.289
peak=    3.143 closest distance to " OD2 ASP A  50 " =    1.130
peak=    3.140 closest distance to " CB  ALA A  34 " =    0.725
peak=    3.140 closest distance to " OG BSER A 164 " =    2.146
peak=    3.138 closest distance to " C   GLY A  80 " =    1.153
peak=    3.138 closest distance to " CD1 LEU A  96 " =    0.794
peak=    3.137 closest distance to " CB  ARG A 259 " =    1.882
peak=    3.135 closest distance to " CA  GLY A  75 " =    1.156
peak=    3.134 closest distance to " CG2 VAL A 257 " =    0.808
peak=    3.114 closest distance to " CA  SER A  87 " =    0.812
peak=    3.113 closest distance to " CB  GLN A  89 " =    1.088
peak=    3.105 closest distance to " O   SER A  26 " =    1.683
peak=    3.103 closest distance to " CB  TYR A  30 " =    1.545
peak=    3.095 closest distance to " CA  MET A  40 " =    1.037
peak=    3.090 closest distance to " CB  ALA A   9 " =    1.478
peak=    3.090 closest distance to " O   HOH Z 393 " =    3.461
peak=    3.088 closest distance to " CB  ASN A 215 " =    1.055
peak=    3.087 closest distance to " O   HOH Z 329 " =    3.233
peak=    3.084 closest distance to " CG2 VAL A 268 " =    0.973
peak=    3.082 closest distance to " CA  ASN A 176 " =    0.987
peak=    3.080 closest distance to " CG2 VAL A  78 " =    0.960
peak=    3.078 closest distance to " O   HOH Z 419 " =    1.564
peak=    3.077 closest distance to " CH2 TRP A 274 " =    2.120
peak=    3.076 closest distance to " O   HOH Z  54 " =    2.482
peak=    3.076 closest distance to " CB  SER A 216 " =    0.731
peak=    3.076 closest distance to " CB  ALA A 137 " =    1.217
peak=    3.075 closest distance to " O   HOH Z 143 " =    1.118
peak=    3.074 closest distance to " CG2 VAL A 232 " =    2.092
peak=    3.070 closest distance to " CG  MET A  93 " =    1.084
peak=    3.069 closest distance to " O   TRP A 274 " =    1.738
peak=    3.062 closest distance to " O   HOH Z 292 " =    2.750
peak=    3.062 closest distance to " CA  GLU A  46 " =    0.828
peak=    3.057 closest distance to " O   HOH Z 140 " =    4.580
peak=    3.047 closest distance to " CG2 ILE A 106 " =    0.871
peak=    3.043 closest distance to " O   HOH Z 313 " =    1.715
peak=    3.027 closest distance to " NZ  LYS A  76 " =    1.819

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 211         
Filter by distance & map next to the model:
   mapped sites are within: 0.692 - 5.478
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 209 from: 211
   mapped sites are within: 0.770 - 5.478

peak=   -5.396 closest distance to " CG2 VAL A 230 " =    0.830
peak=   -4.578 closest distance to " O   HOH Z  13 " =    1.148
peak=   -4.507 closest distance to " OG ASER A 134 " =    1.209
peak=   -4.478 closest distance to " CA  SER A 164 " =    1.884
peak=   -4.451 closest distance to " O   HOH Z 166 " =    1.784
peak=   -4.220 closest distance to " CG2 THR A   4 " =    1.846
peak=   -4.093 closest distance to " N   ALA A 226 " =    1.978
peak=   -4.090 closest distance to " CG  ASP A 231 " =    0.839
peak=   -4.071 closest distance to " NH2 ARG A  66 " =    1.373
peak=   -4.041 closest distance to " O   HOH Z 266 " =    4.644
peak=   -4.004 closest distance to " O   HOH Z  92 " =    1.232
peak=   -3.968 closest distance to " O   HOH Z 221 " =    1.236
peak=   -3.930 closest distance to " CH2 TRP A 179 " =    1.246
peak=   -3.921 closest distance to " O   HOH Z 423 " =    2.226
peak=   -3.920 closest distance to " O   HOH Z 407 " =    3.184
peak=   -3.908 closest distance to " CG2BVAL A  41 " =    2.741
peak=   -3.880 closest distance to " OXT GLY A 302 " =    2.776
peak=   -3.869 closest distance to " O   HOH Z  71 " =    0.950
peak=   -3.868 closest distance to " CA  SER A 276 " =    1.429
peak=   -3.844 closest distance to " C   ALA A 158 " =    1.208
peak=   -3.825 closest distance to " O   HOH Z 266 " =    4.218
peak=   -3.816 closest distance to " O   HOH Z 292 " =    4.506
peak=   -3.808 closest distance to " O   HOH Z 166 " =    2.168
peak=   -3.788 closest distance to " CB  CYS A 254 " =    2.476
peak=   -3.781 closest distance to " CD  LYS A 289 " =    2.470
peak=   -3.779 closest distance to " O   HOH Z 151 " =    1.346
peak=   -3.775 closest distance to " CE2 TYR A  30 " =    2.762
peak=   -3.771 closest distance to " O   HOH Z 210 " =    2.636
peak=   -3.768 closest distance to " C   ASN A 187 " =    1.918
peak=   -3.763 closest distance to " CG2 VAL A 112 " =    2.572
peak=   -3.762 closest distance to " CD  ARG A 156 " =    2.038
peak=   -3.758 closest distance to " C   ASN A 285 " =    2.300
peak=   -3.745 closest distance to " CD2 LEU A 237 " =    2.490
peak=   -3.737 closest distance to " CZ  TYR A 169 " =    1.878
peak=   -3.729 closest distance to " CD1 PHE A  59 " =    1.783
peak=   -3.716 closest distance to " O   HOH Z 208 " =    1.172
peak=   -3.713 closest distance to " CD1 LEU A 101 " =    2.598
peak=   -3.703 closest distance to " O   HOH Z  52 " =    2.069
peak=   -3.698 closest distance to " O   ASN A 187 " =    1.442
peak=   -3.692 closest distance to " CD2 LEU A 300 " =    2.782
peak=   -3.692 closest distance to " CG  MET A 105 " =    0.821
peak=   -3.689 closest distance to " N   GLN A  58 " =    1.760
peak=   -3.688 closest distance to " SG  CYS A 254 " =    3.161
peak=   -3.670 closest distance to " CB  TYR A  15 " =    2.193
peak=   -3.667 closest distance to " O   HOH Z 290 " =    0.999
peak=   -3.654 closest distance to " O   HOH Z 210 " =    0.908
peak=   -3.639 closest distance to " O   HOH Z 377 " =    1.031
peak=   -3.629 closest distance to " O   HOH Z  98 " =    1.554
peak=   -3.621 closest distance to " O   HOH Z  17 " =    1.281
peak=   -3.614 closest distance to " O   HOH Z  10 " =    1.412
peak=   -3.607 closest distance to " O   HOH Z  11 " =    1.553
peak=   -3.603 closest distance to " O   LEU A 228 " =    2.422
peak=   -3.596 closest distance to " NH2AARG A 275 " =    5.061
peak=   -3.590 closest distance to " OG  SER A  32 " =    1.037
peak=   -3.588 closest distance to " CA  ASP A  27 " =    2.430
peak=   -3.585 closest distance to " CG2 THR A 221 " =    2.366
peak=   -3.574 closest distance to " OG  SER A  97 " =    2.225
peak=   -3.569 closest distance to " ND2 ASN A  45 " =    1.140
peak=   -3.550 closest distance to " OE2 GLU A   2 " =    1.620
peak=   -3.548 closest distance to " CB  ALA A 161 " =    2.546
peak=   -3.546 closest distance to " O   HOH Z 103 " =    1.952
peak=   -3.541 closest distance to " O   LEU A 300 " =    2.600
peak=   -3.535 closest distance to " ND2 ASN A  60 " =    1.449
peak=   -3.530 closest distance to " CG  ASP A  50 " =    2.175
peak=   -3.522 closest distance to " O   HOH Z  37 " =    1.378
peak=   -3.520 closest distance to " O   ALA A 161 " =    1.343
peak=   -3.515 closest distance to " CB  ALA A 248 " =    1.920
peak=   -3.512 closest distance to " O   HOH Z 193 " =    1.595
peak=   -3.486 closest distance to " OD1 ASP A 200 " =    1.126
peak=   -3.474 closest distance to " CD  GLN A  88 " =    2.286
peak=   -3.469 closest distance to " O   HOH Z 351 " =    1.454
peak=   -3.463 closest distance to " CA  GLY A 203 " =    2.081
peak=   -3.462 closest distance to " NH2 ARG A  79 " =    1.882
peak=   -3.452 closest distance to " CA  ASP A 298 " =    1.082
peak=   -3.450 closest distance to " CD2 PHE A  61 " =    1.605
peak=   -3.449 closest distance to " CG1 ILE A 234 " =    1.922
peak=   -3.440 closest distance to " C   ASP A 191 " =    1.380
peak=   -3.428 closest distance to " N   THR A 235 " =    1.206
peak=   -3.428 closest distance to " O   VAL A  67 " =    2.578
peak=   -3.419 closest distance to " OG  SER A  62 " =    1.555
peak=   -3.418 closest distance to " CB  GLN A  55 " =    1.542
peak=   -3.415 closest distance to " CE  MET A 105 " =    2.187
peak=   -3.411 closest distance to " N   GLY A 262 " =    2.241
peak=   -3.405 closest distance to " O   HOH Z 138 " =    1.023
peak=   -3.402 closest distance to " CB  ALA A 227 " =    2.376
peak=   -3.402 closest distance to " CA  GLY A 133 " =    1.794
peak=   -3.399 closest distance to " O   HOH Z 198 " =    2.298
peak=   -3.398 closest distance to " O   HOH Z 100 " =    0.853
peak=   -3.397 closest distance to " O   HOH Z 292 " =    2.689
peak=   -3.386 closest distance to " C   GLY A  91 " =    1.425
peak=   -3.384 closest distance to " O   ALA A  51 " =    1.681
peak=   -3.384 closest distance to " OE1 GLN A 223 " =    2.368
peak=   -3.379 closest distance to " ND2 ASN A 187 " =    1.725
peak=   -3.375 closest distance to " CD2 TYR A 293 " =    2.250
peak=   -3.371 closest distance to " CE3 TRP A 150 " =    2.264
peak=   -3.369 closest distance to " O   ASP A 270 " =    1.898
peak=   -3.369 closest distance to " CD  ARG A 139 " =    1.611
peak=   -3.366 closest distance to " CG  LYS A 193 " =    2.255
peak=   -3.364 closest distance to " O   HOH Z 130 " =    2.408
peak=   -3.361 closest distance to " O   HOH Z  48 " =    1.460
peak=   -3.361 closest distance to " CE BMET A  47 " =    1.593
peak=   -3.361 closest distance to " CB  ALA A 100 " =    1.860
peak=   -3.360 closest distance to " O   ALA A   1 " =    1.877
peak=   -3.357 closest distance to " NH2 ARG A 159 " =    2.235
peak=   -3.352 closest distance to " CD1 TRP A  85 " =    1.078
peak=   -3.350 closest distance to " CD1 TRP A 179 " =    1.122
peak=   -3.350 closest distance to " O   HOH Z 185 " =    2.085
peak=   -3.346 closest distance to " O   HOH Z 396 " =    1.602
peak=   -3.345 closest distance to " CB  ALA A 248 " =    2.380
peak=   -3.345 closest distance to " CG  PRO A 243 " =    1.491
peak=   -3.338 closest distance to " C   THR A 279 " =    1.135
peak=   -3.335 closest distance to " O   HOH Z  39 " =    1.815
peak=   -3.335 closest distance to " OG1 THR A  82 " =    1.452
peak=   -3.331 closest distance to " O   PRO A 198 " =    1.310
peak=   -3.321 closest distance to " O   HOH Z 352 " =    0.992
peak=   -3.311 closest distance to " O  BHOH Z 338 " =    1.389
peak=   -3.309 closest distance to " CG  TRP A 266 " =    1.752
peak=   -3.295 closest distance to " O   GLN A  11 " =    1.270
peak=   -3.295 closest distance to " O   HOH Z 275 " =    1.472
peak=   -3.293 closest distance to " OG1 THR A  82 " =    2.098
peak=   -3.292 closest distance to " O   HOH Z 435 " =    2.409
peak=   -3.288 closest distance to " CG  GLU A  53 " =    1.548
peak=   -3.287 closest distance to " O   GLY A 196 " =    0.963
peak=   -3.283 closest distance to " NE2 GLN A  58 " =    1.066
peak=   -3.283 closest distance to " O   VAL A 197 " =    1.148
peak=   -3.282 closest distance to " CA  LEU A 222 " =    2.527
peak=   -3.279 closest distance to " OH  TYR A 169 " =    0.931
peak=   -3.276 closest distance to " C   HIS A 108 " =    1.183
peak=   -3.274 closest distance to " C   VAL A 265 " =    0.867
peak=   -3.274 closest distance to " O   ALA A 256 " =    1.291
peak=   -3.273 closest distance to " O   HOH Z 427 " =    1.375
peak=   -3.270 closest distance to " OD2 ASP A 286 " =    2.577
peak=   -3.266 closest distance to " O   HOH Z 145 " =    1.541
peak=   -3.264 closest distance to " OD2 ASP A 171 " =    1.794
peak=   -3.262 closest distance to " O   HOH Z  40 " =    3.781
peak=   -3.261 closest distance to " N   ALA A 248 " =    1.902
peak=   -3.256 closest distance to " CD1 LEU A 228 " =    2.418
peak=   -3.252 closest distance to " O   HOH Z 125 " =    2.915
peak=   -3.248 closest distance to " O   HOH Z  90 " =    1.671
peak=   -3.246 closest distance to " O   HOH Z 426 " =    1.846
peak=   -3.243 closest distance to " N   ALA A  43 " =    2.725
peak=   -3.239 closest distance to " O   HOH Z 360 " =    2.496
peak=   -3.237 closest distance to " CE  MET A  93 " =    1.137
peak=   -3.236 closest distance to " O   HOH Z 350 " =    1.834
peak=   -3.235 closest distance to " CA  VAL A 197 " =    0.930
peak=   -3.233 closest distance to " O   HOH Z 231 " =    1.770
peak=   -3.233 closest distance to " N   GLY A  17 " =    1.565
peak=   -3.232 closest distance to " O   HOH Z 120 " =    1.326
peak=   -3.231 closest distance to " C   LEU A 101 " =    0.850
peak=   -3.230 closest distance to " O   HOH Z 150 " =    1.192
peak=   -3.229 closest distance to " CZ  TYR A  68 " =    1.206
peak=   -3.225 closest distance to " O   HOH Z 234 " =    4.305
peak=   -3.222 closest distance to " OD1 ASP A 191 " =    1.717
peak=   -3.222 closest distance to " O   LEU A 143 " =    1.464
peak=   -3.221 closest distance to " O   TRP A  92 " =    1.903
peak=   -3.217 closest distance to " CE3 TRP A  70 " =    1.938
peak=   -3.211 closest distance to " O   HOH Z 250 " =    1.422
peak=   -3.210 closest distance to " O   PRO A 198 " =    1.240
peak=   -3.209 closest distance to " O   HOH Z 283 " =    1.992
peak=   -3.207 closest distance to " CG2 VAL A 189 " =    1.962
peak=   -3.206 closest distance to " O   HOH Z 138 " =    1.315
peak=   -3.201 closest distance to " CB  SER A 245 " =    2.382
peak=   -3.201 closest distance to " O   HOH Z  38 " =    1.537
peak=   -3.201 closest distance to " O   HOH Z 165 " =    2.133
peak=   -3.198 closest distance to " OD1 ASN A 148 " =    1.688
peak=   -3.197 closest distance to " CD  GLN A  88 " =    0.858
peak=   -3.195 closest distance to " O   HOH Z 377 " =    2.212
peak=   -3.187 closest distance to " CZ3 TRP A 266 " =    1.687
peak=   -3.181 closest distance to " CA  ASN A 127 " =    1.059
peak=   -3.179 closest distance to " O   HOH Z 281 " =    2.729
peak=   -3.179 closest distance to " CB  ALA A  51 " =    1.793
peak=   -3.174 closest distance to " CB  ALA A 291 " =    2.453
peak=   -3.171 closest distance to " CG1 VAL A 296 " =    1.477
peak=   -3.168 closest distance to " O   HOH Z 418 " =    1.558
peak=   -3.163 closest distance to " O   HOH Z 227 " =    1.096
peak=   -3.163 closest distance to " O   CYS A 260 " =    0.927
peak=   -3.163 closest distance to " ND2 ASN A 173 " =    1.694
peak=   -3.159 closest distance to " O   HOH Z 243 " =    1.666
peak=   -3.157 closest distance to " O   SER A 258 " =    1.990
peak=   -3.156 closest distance to " O   GLY A 211 " =    1.445
peak=   -3.156 closest distance to " CD  PRO A 198 " =    1.129
peak=   -3.154 closest distance to " CG2 VAL A 296 " =    0.770
peak=   -3.154 closest distance to " O   HOH Z 191 " =    5.478
peak=   -3.149 closest distance to " O   HOH Z  15 " =    1.606
peak=   -3.145 closest distance to " CB  SER A 146 " =    2.141
peak=   -3.141 closest distance to " O   HOH Z 310 " =    1.686
peak=   -3.141 closest distance to " OG BSER A 134 " =    1.326
peak=   -3.141 closest distance to " O   HOH Z  97 " =    1.666
peak=   -3.140 closest distance to " O   HOH Z 100 " =    0.946
peak=   -3.135 closest distance to " O   HOH Z 179 " =    2.280
peak=   -3.130 closest distance to " O   HOH Z  43 " =    1.922
peak=   -3.129 closest distance to " CE  MET A 105 " =    2.208
peak=   -3.127 closest distance to " CG  GLU A 152 " =    2.396
peak=   -3.125 closest distance to " O   HOH Z 313 " =    1.302
peak=   -3.123 closest distance to " O   HOH Z  93 " =    1.275
peak=   -3.122 closest distance to " O   HOH Z 414 " =    1.264
peak=   -3.119 closest distance to " O   HOH Z 177 " =    1.448
peak=   -3.114 closest distance to " O   HOH Z 297 " =    3.005
peak=   -3.099 closest distance to " CG  GLN A  58 " =    1.302
peak=   -3.091 closest distance to " O   HOH Z  86 " =    2.652
peak=   -3.088 closest distance to " N   THR A 157 " =    1.638
peak=   -3.083 closest distance to " CD  GLN A  88 " =    1.127
peak=   -3.076 closest distance to " O   HOH Z 231 " =    1.513
peak=   -3.067 closest distance to " CA  ARG A  66 " =    1.887
peak=   -3.063 closest distance to " O   ALA A 100 " =    2.252
peak=   -3.056 closest distance to " OXT GLY A 302 " =    3.661
peak=   -3.048 closest distance to " CG  GLU A   2 " =    1.525
peak=   -3.035 closest distance to " O   HOH Z 171 " =    2.125
peak=   -3.017 closest distance to " O   HOH Z 341 " =    1.094

================= 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    :  0.4905 0.4942   6.293568e+00   6.286088e+00
   1_bss:  0.4834 0.4840   6.292220e+00   6.277288e+00
   1_xyz:  0.4221 0.4410   6.211212e+00   6.238667e+00
   1_adp:  0.3821 0.4311   6.158830e+00   6.228228e+00
   1_occ:  0.3816 0.4310   6.158213e+00   6.227827e+00
   2_bss:  0.3794 0.4279   6.159101e+00   6.226692e+00
   2_xyz:  0.2999 0.3625   5.981752e+00   6.116044e+00
   2_adp:  0.2766 0.3422   5.919534e+00   6.070943e+00
   2_occ:  0.2763 0.3422   5.919020e+00   6.070881e+00
   3_bss:  0.2731 0.3388   5.917987e+00   6.069214e+00
   3_xyz:  0.1990 0.2549   5.644159e+00   5.841919e+00
   3_adp:  0.1768 0.2317   5.542734e+00   5.750951e+00
   3_occ:  0.1765 0.2316   5.541575e+00   5.750386e+00
   4_bss:  0.1758 0.2305   5.539949e+00   5.747535e+00
   4_xyz:  0.1409 0.1900   5.340255e+00   5.564069e+00
   4_adp:  0.1318 0.1813   5.289494e+00   5.519867e+00
   4_occ:  0.1317 0.1812   5.289102e+00   5.519763e+00
   5_bss:  0.1323 0.1823   5.292893e+00   5.524603e+00
   5_xyz:  0.1253 0.1739   5.250265e+00   5.482019e+00
   5_adp:  0.1249 0.1703   5.239985e+00   5.462557e+00
   5_occ:  0.1247 0.1702   5.239356e+00   5.462382e+00
   5_bss:  0.1247 0.1701   5.239425e+00   5.462364e+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:  0.347  18.065   6.266   9.797   8.672   0.000   0.000   0.000
   1_xyz:  0.347  18.065   6.266   9.797   8.672   0.000   0.000   0.000
   1_adp:  0.347  18.065   6.266   9.797   8.672   0.000   0.000   0.000
   1_occ:  0.347  18.065   6.266   9.797   8.672   0.000   0.000   0.000
   2_bss:  0.316  37.502   2.790   6.138   5.707   0.000   0.000   0.000
   2_xyz:  0.316  37.502   2.790   6.138   5.707   0.000   0.000   0.000
   2_adp:  0.316  37.502   2.790   6.138   5.707   0.000   0.000   0.000
   2_occ:  0.316  37.502   2.790   6.138   5.707   0.000   0.000   0.000
   3_bss:  0.309  47.785   1.044   2.790   2.588   0.000   0.000   0.000
   3_xyz:  0.309  47.785   1.044   2.790   2.588   0.000   0.000   0.000
   3_adp:  0.309  47.785   1.044   2.790   2.588   0.000   0.000   0.000
   3_occ:  0.309  47.785   1.044   2.790   2.588   0.000   0.000   0.000
   4_bss:  0.315  42.054   0.302   1.640   1.340   0.000   0.000   0.000
   4_xyz:  0.315  42.054   0.302   1.640   1.340   0.000   0.000   0.000
   4_adp:  0.315  42.054   0.302   1.640   1.340   0.000   0.000   0.000
   4_occ:  0.315  42.054   0.302   1.640   1.340   0.000   0.000   0.000
   5_bss:  0.317  46.067   0.316   1.347   1.047   0.000   0.000   0.000
   5_xyz:  0.317  46.067   0.316   1.347   1.047   0.000   0.000   0.000
   5_adp:  0.317  46.067   0.316   1.347   1.047   0.000   0.000   0.000
   5_occ:  0.317  46.067   0.316   1.347   1.047   0.000   0.000   0.000
   5_bss:  0.319  46.971  -0.587   0.444   0.144   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  62.323 0.3628  0.4293    76471.501
   1_bss:  62.105 0.3632  0.5343    73107.812
   1_xyz:  55.163 0.4518  0.6582    60017.526
   1_adp:  53.016 0.4795  0.7564    57087.370
   1_occ:  52.933 0.4806  0.7580    57062.797
   2_bss:  52.628 0.4844  0.6863    56716.380
   2_xyz:  39.659 0.6459  0.9199    37371.116
   2_adp:  36.625 0.6819  0.9728    32517.132
   2_occ:  36.625 0.6819  0.9722    32509.635
   3_bss:  36.406 0.6844  0.8859    32241.396
   3_xyz:  26.078 0.7994  0.9787    17339.962
   3_adp:  22.894 0.8332  0.9905    14208.897
   3_occ:  22.891 0.8332  0.9902    14191.927
   4_bss:  22.795 0.8340  0.9541    14057.975
   4_xyz:  18.163 0.8783  0.9815     9314.723
   4_adp:  17.094 0.8884  0.9808     8490.168
   4_occ:  17.088 0.8884  0.9807     8487.765
   5_bss:  17.180 0.8878  0.9737     8626.217
   5_xyz:  16.250 0.8960  0.9765     7851.857
   5_adp:  15.798 0.9001  0.9766     7577.093
   5_occ:  15.786 0.9002  0.9765     7574.599
   5_bss:  15.786 0.9002  0.9766     7575.390
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.090   5.3420e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.090   5.3420e+01
   1_xyz:   1.727  0.013  0.108 18.280  0.007  4.107   1.4742e-01
   1_adp:   1.727  0.013  0.108 18.280  0.007  4.107   1.4742e-01
   1_occ:   1.727  0.013  0.108 18.280  0.007  4.107   1.4742e-01
   2_bss:   1.727  0.013  0.108 18.280  0.007  4.107   1.4742e-01
   2_xyz:   1.340  0.010  0.087 16.874  0.006  4.115   1.0733e-01
   2_adp:   1.340  0.010  0.087 16.874  0.006  4.115   1.0733e-01
   2_occ:   1.340  0.010  0.087 16.874  0.006  4.115   1.0733e-01
   3_bss:   1.340  0.010  0.087 16.874  0.006  4.115   1.0733e-01
   3_xyz:   1.157  0.008  0.081 15.678  0.004  4.113   7.8478e-02
   3_adp:   1.157  0.008  0.081 15.678  0.004  4.113   7.8478e-02
   3_occ:   1.157  0.008  0.081 15.678  0.004  4.113   7.8478e-02
   4_bss:   1.157  0.008  0.081 15.678  0.004  4.113   7.8478e-02
   4_xyz:   1.051  0.007  0.077 15.437  0.004  4.121   6.5577e-02
   4_adp:   1.051  0.007  0.077 15.437  0.004  4.121   6.5577e-02
   4_occ:   1.051  0.007  0.077 15.437  0.004  4.121   6.5577e-02
   5_bss:   1.051  0.007  0.077 15.437  0.004  4.121   6.5577e-02
   5_xyz:   0.956  0.006  0.071 15.168  0.003  4.124   5.5758e-02
   5_adp:   0.956  0.006  0.071 15.168  0.003  4.124   5.5758e-02
   5_occ:   0.956  0.006  0.071 15.168  0.003  4.124   5.5758e-02
   5_bss:   0.956  0.006  0.071 15.168  0.003  4.124   5.5758e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.023   6.9222e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.023   6.9222e+00
   1_xyz:  15.058  0.172  0.487 89.245  0.056  2.186   1.0019e-01
   1_adp:  15.058  0.172  0.487 89.245  0.056  2.186   1.0019e-01
   1_occ:  15.058  0.172  0.487 89.245  0.056  2.186   1.0019e-01
   2_bss:  15.058  0.172  0.487 89.245  0.056  2.186   1.0019e-01
   2_xyz:   9.480  0.098  0.261 84.197  0.042  2.125   1.1767e-01
   2_adp:   9.480  0.098  0.261 84.197  0.042  2.125   1.1767e-01
   2_occ:   9.480  0.098  0.261 84.197  0.042  2.125   1.1767e-01
   3_bss:   9.480  0.098  0.261 84.197  0.042  2.125   1.1767e-01
   3_xyz:   7.183  0.052  0.340 88.104  0.043  2.232   9.4869e-02
   3_adp:   7.183  0.052  0.340 88.104  0.043  2.232   9.4869e-02
   3_occ:   7.183  0.052  0.340 88.104  0.043  2.232   9.4869e-02
   4_bss:   7.183  0.052  0.340 88.104  0.043  2.232   9.4869e-02
   4_xyz:   6.888  0.045  0.453 79.189  0.027  2.326   4.8194e-02
   4_adp:   6.888  0.045  0.453 79.189  0.027  2.326   4.8194e-02
   4_occ:   6.888  0.045  0.453 79.189  0.027  2.326   4.8194e-02
   5_bss:   6.888  0.045  0.453 79.189  0.027  2.326   4.8194e-02
   5_xyz:   6.586  0.039  0.396 81.883  0.030  2.367   3.4559e-02
   5_adp:   6.586  0.039  0.396 81.883  0.030  2.367   3.4559e-02
   5_occ:   6.586  0.039  0.396 81.883  0.030  2.367   3.4559e-02
   5_bss:   6.586  0.039  0.396 81.883  0.030  2.367   3.4559e-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:  85.91   0.00  14.60  78.65   0.00  12.50  85.91   0.00  26.05
   1_occ:  85.91   0.00  14.60  78.65   0.00  12.50  85.91   0.00  26.05
   2_bss:  85.91   0.00  14.60  78.65   0.00  12.50  85.91   0.00  26.05
   2_xyz:  85.91   0.00  14.60  78.65   0.00  12.50  85.91   0.00  26.05
   2_adp:  84.16   0.00  14.92  75.17   0.00  11.76  84.16   0.00  32.12
   2_occ:  84.16   0.00  14.92  75.17   0.00  11.76  84.16   0.00  32.12
   3_bss:  84.16   0.00  14.92  75.17   0.00  11.76  84.16   0.00  32.12
   3_xyz:  84.16   0.00  14.92  75.17   0.00  11.76  84.16   0.00  32.12
   3_adp: 102.35   0.00  14.81 102.35   0.00  10.67  78.67   3.48  37.33
   3_occ: 102.35   0.00  14.81 102.35   0.00  10.67  78.67   3.48  37.33
   4_bss: 102.35   0.00  14.81 102.35   0.00  10.67  78.67   3.48  37.33
   4_xyz: 102.35   0.00  14.81 102.35   0.00  10.67  78.67   3.48  37.33
   4_adp: 102.17   0.00  15.24 102.17   0.00  10.41  84.93   3.68  41.52
   4_occ: 102.17   0.00  15.24 102.17   0.00  10.41  84.93   3.68  41.52
   5_bss: 102.17   0.00  15.24 102.17   0.00  10.41  84.93   3.68  41.52
   5_xyz: 102.17   0.00  15.24 102.17   0.00  10.41  84.93   3.68  41.52
   5_adp: 101.99   0.00  14.94 101.99   0.00  10.23  83.94   3.16  40.56
   5_occ: 101.99   0.00  14.94 101.99   0.00  10.23  83.94   3.16  40.56
   5_bss: 102.89   0.90  15.84 102.89   0.90  11.13  84.84   4.07  41.46
------------------------------------------------------------------------
 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:    1.181    0.007    0.411
   1_adp:    1.181    0.007    0.411
   1_occ:    1.181    0.007    0.411
   2_bss:    1.181    0.007    0.411
   2_xyz:    1.875    0.032    0.615
   2_adp:    1.875    0.032    0.615
   2_occ:    1.875    0.032    0.615
   3_bss:    1.875    0.032    0.615
   3_xyz:    1.711    0.038    0.732
   3_adp:    1.711    0.038    0.732
   3_occ:    1.711    0.038    0.732
   4_bss:    1.711    0.038    0.732
   4_xyz:    1.816    0.024    0.793
   4_adp:    1.816    0.024    0.793
   4_occ:    1.816    0.024    0.793
   5_bss:    1.816    0.024    0.793
   5_xyz:    1.900    0.089    0.813
   5_adp:    1.900    0.089    0.813
   5_occ:    1.900    0.089    0.813
   5_bss:    1.900    0.089    0.813
------------------------------------------------------------------------

CPU time actual refinement: 286.65


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_693/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_693/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_693/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_693/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_693/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 286.53 
  Macro-tasks:
    bulk solvent and scale       = 35.38  
    individual site refinement   = 118.62 
    weights calculation          = 26.58  
    collect and process          = 5.37   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 186.05 
  Micro-tasks:
    mask                            = 2.01   
    f_calc                          = 89.71  
    alpha_beta                      = 7.16   
    target                          = 1.00   
    gradients_wrt_atomic_parameters = 98.03  
    fmodel                         = 6.00   
    r_factors                      = 0.20   
    phase_errors                   = 8.46   
    foms                           = 0.19   
    TOTAL for micro-tasks          = 212.76 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.081 micro seconds
Total CPU time: 4.97 minutes
from_scatterers_fft:    633 calls, 89.39 s
gradients_fft:          579 calls, 87.07 s

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

# Date 2008-01-16 Time 02:11:51 PST -0800 (1200478311.55 s)
Start R-work = 0.4905, R-free = 0.4942 (no bulk solvent and anisotropic scale)
Final R-work = 0.1408, R-free = 0.1878 (no bulk solvent and anisotropic scale)

Start R-work = 0.4834, R-free = 0.4840
Final R-work = 0.1247, R-free = 0.1701