# Date 2008-01-16 Time 02:27:13 PST -0800 (1200479233.10 s)
#phil __OFF__

Command line arguments: "../836.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 21468
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 836

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.6012, 48.1033, 84.2302, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.27, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 48.1033, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9851 1.95163
Completeness in resolution range: 0.913325
Completeness with d_max=infinity: 0.91065

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 48.1033, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9851 1.95163
Completeness in resolution range: 0.913325
Completeness with d_max=infinity: 0.91065

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9855 -  4.1772 [2256/2285]  2032   224   9.9%
  bin  2:  4.1772 -  3.3275 [2156/2179]  1940   216  10.0%
  bin  3:  3.3275 -  2.9104 [2128/2153]  1916   212  10.0%
  bin  4:  2.9104 -  2.6459 [2105/2138]  1898   207   9.8%
  bin  5:  2.6459 -  2.4571 [2107/2134]  1892   215  10.2%
  bin  6:  2.4571 -  2.3128 [2086/2114]  1883   203   9.7%
  bin  7:  2.3128 -  2.1973 [2075/2111]  1866   209  10.1%
  bin  8:  2.1973 -  2.1019 [2076/2118]  1866   210  10.1%
  bin  9:  2.1019 -  2.0212 [1958/2097]  1760   198  10.1%
  bin 10:  2.0212 -  1.9516 [ 642/2119]   577    65  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_836/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.30 -     2.02: 19
        2.02 -     2.74: 296
        2.74 -     3.46: 4579
        3.46 -     4.18: 9430
        4.18 -     4.90: 14012
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   TYR A 214 " - " O   HOH Z 204 "  1.303 3.040 -x+1/2,-y+1,z-1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.339 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.422 3.040 -x+1/2,-y+1,z+1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.468 3.120 -x+1/2,-y+1,z-1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.469 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28331 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_836/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_836/model_refine_001.geo

CPU time processing inputs: 9.63


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 48.10325 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5141   r_free= 0.5104   ksol= 0.00   Bsol= 0.00   scale= 0.765    |
|                                                                             |
| 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:   0.94 A                  |
| x-ray target function (ml) for work reflections: 6.314292                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1462  164 0.4338 0.4470       6.678      6.6866|
|  2:  4.6595 -  3.7170 0.99   1402  154 0.4576 0.4783      6.8701      6.9299|
|  3:  3.7170 -  3.2526 0.99   1379  150 0.4921 0.4424      6.7248      6.6866|
|  4:  3.2526 -  2.9577 0.98   1365  160 0.5112 0.4808      6.5534      6.5203|
|  5:  2.9577 -  2.7471 0.99   1368  148 0.5506 0.5501      6.3931      6.3706|
|  6:  2.7471 -  2.5860 0.99   1347  156 0.5327 0.5243      6.2917      6.1936|
|  7:  2.5860 -  2.4571 0.98   1355  142 0.5377 0.4915      6.2613       6.189|
|  8:  2.4571 -  2.3506 0.98   1336  143 0.5470 0.5739      6.1568      6.2108|
|  9:  2.3506 -  2.2604 0.98   1329  151 0.5687 0.5745      6.1388      6.1331|
| 10:  2.2604 -  2.1826 0.99   1359  154 0.5444 0.5512       6.091      6.1339|
| 11:  2.1826 -  2.1146 0.98   1308  143 0.5303 0.5473      6.0271      5.9791|
| 12:  2.1146 -  2.0543 0.97   1345  140 0.5381 0.5430      5.9327      5.9944|
| 13:  2.0543 -  2.0003 0.76   1007  126 0.5731 0.5612      5.8802      5.8389|
| 14:  2.0003 -  1.9516 0.20    268   28 0.5835 0.5792       5.807      5.7119|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9855 -  4.6595  1462   164  0.61  41.78   0.77     0.65     100499.14|
|  2:  4.6595 -  3.7170  1402   154  0.61  43.06   0.84     0.68     141447.62|
|  3:  3.7170 -  3.2526  1379   150  0.50  52.25   0.79     0.62     146356.45|
|  4:  3.2526 -  2.9577  1365   160  0.41  59.25   0.77     0.52     124009.43|
|  5:  2.9577 -  2.7471  1368   148  0.34  64.74   0.70     0.43      95550.14|
|  6:  2.7471 -  2.5860  1347   156  0.34  64.54   0.71     0.41      77221.85|
|  7:  2.5860 -  2.4571  1355   142  0.33  64.95   0.72     0.38      67217.40|
|  8:  2.4571 -  2.3506  1336   143  0.26  70.31   0.70     0.33      65403.05|
|  9:  2.3506 -  2.2604  1329   151  0.17  77.20   0.70     0.21      63962.65|
| 10:  2.2604 -  2.1826  1359   154  0.09  82.94   0.74     0.12      62262.30|
| 11:  2.1826 -  2.1146  1308   143  0.09  83.43   0.78     0.11      55436.45|
| 12:  2.1146 -  2.0543  1345   140  0.11  81.96   0.72     0.15      51565.13|
| 13:  2.0543 -  2.0003  1007   126  0.11  82.02   0.70     0.15      43527.61|
| 14:  2.0003 -  1.9516   268    28  0.06  85.68   0.67     0.08      38930.69|
|alpha:            min =        0.08 max =            0.68 mean =         0.37|
|beta:             min =    38930.69 max =       146356.45 mean =     84814.45|
|figures of merit: min =        0.00 max =            1.00 mean =         0.31|
|phase err.(work): min =        0.00 max =           89.99 mean =        66.48|
|phase err.(test): min =        0.00 max =           89.92 mean =        66.75|
|-----------------------------------------------------------------------------|

============================== 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 = 23.140583             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.310   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.270603              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.612   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  0.674 -  1.097:        1 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.097 -  1.519:        5 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.519 -  1.942:       35 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  1.942 -  2.365:      252 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.365 -  2.787:      957 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.787 -  3.210:     2176 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.210 -  3.632:     3751 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.632 -  4.055:     5355 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.055 -  4.477:     7156 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.477 -  4.900:     8671 |
|-----------------------------------------------------------------------------|
|-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 |       53.723 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.089    4.900  0.674 |       2.576 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.887)------------------------------------------|
|    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 = 11.887)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5166   r_free= 0.5149   ksol= 0.00   Bsol= 0.00   scale= 0.737    |
|                                                                             |
| 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:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.314395                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5059   r_free= 0.5025   ksol= 0.30   Bsol= 20.00   scale= 0.935   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.46,10.42,7.35,0.00,0.00,0.00); trace/3= 7.74                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.223508                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.572377             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.836   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.843598              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.003   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5059      final r-factor (work) = 0.4585          |
| start r-factor (free) = 0.5025      final r-factor (free) = 0.4792          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 115.4694 = 19.57 * 0.50 * 6.3096 + 1.00 * 53.7229                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 60.6336 = 19.57 * 0.50 * 6.1798 + 1.00 * 0.1573                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4585      final r-factor (work) = 0.4244          |
| start r-factor (free) = 0.4792      final r-factor (free) = 0.4802          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.4077 = 1.84 * 1.00 * 6.1798 + 1.00 * 0.0147                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.5125 = 1.84 * 1.00 * 6.2318 + 1.00 * 0.0235                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.887)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.77  17.86    None  None   None       |
|    all(noH): 2823   0      0.00    111.77  17.86    None  None   None       |
|    Sol.    : 438    0      0.00    111.77  26.60    None  None   None       |
|    Mac.    : 2385   0      0.00    109.55  16.25    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.177: 1038   |   5:    55.884 -  67.061:   38        |
|      1:    11.177 -  22.354:  979   |   6:    67.061 -  78.237:   12        |
|      2:    22.354 -  33.530:  455   |   7:    78.237 -  89.414:    9        |
|      3:    33.530 -  44.707:  208   |   8:    89.414 - 100.591:    5        |
|      4:    44.707 -  55.884:   76   |   9:   100.591 - 111.768:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4244 r_free = 0.4802             target_work(ml) = 6.227         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4241 r_free = 0.4806             target_work(ml) = 6.227         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4241   r_free= 0.4806   ksol= 0.30   Bsol= 20.00   scale= 1.104   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.46,10.42,7.35,0.00,0.00,0.00); trace/3= 7.74                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.226752                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4220   r_free= 0.4763   ksol= 0.30   Bsol= 33.74   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.18,5.84,4.08,0.00,0.00,0.00); trace/3= 4.03                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.228183                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.409091             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.023  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.734118              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.498  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4220      final r-factor (work) = 0.3714          |
| start r-factor (free) = 0.4763      final r-factor (free) = 0.4455          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 66.8347 = 21.41 * 0.50 * 6.2290 + 1.00 * 0.1566                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 66.2232 = 21.41 * 0.50 * 6.1733 + 1.00 * 0.1405                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3714      final r-factor (work) = 0.3621          |
| start r-factor (free) = 0.4455      final r-factor (free) = 0.4433          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5583 = 0.73 * 1.00 * 6.1733 + 1.00 * 0.0263                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5226 = 0.73 * 1.00 * 6.1463 + 1.00 * 0.0105                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.887)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.73  16.25    None  None   None       |
|    all(noH): 2823   0      0.00    106.73  16.25    None  None   None       |
|    Sol.    : 438    0      0.00    106.73  26.15    None  None   None       |
|    Mac.    : 2385   0      0.00    88.04   14.43    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 -  10.673: 1110   |   5:    53.364 -  64.037:   23        |
|      1:    10.673 -  21.346:  990   |   6:    64.037 -  74.709:   10        |
|      2:    21.346 -  32.018:  460   |   7:    74.709 -  85.382:    7        |
|      3:    32.018 -  42.691:  162   |   8:    85.382 -  96.055:    1        |
|      4:    42.691 -  53.364:   57   |   9:    96.055 - 106.728:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3621 r_free = 0.4433             target_work(ml) = 6.139         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3619 r_free = 0.4441             target_work(ml) = 6.139         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3619   r_free= 0.4441   ksol= 0.30   Bsol= 33.74   scale= 1.042   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.18,5.84,4.08,0.00,0.00,0.00); trace/3= 4.03                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.138793                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3616   r_free= 0.4414   ksol= 0.30   Bsol= 33.74   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.51,3.93,2.47,0.00,0.00,0.00); trace/3= 2.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.138535                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.902940             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 113.390  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.931646              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 116.137  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3616      final r-factor (work) = 0.3042          |
| start r-factor (free) = 0.4414      final r-factor (free) = 0.3735          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 45.9444 = 14.90 * 0.50 * 6.1470 + 1.00 * 0.1405                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 45.4853 = 14.90 * 0.50 * 6.0881 + 1.00 * 0.1201                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3042      final r-factor (work) = 0.2790          |
| start r-factor (free) = 0.3735      final r-factor (free) = 0.3542          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.6818 = 0.93 * 1.00 * 6.0881 + 1.00 * 0.0098                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.5724 = 0.93 * 1.00 * 5.9655 + 1.00 * 0.0146                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.887)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.96   16.72    None  None   None       |
|    all(noH): 2823   0      0.00    94.96   16.72    None  None   None       |
|    Sol.    : 438    0      1.80    94.96   33.88    None  None   None       |
|    Mac.    : 2385   0      0.00    86.29   13.57    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.496: 1097   |   5:    47.479 -  56.975:   82        |
|      1:     9.496 -  18.992:  827   |   6:    56.975 -  66.471:   30        |
|      2:    18.992 -  28.487:  407   |   7:    66.471 -  75.966:   12        |
|      3:    28.487 -  37.983:  237   |   8:    75.966 -  85.462:    4        |
|      4:    37.983 -  47.479:  122   |   9:    85.462 -  94.958:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2790 r_free = 0.3542             target_work(ml) = 5.942         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2789 r_free = 0.3539             target_work(ml) = 5.942         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2789   r_free= 0.3539   ksol= 0.30   Bsol= 33.74   scale= 1.042   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.51,3.93,2.47,0.00,0.00,0.00); trace/3= 2.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.941555                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2776   r_free= 0.3532   ksol= 0.30   Bsol= 33.74   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.65,2.54,1.09,0.00,0.00,0.00); trace/3= 1.42                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.939075                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.955621              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.056  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.307939              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.084  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2776      final r-factor (work) = 0.2366          |
| start r-factor (free) = 0.3532      final r-factor (free) = 0.3058          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.8992 = 4.96 * 0.50 * 5.9646 + 1.00 * 0.1201                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.6432 = 4.96 * 0.50 * 5.8803 + 1.00 * 0.0729                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2366      final r-factor (work) = 0.2244          |
| start r-factor (free) = 0.3058      final r-factor (free) = 0.2960          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.7057 = 1.31 * 1.00 * 5.8803 + 1.00 * 0.0146                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.5814 = 1.31 * 1.00 * 5.7833 + 1.00 * 0.0172                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.887)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.96   17.02    None  None   None       |
|    all(noH): 2823   0      0.00    93.96   17.02    None  None   None       |
|    Sol.    : 438    0      3.22    93.96   38.58    None  None   None       |
|    Mac.    : 2385   0      0.00    91.32   13.06    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.396: 1148   |   5:    46.979 -  56.375:   98        |
|      1:     9.396 -  18.792:  792   |   6:    56.375 -  65.771:   49        |
|      2:    18.792 -  28.187:  337   |   7:    65.771 -  75.166:   19        |
|      3:    28.187 -  37.583:  213   |   8:    75.166 -  84.562:   10        |
|      4:    37.583 -  46.979:  151   |   9:    84.562 -  93.958:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2244 r_free = 0.2960             target_work(ml) = 5.770         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2243 r_free = 0.2957             target_work(ml) = 5.770         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2243   r_free= 0.2957   ksol= 0.30   Bsol= 33.74   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.65,2.54,1.09,0.00,0.00,0.00); trace/3= 1.42                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.769651                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2249   r_free= 0.2960   ksol= 0.30   Bsol= 33.74   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.34,2.00,0.70,0.00,0.00,0.00); trace/3= 1.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.769941                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.982311              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 109.552  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 6.908285              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 141.081  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2249      final r-factor (work) = 0.1819          |
| start r-factor (free) = 0.2960      final r-factor (free) = 0.2436          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.4818 = 4.98 * 0.50 * 5.7840 + 1.00 * 0.0729                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.2538 = 4.98 * 0.50 * 5.6899 + 1.00 * 0.0794                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1819      final r-factor (work) = 0.1640          |
| start r-factor (free) = 0.2436      final r-factor (free) = 0.2260          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 39.3250 = 6.91 * 1.00 * 5.6899 + 1.00 * 0.0174                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 38.2706 = 6.91 * 1.00 * 5.5370 + 1.00 * 0.0192                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.887)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    124.84  17.42    None  None   None       |
|    all(noH): 2823   0      0.00    124.84  17.42    None  None   None       |
|    Sol.    : 438    0      3.70    110.64  46.59    None  None   None       |
|    Mac.    : 2385   0      0.00    124.84  12.06    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.484: 1646   |   5:    62.420 -  74.904:   64        |
|      1:    12.484 -  24.968:  613   |   6:    74.904 -  87.387:   41        |
|      2:    24.968 -  37.452:  190   |   7:    87.387 -  99.871:   22        |
|      3:    37.452 -  49.936:  134   |   8:    99.871 - 112.355:    4        |
|      4:    49.936 -  62.420:  107   |   9:   112.355 - 124.839:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1640 r_free = 0.2260             target_work(ml) = 5.500         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1638 r_free = 0.2262             target_work(ml) = 5.500         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1638   r_free= 0.2262   ksol= 0.30   Bsol= 33.74   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.34,2.00,0.70,0.00,0.00,0.00); trace/3= 1.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.500282                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1462  164 0.1066 0.1511      5.4888       5.692|
|  2:  4.6595 -  3.7170 0.99   1402  154 0.1040 0.1457      5.6193       5.944|
|  3:  3.7170 -  3.2526 0.99   1379  150 0.1441 0.2097      5.7592       6.071|
|  4:  3.2526 -  2.9577 0.98   1365  160 0.1832 0.2304      5.7801      5.9797|
|  5:  2.9577 -  2.7471 0.99   1368  148 0.1944 0.2333      5.6785      5.8066|
|  6:  2.7471 -  2.5860 0.99   1347  156 0.1804 0.2955       5.581      5.7921|
|  7:  2.5860 -  2.4571 0.98   1355  142 0.1885 0.2508      5.5347      5.7268|
|  8:  2.4571 -  2.3506 0.98   1336  143 0.1999 0.2558      5.4859       5.728|
|  9:  2.3506 -  2.2604 0.98   1329  151 0.1919 0.2641      5.4234      5.5934|
| 10:  2.2604 -  2.1826 0.99   1359  154 0.1903 0.2533      5.3824      5.6121|
| 11:  2.1826 -  2.1146 0.98   1308  143 0.1759 0.2779      5.3144      5.5823|
| 12:  2.1146 -  2.0543 0.97   1345  140 0.1849 0.2760      5.2527      5.5164|
| 13:  2.0543 -  2.0003 0.76   1007  126 0.1885 0.2664      5.1756      5.4204|
| 14:  2.0003 -  1.9516 0.20    268   28 0.1961 0.2201       5.113       5.235|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9855 -  4.6595  1462   164  0.93  10.92   0.97     0.94       9446.01|
|  2:  4.6595 -  3.7170  1402   154  0.93  11.39   1.04     1.01      13651.69|
|  3:  3.7170 -  3.2526  1379   150  0.89  17.24   1.06     1.06      19402.85|
|  4:  3.2526 -  2.9577  1365   160  0.85  21.92   1.03     0.98      20644.14|
|  5:  2.9577 -  2.7471  1368   148  0.81  25.69   1.03     1.01      18860.86|
|  6:  2.7471 -  2.5860  1347   156  0.81  25.73   1.01     0.95      16640.46|
|  7:  2.5860 -  2.4571  1355   142  0.81  25.48   1.00     0.92      14209.06|
|  8:  2.4571 -  2.3506  1336   143  0.79  27.00   1.04     0.96      13313.02|
|  9:  2.3506 -  2.2604  1329   151  0.81  25.93   1.02     0.96      11548.75|
| 10:  2.2604 -  2.1826  1359   154  0.82  24.96   1.01     0.94      10300.97|
| 11:  2.1826 -  2.1146  1308   143  0.81  25.73   1.01     0.95      10017.19|
| 12:  2.1146 -  2.0543  1345   140  0.80  26.77   1.01     0.95       9179.72|
| 13:  2.0543 -  2.0003  1007   126  0.78  28.13   1.00     0.94       8009.84|
| 14:  2.0003 -  1.9516   268    28  0.79  27.35   1.00     0.95       6470.32|
|alpha:            min =        0.92 max =            1.06 mean =         0.97|
|beta:             min =     6470.32 max =        20644.14 mean =     13484.84|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           89.99 mean =        22.67|
|phase err.(test): min =        0.00 max =           89.74 mean =        21.63|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1646   r_free= 0.2271   ksol= 0.32   Bsol= 50.70   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.58,0.76,-0.18,0.00,0.00,0.00); trace/3= -0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.503917                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1646   r_free= 0.2271   ksol= 0.32   Bsol= 50.70   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.58,0.76,-0.18,0.00,0.00,0.00); trace/3= -0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.503917                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1462  164 0.1102 0.1567      5.5138      5.7298|
|  2:  4.6595 -  3.7170 0.99   1402  154 0.1073 0.1490      5.6428      5.9617|
|  3:  3.7170 -  3.2526 0.99   1379  150 0.1454 0.2104      5.7703      6.0695|
|  4:  3.2526 -  2.9577 0.98   1365  160 0.1830 0.2324      5.7802      5.9812|
|  5:  2.9577 -  2.7471 0.99   1368  148 0.1944 0.2327      5.6785      5.8053|
|  6:  2.7471 -  2.5860 0.99   1347  156 0.1801 0.2938      5.5793      5.7905|
|  7:  2.5860 -  2.4571 0.98   1355  142 0.1875 0.2517      5.5318      5.7297|
|  8:  2.4571 -  2.3506 0.98   1336  143 0.1996 0.2532      5.4843      5.7229|
|  9:  2.3506 -  2.2604 0.98   1329  151 0.1912 0.2647       5.421      5.5906|
| 10:  2.2604 -  2.1826 0.99   1359  154 0.1900 0.2536      5.3812      5.6132|
| 11:  2.1826 -  2.1146 0.98   1308  143 0.1749 0.2770      5.3116       5.581|
| 12:  2.1146 -  2.0543 0.97   1345  140 0.1844 0.2767      5.2519      5.5167|
| 13:  2.0543 -  2.0003 0.76   1007  126 0.1880 0.2655      5.1737      5.4181|
| 14:  2.0003 -  1.9516 0.20    268   28 0.1956 0.2211      5.1104      5.2332|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9855 -  4.6595  1462   164  0.92  11.29   0.97     0.93       9907.65|
|  2:  4.6595 -  3.7170  1402   154  0.93  11.78   1.03     1.01      14353.53|
|  3:  3.7170 -  3.2526  1379   150  0.88  17.66   1.05     1.05      20187.17|
|  4:  3.2526 -  2.9577  1365   160  0.84  21.95   1.02     0.98      20668.49|
|  5:  2.9577 -  2.7471  1368   148  0.81  25.71   1.02     1.00      18873.22|
|  6:  2.7471 -  2.5860  1347   156  0.81  25.70   1.00     0.94      16606.49|
|  7:  2.5860 -  2.4571  1355   142  0.81  25.44   0.99     0.91      14169.52|
|  8:  2.4571 -  2.3506  1336   143  0.80  26.95   1.02     0.95      13250.10|
|  9:  2.3506 -  2.2604  1329   151  0.81  25.88   1.01     0.95      11506.88|
| 10:  2.2604 -  2.1826  1359   154  0.82  24.94   1.00     0.92      10268.35|
| 11:  2.1826 -  2.1146  1308   143  0.81  25.67   1.00     0.93       9977.66|
| 12:  2.1146 -  2.0543  1345   140  0.80  26.72   0.99     0.94       9171.02|
| 13:  2.0543 -  2.0003  1007   126  0.78  28.05   0.99     0.93       7970.54|
| 14:  2.0003 -  1.9516   268    28  0.79  27.28   0.99     0.93       6426.48|
|alpha:            min =        0.91 max =            1.05 mean =         0.96|
|beta:             min =     6426.48 max =        20668.49 mean =     13620.55|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           90.00 mean =        22.74|
|phase err.(test): min =        0.00 max =           89.32 mean =        21.67|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.887)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.72    125.56  18.14    None  None   None       |
|    all(noH): 2823   0      0.72    125.56  18.14    None  None   None       |
|    Sol.    : 438    0      4.42    111.35  47.31    None  None   None       |
|    Mac.    : 2385   0      0.72    125.56  12.78    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:     0.719 -  13.202: 1646   |   5:    63.138 -  75.622:   64        |
|      1:    13.202 -  25.686:  613   |   6:    75.622 -  88.106:   41        |
|      2:    25.686 -  38.170:  190   |   7:    88.106 - 100.590:   22        |
|      3:    38.170 -  50.654:  134   |   8:   100.590 - 113.074:    4        |
|      4:    50.654 -  63.138:  107   |   9:   113.074 - 125.558:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 348         
Filter by distance & map next to the model:
   mapped sites are within: 0.610 - 5.203
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 344 from: 348
   mapped sites are within: 0.743 - 5.203

peak=    8.016 closest distance to " O   HOH Z 256 " =    1.249
peak=    7.746 closest distance to " O   HOH Z 342 " =    1.323
peak=    6.738 closest distance to " O   HOH Z 138 " =    1.786
peak=    6.472 closest distance to " CG  GLN A  77 " =    1.286
peak=    6.203 closest distance to " O   HOH Z 426 " =    1.446
peak=    5.957 closest distance to " O   HOH Z 400 " =    1.282
peak=    5.899 closest distance to " O   HOH Z  46 " =    1.489
peak=    5.770 closest distance to " NH2 ARG A  66 " =    2.567
peak=    5.735 closest distance to " CB  SER A  62 " =    1.182
peak=    5.576 closest distance to " C   TYR A  30 " =    0.900
peak=    5.525 closest distance to " O   SER A  62 " =    0.941
peak=    5.370 closest distance to " CG  ARG A 138 " =    1.282
peak=    5.304 closest distance to " O   ARG A  56 " =    1.059
peak=    5.303 closest distance to " CG  ARG A  66 " =    1.456
peak=    5.217 closest distance to " CG1 ILE A 234 " =    1.406
peak=    5.202 closest distance to " O   HOH Z 279 " =    1.518
peak=    5.196 closest distance to " O   PHE A  61 " =    1.163
peak=    5.056 closest distance to " NE2 HIS A 115 " =    0.996
peak=    5.056 closest distance to " O   HOH Z 159 " =    1.240
peak=    5.055 closest distance to " O   HOH Z  69 " =    1.410
peak=    4.972 closest distance to " CB  GLN A  73 " =    1.172
peak=    4.925 closest distance to " CD  LYS A 289 " =    1.030
peak=    4.903 closest distance to " O   TYR A  30 " =    0.939
peak=    4.886 closest distance to " OG ASER A 164 " =    1.346
peak=    4.876 closest distance to " N   ASP A 298 " =    1.002
peak=    4.838 closest distance to " O   GLN A  55 " =    0.960
peak=    4.836 closest distance to " CG1BVAL A 121 " =    1.471
peak=    4.777 closest distance to " O   HOH Z 278 " =    1.700
peak=    4.772 closest distance to " CB  GLN A  88 " =    1.490
peak=    4.762 closest distance to " CD  GLN A  73 " =    1.321
peak=    4.743 closest distance to " CB  LEU A   5 " =    1.672
peak=    4.718 closest distance to " O   HOH Z 199 " =    1.410
peak=    4.661 closest distance to " NH2 ARG A  56 " =    2.132
peak=    4.640 closest distance to " CG2 VAL A 296 " =    1.182
peak=    4.637 closest distance to " N   PHE A  61 " =    0.743
peak=    4.612 closest distance to " O   HOH Z  37 " =    1.514
peak=    4.585 closest distance to " OD2 ASP A  65 " =    0.995
peak=    4.569 closest distance to " O   HOH Z 246 " =    1.750
peak=    4.566 closest distance to " O   HOH Z 335 " =    1.183
peak=    4.550 closest distance to " CB  ASP A  65 " =    1.034
peak=    4.508 closest distance to " OD1 ASN A  60 " =    1.371
peak=    4.476 closest distance to " CB  ARG A 275 " =    1.061
peak=    4.427 closest distance to " O   HOH Z 422 " =    1.280
peak=    4.425 closest distance to " O   HOH Z 352 " =    1.453
peak=    4.401 closest distance to " CB  SER A  26 " =    0.951
peak=    4.395 closest distance to " C   VAL A 121 " =    1.000
peak=    4.340 closest distance to " N   VAL A  67 " =    0.987
peak=    4.339 closest distance to " O   HOH Z 131 " =    1.116
peak=    4.296 closest distance to " OD2 ASP A 270 " =    0.819
peak=    4.286 closest distance to " CB  VAL A 296 " =    1.260
peak=    4.282 closest distance to " O   HOH Z  49 " =    1.698
peak=    4.274 closest distance to " CB ASER A 164 " =    0.822
peak=    4.273 closest distance to " O   HOH Z 124 " =    2.122
peak=    4.272 closest distance to " O   HOH Z 427 " =    3.882
peak=    4.266 closest distance to " O   HOH Z 130 " =    1.166
peak=    4.264 closest distance to " CA  ILE A 120 " =    1.219
peak=    4.263 closest distance to " O   HOH Z  48 " =    2.081
peak=    4.254 closest distance to " CG1 VAL A 153 " =    1.505
peak=    4.238 closest distance to " OG1 THR A  31 " =    1.095
peak=    4.224 closest distance to " O   HOH Z 221 " =    1.749
peak=    4.210 closest distance to " O   HOH Z 135 " =    1.953
peak=    4.207 closest distance to " O   HOH Z   9 " =    2.392
peak=    4.204 closest distance to " O   GLN A  11 " =    0.886
peak=    4.190 closest distance to " O   HOH Z 343 " =    1.484
peak=    4.176 closest distance to " O   HOH Z 156 " =    2.947
peak=    4.174 closest distance to " CA  ALA A  21 " =    1.870
peak=    4.147 closest distance to " O   HOH Z 192 " =    2.697
peak=    4.116 closest distance to " O   THR A  29 " =    0.793
peak=    4.109 closest distance to " O   HOH Z 374 " =    1.161
peak=    4.108 closest distance to " CG1 ILE A 120 " =    1.189
peak=    4.105 closest distance to " O   ASP A 298 " =    0.975
peak=    4.094 closest distance to " O   HOH Z  22 " =    3.271
peak=    4.091 closest distance to " O  BHOH Z  74 " =    1.256
peak=    4.081 closest distance to " CA  GLU A 152 " =    1.132
peak=    4.054 closest distance to " ND1 HIS A  81 " =    1.569
peak=    4.048 closest distance to " C   SER A  32 " =    1.154
peak=    4.043 closest distance to " C   PRO A  54 " =    0.920
peak=    4.027 closest distance to " CB  ALA A  34 " =    1.280
peak=    4.025 closest distance to " O   HOH Z  53 " =    1.511
peak=    4.024 closest distance to " O   HOH Z 271 " =    1.994
peak=    4.021 closest distance to " CA  GLY A 196 " =    1.142
peak=    4.012 closest distance to " O   HOH Z  20 " =    2.087
peak=    4.006 closest distance to " CB BVAL A  41 " =    1.288
peak=    4.003 closest distance to " CB  ALA A 114 " =    0.842
peak=    3.981 closest distance to " CB  LYS A  76 " =    1.239
peak=    3.980 closest distance to " O   HOH Z 205 " =    1.384
peak=    3.968 closest distance to " CB  GLN A  58 " =    0.963
peak=    3.951 closest distance to " CD  ARG A 269 " =    0.889
peak=    3.951 closest distance to " CB  VAL A 230 " =    1.512
peak=    3.943 closest distance to " O   HOH Z  62 " =    2.163
peak=    3.921 closest distance to " O   HOH Z 272 " =    1.383
peak=    3.921 closest distance to " NZ  LYS A  76 " =    1.296
peak=    3.908 closest distance to " O   HOH Z 117 " =    1.142
peak=    3.907 closest distance to " OE1 GLN A  11 " =    1.943
peak=    3.900 closest distance to " O   ILE A 151 " =    1.451
peak=    3.895 closest distance to " CA  GLU A 277 " =    1.073
peak=    3.889 closest distance to " O   HOH Z 137 " =    1.109
peak=    3.885 closest distance to " O   HOH Z 431 " =    1.889
peak=    3.879 closest distance to " N   VAL A 121 " =    0.875
peak=    3.878 closest distance to " CB  TYR A  30 " =    1.295
peak=    3.874 closest distance to " O   HOH Z  57 " =    1.824
peak=    3.873 closest distance to " CB  ASN A 285 " =    1.015
peak=    3.866 closest distance to " CG AARG A 275 " =    1.137
peak=    3.865 closest distance to " O   GLY A  57 " =    1.068
peak=    3.864 closest distance to " CB  MET A  47 " =    1.070
peak=    3.863 closest distance to " CA  LEU A 282 " =    1.033
peak=    3.862 closest distance to " O   HOH Z 421 " =    1.562
peak=    3.854 closest distance to " CB  PRO A 198 " =    1.145
peak=    3.850 closest distance to " CD ALYS A 290 " =    1.051
peak=    3.848 closest distance to " CB  ALA A 244 " =    1.106
peak=    3.840 closest distance to " O   HOH Z   4 " =    1.485
peak=    3.822 closest distance to " OD1 ASN A  69 " =    2.225
peak=    3.821 closest distance to " OG  SER A  62 " =    3.660
peak=    3.821 closest distance to " OG  SER A  32 " =    1.070
peak=    3.820 closest distance to " O   HOH Z 394 " =    2.062
peak=    3.815 closest distance to " NE2 GLN A  58 " =    3.856
peak=    3.814 closest distance to " CD  LYS A 166 " =    1.883
peak=    3.813 closest distance to " O   HOH Z 363 " =    1.523
peak=    3.808 closest distance to " CG2 VAL A  67 " =    0.968
peak=    3.802 closest distance to " CD1 PHE A  61 " =    1.041
peak=    3.793 closest distance to " O   LEU A  25 " =    0.946
peak=    3.789 closest distance to " O   HOH Z 126 " =    2.218
peak=    3.789 closest distance to " CG2 VAL A  78 " =    0.960
peak=    3.788 closest distance to " CG  PHE A 218 " =    1.131
peak=    3.775 closest distance to " CG  PRO A  54 " =    1.234
peak=    3.774 closest distance to " O   HOH Z 262 " =    1.211
peak=    3.770 closest distance to " OG BSER A 164 " =    2.062
peak=    3.769 closest distance to " O   PRO A 163 " =    1.006
peak=    3.762 closest distance to " NH2BARG A 102 " =    0.952
peak=    3.760 closest distance to " O   HOH Z 195 " =    1.769
peak=    3.754 closest distance to " O   HOH Z 417 " =    1.401
peak=    3.752 closest distance to " OD1 ASN A  60 " =    2.200
peak=    3.749 closest distance to " O   GLU A   2 " =    1.031
peak=    3.748 closest distance to " N   GLY A 111 " =    1.336
peak=    3.748 closest distance to " OE1 GLU A   2 " =    1.470
peak=    3.739 closest distance to " CB  SER A  63 " =    1.283
peak=    3.738 closest distance to " O   HOH Z 331 " =    1.544
peak=    3.736 closest distance to " O   HOH Z 146 " =    1.960
peak=    3.736 closest distance to " O   HOH Z 237 " =    1.973
peak=    3.730 closest distance to " O   HOH Z  43 " =    2.112
peak=    3.726 closest distance to " O   HOH Z 203 " =    0.921
peak=    3.717 closest distance to " CB  PHE A  61 " =    1.199
peak=    3.716 closest distance to " O   GLY A 262 " =    0.869
peak=    3.710 closest distance to " O   HOH Z 412 " =    3.056
peak=    3.698 closest distance to " CG  GLU A 277 " =    3.203
peak=    3.686 closest distance to " CB  ASN A 217 " =    0.983
peak=    3.683 closest distance to " O   HOH Z 149 " =    2.048
peak=    3.680 closest distance to " O   HOH Z 152 " =    1.653
peak=    3.664 closest distance to " CE1 TYR A 116 " =    1.021
peak=    3.656 closest distance to " N   TRP A 177 " =    1.459
peak=    3.650 closest distance to " OG ASER A 134 " =    1.355
peak=    3.647 closest distance to " O   HOH Z 188 " =    0.897
peak=    3.646 closest distance to " N   ALA A 256 " =    1.149
peak=    3.644 closest distance to " O   LYS A 289 " =    0.982
peak=    3.644 closest distance to " O   HOH Z 258 " =    3.040
peak=    3.644 closest distance to " NH1 ARG A 138 " =    0.949
peak=    3.641 closest distance to " N   GLU A  44 " =    1.522
peak=    3.640 closest distance to " CA  ALA A 165 " =    1.408
peak=    3.634 closest distance to " O   HOH Z 402 " =    1.515
peak=    3.632 closest distance to " O   HOH Z 427 " =    1.412
peak=    3.627 closest distance to " O   HOH Z  61 " =    1.249
peak=    3.627 closest distance to " O   HOH Z 404 " =    1.539
peak=    3.620 closest distance to " OE1 GLN A  77 " =    1.007
peak=    3.616 closest distance to " CG1 VAL A 230 " =    1.130
peak=    3.608 closest distance to " O   HOH Z 359 " =    2.993
peak=    3.592 closest distance to " NE  ARG A 138 " =    1.308
peak=    3.591 closest distance to " CG  GLU A 236 " =    0.798
peak=    3.588 closest distance to " O   HOH Z 193 " =    1.927
peak=    3.579 closest distance to " O   THR A  31 " =    1.432
peak=    3.571 closest distance to " CB  TRP A 266 " =    0.971
peak=    3.568 closest distance to " O   HOH Z 236 " =    1.454
peak=    3.566 closest distance to " O   HOH Z 301 " =    1.592
peak=    3.558 closest distance to " CB  ILE A 263 " =    1.004
peak=    3.554 closest distance to " O   SER A 164 " =    1.180
peak=    3.553 closest distance to " CA  ARG A  36 " =    1.135
peak=    3.553 closest distance to " NE2 HIS A  86 " =    1.137
peak=    3.552 closest distance to " O   HOH Z 341 " =    1.367
peak=    3.551 closest distance to " O   HOH Z 316 " =    2.420
peak=    3.545 closest distance to " O   HOH Z 172 " =    2.153
peak=    3.541 closest distance to " O   HOH Z  22 " =    1.125
peak=    3.541 closest distance to " O   HOH Z  92 " =    1.304
peak=    3.540 closest distance to " O   THR A 251 " =    1.376
peak=    3.538 closest distance to " O   GLY A  91 " =    1.468
peak=    3.535 closest distance to " CA  THR A 246 " =    1.051
peak=    3.533 closest distance to " O   ARG A  66 " =    1.279
peak=    3.532 closest distance to " O   HOH Z 103 " =    0.909
peak=    3.525 closest distance to " O   HOH Z 191 " =    1.873
peak=    3.523 closest distance to " CD  ARG A  36 " =    1.314
peak=    3.521 closest distance to " O   TRP A 274 " =    2.470
peak=    3.504 closest distance to " O   HOH Z 258 " =    1.719
peak=    3.499 closest distance to " CG  ASP A 162 " =    1.131
peak=    3.494 closest distance to " CA  LEU A   5 " =    1.038
peak=    3.492 closest distance to " CZ2 TRP A 179 " =    1.604
peak=    3.490 closest distance to " O   HOH Z 133 " =    1.669
peak=    3.487 closest distance to " O   HOH Z   3 " =    1.480
peak=    3.487 closest distance to " O   HOH Z 209 " =    1.307
peak=    3.483 closest distance to " OD2 ASP A  50 " =    1.203
peak=    3.480 closest distance to " OE1 GLN A 183 " =    0.913
peak=    3.474 closest distance to " CA  VAL A 197 " =    0.937
peak=    3.468 closest distance to " O   HOH Z  47 " =    2.463
peak=    3.466 closest distance to " N   TRP A 150 " =    1.147
peak=    3.465 closest distance to " CB  GLN A 183 " =    1.386
peak=    3.461 closest distance to " CB  TYR A 247 " =    0.995
peak=    3.461 closest distance to " N   ALA A 100 " =    0.836
peak=    3.458 closest distance to " N   HIS A 108 " =    1.825
peak=    3.451 closest distance to " OG  SER A   3 " =    1.147
peak=    3.446 closest distance to " CB  ALA A   1 " =    1.496
peak=    3.446 closest distance to " OE2 GLU A  44 " =    1.263
peak=    3.446 closest distance to " O   HOH Z  76 " =    1.633
peak=    3.443 closest distance to " OH  TYR A 293 " =    0.886
peak=    3.442 closest distance to " OD1 ASN A 301 " =    1.239
peak=    3.437 closest distance to " CG  MET A 185 " =    1.274
peak=    3.431 closest distance to " O   HOH Z  24 " =    1.989
peak=    3.430 closest distance to " O   HOH Z 102 " =    1.435
peak=    3.425 closest distance to " CG  LEU A 101 " =    1.444
peak=    3.417 closest distance to " CB  SER A 273 " =    0.887
peak=    3.412 closest distance to " NH2BARG A 145 " =    1.866
peak=    3.409 closest distance to " OD1 ASP A 238 " =    1.048
peak=    3.409 closest distance to " O   HOH Z 194 " =    1.990
peak=    3.405 closest distance to " N   SER A 164 " =    0.856
peak=    3.402 closest distance to " CG  LEU A 281 " =    1.083
peak=    3.401 closest distance to " CD1 LEU A   5 " =    1.151
peak=    3.399 closest distance to " O   HOH Z  68 " =    1.750
peak=    3.398 closest distance to " NH1AARG A 190 " =    1.614
peak=    3.396 closest distance to " N   LYS A 193 " =    0.987
peak=    3.396 closest distance to " O   HOH Z  63 " =    2.159
peak=    3.395 closest distance to " CA  LYS A 117 " =    1.384
peak=    3.394 closest distance to " CA  GLY A  75 " =    0.983
peak=    3.392 closest distance to " O   HOH Z 343 " =    1.829
peak=    3.387 closest distance to " O   HOH Z 227 " =    2.263
peak=    3.385 closest distance to " CG2 THR A  31 " =    1.157
peak=    3.383 closest distance to " CA  PRO A  90 " =    0.954
peak=    3.382 closest distance to " NH1BARG A 275 " =    1.025
peak=    3.377 closest distance to " CA  TRP A  70 " =    0.882
peak=    3.373 closest distance to " CA  LEU A 101 " =    1.346
peak=    3.368 closest distance to " CG2 VAL A 230 " =    1.081
peak=    3.367 closest distance to " O   HOH Z 126 " =    1.702
peak=    3.361 closest distance to " CB  SER A 141 " =    1.273
peak=    3.360 closest distance to " O   HOH Z 432 " =    1.390
peak=    3.356 closest distance to " ND2 ASN A  45 " =    1.392
peak=    3.355 closest distance to " O   HOH Z 164 " =    2.139
peak=    3.352 closest distance to " O   HOH Z 220 " =    1.513
peak=    3.350 closest distance to " NH2 ARG A  36 " =    0.951
peak=    3.340 closest distance to " CD1 LEU A 300 " =    1.043
peak=    3.336 closest distance to " CA  GLY A 267 " =    1.511
peak=    3.331 closest distance to " CD  LYS A  76 " =    1.417
peak=    3.326 closest distance to " O   HOH Z 236 " =    1.767
peak=    3.325 closest distance to " O   HOH Z  39 " =    1.304
peak=    3.320 closest distance to " CD2 LEU A   5 " =    1.630
peak=    3.320 closest distance to " O   HOH Z 174 " =    2.015
peak=    3.317 closest distance to " O   HOH Z 403 " =    1.432
peak=    3.316 closest distance to " O   HOH Z 428 " =    3.893
peak=    3.316 closest distance to " N   ASN A  39 " =    1.294
peak=    3.316 closest distance to " O   HOH Z  98 " =    1.906
peak=    3.310 closest distance to " CA  GLY A 302 " =    2.290
peak=    3.308 closest distance to " CA  LEU A 143 " =    1.141
peak=    3.306 closest distance to " O   HOH Z  80 " =    2.469
peak=    3.304 closest distance to " O   HOH Z 192 " =    1.779
peak=    3.302 closest distance to " O   HOH Z 340 " =    1.576
peak=    3.297 closest distance to " O   HOH Z 324 " =    1.943
peak=    3.293 closest distance to " CA  ALA A 248 " =    1.160
peak=    3.293 closest distance to " CB  PHE A  61 " =    1.411
peak=    3.288 closest distance to " OG BSER A 258 " =    2.709
peak=    3.288 closest distance to " CA  GLY A  23 " =    1.037
peak=    3.287 closest distance to " O   HOH Z  97 " =    1.723
peak=    3.287 closest distance to " O   HOH Z 337 " =    2.053
peak=    3.282 closest distance to " O   HOH Z 211 " =    1.478
peak=    3.280 closest distance to " O   HOH Z 217 " =    2.059
peak=    3.274 closest distance to " O   HOH Z  57 " =    2.035
peak=    3.268 closest distance to " CG2 ILE A  49 " =    2.216
peak=    3.265 closest distance to " O   HOH Z 272 " =    2.135
peak=    3.263 closest distance to " O   HOH Z  48 " =    1.963
peak=    3.262 closest distance to " O   HOH Z 253 " =    1.437
peak=    3.261 closest distance to " CG2 VAL A 268 " =    1.049
peak=    3.261 closest distance to " O   HOH Z 368 " =    1.414
peak=    3.257 closest distance to " O   HOH Z 250 " =    1.798
peak=    3.253 closest distance to " O   HOH Z 299 " =    1.585
peak=    3.252 closest distance to " O   ALA A  10 " =    1.456
peak=    3.250 closest distance to " O   HOH Z 375 " =    1.157
peak=    3.249 closest distance to " CD  ARG A  36 " =    0.956
peak=    3.248 closest distance to " CB  GLN A 194 " =    1.064
peak=    3.244 closest distance to " CA  ALA A 295 " =    0.916
peak=    3.234 closest distance to " N   TYR A  15 " =    1.127
peak=    3.231 closest distance to " CB  GLU A 277 " =    1.090
peak=    3.231 closest distance to " CB  ALA A 129 " =    0.842
peak=    3.229 closest distance to " O   HOH Z 182 " =    1.165
peak=    3.225 closest distance to " O   HOH Z  14 " =    1.877
peak=    3.223 closest distance to " N   TYR A 169 " =    1.651
peak=    3.223 closest distance to " CG2 VAL A 197 " =    1.414
peak=    3.221 closest distance to " N   VAL A 257 " =    1.396
peak=    3.221 closest distance to " CD  LYS A 119 " =    1.165
peak=    3.220 closest distance to " O   HOH Z   1 " =    2.793
peak=    3.218 closest distance to " O   HOH Z 368 " =    2.859
peak=    3.217 closest distance to " CG  GLN A  73 " =    2.772
peak=    3.215 closest distance to " C   PRO A 163 " =    1.656
peak=    3.214 closest distance to " CG2 THR A   4 " =    1.480
peak=    3.212 closest distance to " O   HOH Z 240 " =    1.543
peak=    3.211 closest distance to " CA  ALA A 160 " =    1.026
peak=    3.208 closest distance to " O   HOH Z 285 " =    3.233
peak=    3.202 closest distance to " CA  VAL A  41 " =    0.797
peak=    3.193 closest distance to " O   HOH Z 118 " =    1.969
peak=    3.193 closest distance to " CG2 THR A  18 " =    1.517
peak=    3.192 closest distance to " O   HOH Z 403 " =    2.205
peak=    3.191 closest distance to " CD  ARG A  66 " =    1.409
peak=    3.191 closest distance to " O   HOH Z  54 " =    0.967
peak=    3.191 closest distance to " CB  VAL A 265 " =    1.458
peak=    3.190 closest distance to " N   SER A 271 " =    1.326
peak=    3.190 closest distance to " O   HOH Z  11 " =    1.483
peak=    3.189 closest distance to " CB  PRO A 163 " =    1.110
peak=    3.188 closest distance to " OD1 ASP A 298 " =    0.789
peak=    3.186 closest distance to " O   HOH Z 270 " =    2.311
peak=    3.184 closest distance to " O   HOH Z  19 " =    1.475
peak=    3.181 closest distance to " CE1 HIS A 108 " =    1.204
peak=    3.173 closest distance to " O   HOH Z  66 " =    2.159
peak=    3.172 closest distance to " O   HOH Z 163 " =    1.896
peak=    3.167 closest distance to " CD2 HIS A  81 " =    1.459
peak=    3.167 closest distance to " CB  ARG A 219 " =    1.304
peak=    3.162 closest distance to " O   HOH Z 379 " =    2.475
peak=    3.162 closest distance to " O   HOH Z 321 " =    0.896
peak=    3.156 closest distance to " O   HOH Z 364 " =    1.739
peak=    3.155 closest distance to " NZ  LYS A 117 " =    2.947
peak=    3.150 closest distance to " CB  LEU A 281 " =    0.894
peak=    3.145 closest distance to " CA  SER A  12 " =    1.292
peak=    3.143 closest distance to " O   HOH Z 310 " =    1.561
peak=    3.140 closest distance to " O   HOH Z 132 " =    1.383
peak=    3.136 closest distance to " OD1 ASN A 176 " =    0.833
peak=    3.133 closest distance to " CD2 TYR A  68 " =    0.930
peak=    3.133 closest distance to " NH1 ARG A  36 " =    1.250
peak=    3.123 closest distance to " O   HOH Z 116 " =    3.972
peak=    3.117 closest distance to " CZ3 TRP A 274 " =    4.578
peak=    3.110 closest distance to " O   ASN A 301 " =    2.681
peak=    3.109 closest distance to " O   PRO A 198 " =    1.459
peak=    3.105 closest distance to " CA  PRO A 198 " =    0.977
peak=    3.090 closest distance to " O   HOH Z 189 " =    2.505
peak=    3.085 closest distance to " CG1 VAL A 268 " =    1.081
peak=    3.075 closest distance to " CA  ASN A 110 " =    1.257
peak=    3.064 closest distance to " O   GLY A 211 " =    1.048
peak=    3.049 closest distance to " CZ  TYR A  68 " =    0.746
peak=    3.046 closest distance to " OH  TYR A  30 " =    1.298
peak=    3.045 closest distance to " O   HOH Z 298 " =    5.203
peak=    3.037 closest distance to " O   HOH Z 163 " =    3.165
peak=    3.026 closest distance to " O   HOH Z 369 " =    1.339
peak=    3.023 closest distance to " CG  GLN A  11 " =    0.908
peak=    3.020 closest distance to " O   HOH Z 401 " =    1.242

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 251         
Filter by distance & map next to the model:
   mapped sites are within: 0.612 - 5.203
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 246 from: 251
   mapped sites are within: 0.780 - 5.203

peak=   -4.823 closest distance to " CB  SER A  62 " =    1.100
peak=   -4.742 closest distance to " N   ARG A 275 " =    0.998
peak=   -4.722 closest distance to " O   VAL A 121 " =    1.143
peak=   -4.698 closest distance to " CA  SER A 164 " =    1.273
peak=   -4.539 closest distance to " O   HOH Z 292 " =    4.539
peak=   -4.484 closest distance to " NH2 ARG A  66 " =    1.482
peak=   -4.454 closest distance to " C   TYR A  30 " =    0.782
peak=   -4.444 closest distance to " NH2 ARG A  36 " =    1.024
peak=   -4.219 closest distance to " O   HOH Z  52 " =    2.147
peak=   -4.208 closest distance to " O   ARG A  56 " =    1.072
peak=   -4.207 closest distance to " CA  ALA A 114 " =    1.130
peak=   -4.199 closest distance to " O   SER A  62 " =    1.644
peak=   -4.197 closest distance to " O   HOH Z 380 " =    4.022
peak=   -4.158 closest distance to " O   HOH Z 166 " =    1.684
peak=   -4.153 closest distance to " OG ASER A 134 " =    0.970
peak=   -4.128 closest distance to " OG1 THR A  82 " =    1.557
peak=   -4.109 closest distance to " O   PRO A  54 " =    1.361
peak=   -4.101 closest distance to " OD2 ASP A 171 " =    1.801
peak=   -4.095 closest distance to " O   ALA A   1 " =    2.258
peak=   -4.085 closest distance to " CD  GLU A 236 " =    1.146
peak=   -4.065 closest distance to " CD2 LEU A 237 " =    2.600
peak=   -3.981 closest distance to " N   VAL A  67 " =    1.085
peak=   -3.956 closest distance to " C   ALA A 299 " =    0.857
peak=   -3.949 closest distance to " O   HOH Z 401 " =    1.469
peak=   -3.948 closest distance to " CB  GLN A  55 " =    1.638
peak=   -3.946 closest distance to " CA  GLN A  58 " =    1.226
peak=   -3.933 closest distance to " N   THR A 264 " =    1.452
peak=   -3.923 closest distance to " CD2 HIS A 115 " =    1.052
peak=   -3.917 closest distance to " OG  SER A  32 " =    1.343
peak=   -3.913 closest distance to " CE2 TRP A  85 " =    1.070
peak=   -3.869 closest distance to " O   HOH Z  37 " =    1.306
peak=   -3.868 closest distance to " O   HOH Z 159 " =    1.596
peak=   -3.861 closest distance to " O   HOH Z 422 " =    2.410
peak=   -3.860 closest distance to " O   HOH Z 410 " =    2.577
peak=   -3.843 closest distance to " N   ASP A 272 " =    1.213
peak=   -3.839 closest distance to " O   HOH Z  53 " =    1.668
peak=   -3.812 closest distance to " CA  ALA A 137 " =    2.651
peak=   -3.794 closest distance to " O   PHE A  61 " =    0.782
peak=   -3.791 closest distance to " O   HOH Z 342 " =    1.282
peak=   -3.787 closest distance to " NE2 GLN A  88 " =    1.101
peak=   -3.784 closest distance to " CB  TRP A  70 " =    2.908
peak=   -3.773 closest distance to " CB  TRP A 150 " =    1.664
peak=   -3.770 closest distance to " O   HOH Z 150 " =    2.809
peak=   -3.756 closest distance to " C   ASN A 285 " =    2.546
peak=   -3.746 closest distance to " O   HOH Z  50 " =    1.074
peak=   -3.741 closest distance to " O   THR A  29 " =    0.855
peak=   -3.740 closest distance to " OD2 ASP A 270 " =    1.133
peak=   -3.736 closest distance to " CB  GLN A  73 " =    1.125
peak=   -3.725 closest distance to " CD2 PHE A  59 " =    2.467
peak=   -3.722 closest distance to " CG  ASN A 284 " =    1.975
peak=   -3.720 closest distance to " NH2BARG A 145 " =    1.629
peak=   -3.707 closest distance to " O   HOH Z 274 " =    2.627
peak=   -3.696 closest distance to " OG1 THR A 294 " =    2.831
peak=   -3.689 closest distance to " CG  PHE A 130 " =    1.289
peak=   -3.683 closest distance to " N   GLY A  75 " =    1.372
peak=   -3.675 closest distance to " N   PHE A  61 " =    0.913
peak=   -3.664 closest distance to " O   HOH Z 316 " =    2.242
peak=   -3.663 closest distance to " CB  SER A  26 " =    1.070
peak=   -3.656 closest distance to " OE1 GLN A 183 " =    1.040
peak=   -3.656 closest distance to " O   TYR A  30 " =    0.801
peak=   -3.655 closest distance to " O   HOH Z 137 " =    1.758
peak=   -3.650 closest distance to " O   HOH Z 166 " =    2.499
peak=   -3.647 closest distance to " O   HOH Z  50 " =    2.126
peak=   -3.641 closest distance to " CD2 TYR A 293 " =    1.837
peak=   -3.633 closest distance to " O   HOH Z 151 " =    1.388
peak=   -3.631 closest distance to " CD  ARG A 259 " =    1.833
peak=   -3.629 closest distance to " O   HOH Z 180 " =    1.202
peak=   -3.628 closest distance to " O   PRO A 198 " =    1.324
peak=   -3.627 closest distance to " CG  GLU A   2 " =    1.125
peak=   -3.624 closest distance to " O   HOH Z 132 " =    1.135
peak=   -3.624 closest distance to " O   HOH Z 377 " =    1.800
peak=   -3.611 closest distance to " O   HOH Z 435 " =    2.549
peak=   -3.607 closest distance to " O   TRP A 179 " =    2.272
peak=   -3.607 closest distance to " O   HOH Z 111 " =    1.164
peak=   -3.594 closest distance to " CD  GLN A 223 " =    1.791
peak=   -3.588 closest distance to " O   HOH Z 231 " =    1.464
peak=   -3.588 closest distance to " C   GLY A 118 " =    2.261
peak=   -3.587 closest distance to " CA  ASP A  65 " =    1.146
peak=   -3.586 closest distance to " O   TYR A  15 " =    1.447
peak=   -3.583 closest distance to " O   HOH Z 325 " =    1.368
peak=   -3.568 closest distance to " CA  GLY A 133 " =    1.995
peak=   -3.565 closest distance to " CB  SER A  62 " =    2.263
peak=   -3.564 closest distance to " N   GLU A   2 " =    1.247
peak=   -3.561 closest distance to " CD2 PHE A  61 " =    2.054
peak=   -3.552 closest distance to " CG2 THR A   4 " =    2.012
peak=   -3.552 closest distance to " N   PRO A 163 " =    0.945
peak=   -3.551 closest distance to " CB  ALA A 100 " =    2.095
peak=   -3.543 closest distance to " O   TRP A 150 " =    1.078
peak=   -3.539 closest distance to " CB  ALA A  64 " =    2.076
peak=   -3.537 closest distance to " CG  ARG A 269 " =    2.478
peak=   -3.513 closest distance to " O   HOH Z 130 " =    0.892
peak=   -3.511 closest distance to " O   HOH Z 309 " =    1.265
peak=   -3.508 closest distance to " O   HOH Z 139 " =    3.526
peak=   -3.503 closest distance to " CG  ASP A  50 " =    2.114
peak=   -3.502 closest distance to " O   HOH Z 186 " =    1.739
peak=   -3.501 closest distance to " O   LYS A  76 " =    0.990
peak=   -3.501 closest distance to " CG1AVAL A  41 " =    2.410
peak=   -3.485 closest distance to " OD2 ASP A  65 " =    1.404
peak=   -3.482 closest distance to " O   HOH Z 335 " =    0.966
peak=   -3.470 closest distance to " C   LEU A   5 " =    1.252
peak=   -3.469 closest distance to " SD  MET A  93 " =    1.811
peak=   -3.468 closest distance to " O   HOH Z 281 " =    2.559
peak=   -3.467 closest distance to " O   HOH Z 340 " =    1.101
peak=   -3.466 closest distance to " NE2 GLN A  88 " =    0.807
peak=   -3.465 closest distance to " O   GLN A  73 " =    2.532
peak=   -3.460 closest distance to " O   HOH Z 314 " =    2.463
peak=   -3.456 closest distance to " OD2 ASP A 132 " =    1.875
peak=   -3.454 closest distance to " O   PHE A  38 " =    1.347
peak=   -3.453 closest distance to " O   HOH Z  91 " =    2.167
peak=   -3.452 closest distance to " O   HOH Z 256 " =    1.761
peak=   -3.451 closest distance to " CG  GLU A  53 " =    1.621
peak=   -3.447 closest distance to " O   HOH Z 277 " =    4.961
peak=   -3.444 closest distance to " OG  SER A  63 " =    1.365
peak=   -3.428 closest distance to " O   HOH Z 161 " =    1.056
peak=   -3.428 closest distance to " CG2 ILE A  49 " =    2.610
peak=   -3.426 closest distance to " O   HOH Z  66 " =    1.899
peak=   -3.424 closest distance to " CD2 LEU A 237 " =    2.675
peak=   -3.423 closest distance to " CA  VAL A 197 " =    1.036
peak=   -3.416 closest distance to " O   HOH Z 146 " =    1.516
peak=   -3.411 closest distance to " CG2 THR A 251 " =    1.533
peak=   -3.411 closest distance to " O   HOH Z  97 " =    3.992
peak=   -3.410 closest distance to " O   ALA A  34 " =    1.925
peak=   -3.409 closest distance to " O   HOH Z 250 " =    1.193
peak=   -3.404 closest distance to " C   THR A  31 " =    1.262
peak=   -3.404 closest distance to " CG1AVAL A 121 " =    1.106
peak=   -3.401 closest distance to " N   THR A 235 " =    1.292
peak=   -3.400 closest distance to " OG  SER A 273 " =    2.153
peak=   -3.396 closest distance to " CB  ALA A 291 " =    2.372
peak=   -3.388 closest distance to " CG  ARG A 138 " =    0.903
peak=   -3.382 closest distance to " O   HOH Z 423 " =    3.141
peak=   -3.379 closest distance to " O   HOH Z 197 " =    2.000
peak=   -3.365 closest distance to " O   HOH Z  46 " =    1.242
peak=   -3.362 closest distance to " SG  CYS A 254 " =    3.385
peak=   -3.358 closest distance to " OD1 ASP A 286 " =    2.753
peak=   -3.356 closest distance to " CB  THR A 157 " =    2.368
peak=   -3.356 closest distance to " N   SER A   3 " =    1.200
peak=   -3.353 closest distance to " CA  ASN A 127 " =    1.026
peak=   -3.353 closest distance to " OG  SER A   3 " =    2.004
peak=   -3.350 closest distance to " O   HOH Z  86 " =    2.605
peak=   -3.350 closest distance to " O   HOH Z 388 " =    1.803
peak=   -3.343 closest distance to " O   HOH Z   7 " =    1.564
peak=   -3.342 closest distance to " C   ASN A 187 " =    1.858
peak=   -3.342 closest distance to " CG1 ILE A 263 " =    1.943
peak=   -3.338 closest distance to " NH2 ARG A  79 " =    1.286
peak=   -3.335 closest distance to " O   HOH Z 420 " =    5.203
peak=   -3.333 closest distance to " O   HOH Z 215 " =    2.977
peak=   -3.333 closest distance to " O   HOH Z 159 " =    1.185
peak=   -3.328 closest distance to " O   SER A  62 " =    0.780
peak=   -3.328 closest distance to " N   VAL A  67 " =    0.887
peak=   -3.328 closest distance to " CB  ALA A 131 " =    2.003
peak=   -3.326 closest distance to " NE  ARG A  24 " =    1.645
peak=   -3.326 closest distance to " CG1 VAL A 296 " =    1.389
peak=   -3.326 closest distance to " O   HOH Z 244 " =    1.147
peak=   -3.325 closest distance to " CZ  TYR A  30 " =    1.073
peak=   -3.325 closest distance to " CD1 PHE A  59 " =    1.856
peak=   -3.324 closest distance to " NH1BARG A 190 " =    1.948
peak=   -3.324 closest distance to " O   HOH Z 174 " =    1.303
peak=   -3.321 closest distance to " O   HOH Z 414 " =    1.424
peak=   -3.315 closest distance to " CG  GLU A   2 " =    1.352
peak=   -3.314 closest distance to " OD2 ASP A 298 " =    2.132
peak=   -3.313 closest distance to " CA  SER A 288 " =    1.965
peak=   -3.309 closest distance to " CB  ALA A 161 " =    2.601
peak=   -3.300 closest distance to " O   HOH Z 219 " =    5.053
peak=   -3.300 closest distance to " C   GLN A  55 " =    0.911
peak=   -3.299 closest distance to " SG BCYS A 201 " =    1.073
peak=   -3.290 closest distance to " O   HOH Z 426 " =    0.982
peak=   -3.284 closest distance to " N   LEU A  25 " =    1.357
peak=   -3.281 closest distance to " O   HOH Z 345 " =    2.546
peak=   -3.280 closest distance to " CE3 TRP A  70 " =    1.169
peak=   -3.274 closest distance to " CB  HIS A  81 " =    1.757
peak=   -3.264 closest distance to " N   GLY A 241 " =    2.284
peak=   -3.262 closest distance to " CG  ARG A 259 " =    2.548
peak=   -3.262 closest distance to " O   HOH Z 137 " =    1.229
peak=   -3.261 closest distance to " O   HOH Z 130 " =    2.629
peak=   -3.261 closest distance to " O   HOH Z 134 " =    2.068
peak=   -3.259 closest distance to " CB  ASN A 110 " =    1.115
peak=   -3.256 closest distance to " O   HOH Z  48 " =    3.827
peak=   -3.246 closest distance to " OD1 ASN A 301 " =    1.685
peak=   -3.244 closest distance to " CG1BVAL A  72 " =    2.038
peak=   -3.240 closest distance to " CE3 TRP A 150 " =    1.864
peak=   -3.239 closest distance to " OD1 ASN A 110 " =    0.907
peak=   -3.237 closest distance to " O   HOH Z 378 " =    2.053
peak=   -3.235 closest distance to " O   ASP A  65 " =    0.795
peak=   -3.230 closest distance to " CE  MET A 105 " =    2.270
peak=   -3.227 closest distance to " CG2 VAL A 230 " =    1.255
peak=   -3.227 closest distance to " O   LEU A 167 " =    1.572
peak=   -3.227 closest distance to " O   HOH Z  43 " =    1.754
peak=   -3.223 closest distance to " OD1 ASN A 148 " =    1.236
peak=   -3.222 closest distance to " O   ILE A 106 " =    2.055
peak=   -3.220 closest distance to " O   HOH Z 198 " =    1.624
peak=   -3.219 closest distance to " CD1 ILE A 109 " =    1.205
peak=   -3.217 closest distance to " N   GLN A  58 " =    1.804
peak=   -3.216 closest distance to " O   HOH Z 269 " =    3.543
peak=   -3.215 closest distance to " CG2 THR A 182 " =    2.355
peak=   -3.214 closest distance to " O   GLY A  80 " =    1.076
peak=   -3.207 closest distance to " OD2 ASP A 162 " =    1.663
peak=   -3.205 closest distance to " O  BHOH Z  74 " =    1.094
peak=   -3.204 closest distance to " O   HOH Z  46 " =    1.618
peak=   -3.195 closest distance to " O   HOH Z   1 " =    1.377
peak=   -3.191 closest distance to " CB  ARG A 138 " =    2.319
peak=   -3.184 closest distance to " CD1 ILE A 106 " =    2.097
peak=   -3.182 closest distance to " O   HOH Z  92 " =    1.374
peak=   -3.182 closest distance to " CB  SER A 206 " =    1.657
peak=   -3.182 closest distance to " O   GLN A  58 " =    1.024
peak=   -3.180 closest distance to " CA  TYR A  68 " =    2.373
peak=   -3.179 closest distance to " O   ASN A  69 " =    0.940
peak=   -3.173 closest distance to " O   HOH Z 165 " =    2.162
peak=   -3.169 closest distance to " O   GLN A  77 " =    2.050
peak=   -3.163 closest distance to " O   HOH Z  60 " =    1.515
peak=   -3.161 closest distance to " O   HOH Z  53 " =    1.175
peak=   -3.155 closest distance to " C   MET A 188 " =    1.471
peak=   -3.155 closest distance to " CG1 VAL A 197 " =    1.407
peak=   -3.151 closest distance to " CD1 LEU A   5 " =    1.159
peak=   -3.150 closest distance to " O   HOH Z  38 " =    1.366
peak=   -3.148 closest distance to " OE1 GLU A  37 " =    0.949
peak=   -3.139 closest distance to " CB  TRP A 177 " =    2.261
peak=   -3.138 closest distance to " O   THR A  18 " =    1.609
peak=   -3.127 closest distance to " CE2 PHE A 218 " =    2.010
peak=   -3.125 closest distance to " O   HOH Z 219 " =    5.090
peak=   -3.124 closest distance to " O   HOH Z 137 " =    1.191
peak=   -3.121 closest distance to " N   VAL A  72 " =    0.918
peak=   -3.112 closest distance to " O   HOH Z 427 " =    1.236
peak=   -3.110 closest distance to " NE1 TRP A 150 " =    2.230
peak=   -3.107 closest distance to " O   HOH Z 387 " =    1.594
peak=   -3.104 closest distance to " CA  SER A 276 " =    1.440
peak=   -3.102 closest distance to " CG  GLN A  11 " =    1.270
peak=   -3.102 closest distance to " CD2 LEU A 237 " =    2.651
peak=   -3.102 closest distance to " O   HOH Z 366 " =    1.627
peak=   -3.101 closest distance to " O   HOH Z  18 " =    1.597
peak=   -3.100 closest distance to " O   HOH Z 109 " =    3.610
peak=   -3.096 closest distance to " O   ILE A 120 " =    1.240
peak=   -3.093 closest distance to " CD1 ILE A 239 " =    2.075
peak=   -3.088 closest distance to " O   HOH Z 175 " =    5.153
peak=   -3.088 closest distance to " NE BARG A 102 " =    2.236
peak=   -3.085 closest distance to " CB  CYS A 201 " =    2.084
peak=   -3.079 closest distance to " SG  CYS A 254 " =    2.128
peak=   -3.074 closest distance to " CG1 VAL A  67 " =    2.342
peak=   -3.061 closest distance to " O   MET A 113 " =    1.169
peak=   -3.056 closest distance to " CG2 THR A 279 " =    2.161
peak=   -3.056 closest distance to " O   HOH Z  55 " =    2.520
peak=   -3.052 closest distance to " NE2 GLN A  58 " =    2.726
peak=   -3.046 closest distance to " O   HOH Z 109 " =    1.227
peak=   -3.031 closest distance to " CA  THR A  31 " =    0.986
peak=   -3.031 closest distance to " O   HOH Z 326 " =    4.433
peak=   -3.028 closest distance to " CG  LEU A 282 " =    2.494
peak=   -3.009 closest distance to " OD1 ASN A  39 " =    2.281

================= 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    :  0.5141 0.5104   6.314292e+00   6.302528e+00
   1_bss:  0.5059 0.5025   6.223508e+00   6.216864e+00
   1_xyz:  0.4585 0.4792   6.263480e+00   6.278404e+00
   1_adp:  0.4244 0.4802   6.227158e+00   6.274824e+00
   1_occ:  0.4241 0.4806   6.226752e+00   6.275004e+00
   2_bss:  0.4220 0.4763   6.228183e+00   6.274721e+00
   2_xyz:  0.3714 0.4455   6.148654e+00   6.246271e+00
   2_adp:  0.3621 0.4433   6.138679e+00   6.239522e+00
   2_occ:  0.3619 0.4441   6.138793e+00   6.239657e+00
   3_bss:  0.3616 0.4414   6.138535e+00   6.238212e+00
   3_xyz:  0.3042 0.3735   6.002178e+00   6.134767e+00
   3_adp:  0.2790 0.3542   5.941854e+00   6.098375e+00
   3_occ:  0.2789 0.3539   5.941555e+00   6.098178e+00
   4_bss:  0.2776 0.3532   5.939075e+00   6.095936e+00
   4_xyz:  0.2366 0.3058   5.803875e+00   5.986483e+00
   4_adp:  0.2244 0.2960   5.770261e+00   5.962962e+00
   4_occ:  0.2243 0.2957   5.769651e+00   5.962256e+00
   5_bss:  0.2249 0.2960   5.769941e+00   5.961618e+00
   5_xyz:  0.1819 0.2436   5.579566e+00   5.793366e+00
   5_adp:  0.1640 0.2260   5.500154e+00   5.726931e+00
   5_occ:  0.1638 0.2262   5.500282e+00   5.727670e+00
   5_bss:  0.1646 0.2271   5.503917e+00   5.731469e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   5.456  10.425   7.350   0.000   0.000   0.000
   1_xyz:  0.300  20.000   5.456  10.425   7.350   0.000   0.000   0.000
   1_adp:  0.300  20.000   5.456  10.425   7.350   0.000   0.000   0.000
   1_occ:  0.300  20.000   5.456  10.425   7.350   0.000   0.000   0.000
   2_bss:  0.296  33.735   2.175   5.843   4.076   0.000   0.000   0.000
   2_xyz:  0.296  33.735   2.175   5.843   4.076   0.000   0.000   0.000
   2_adp:  0.296  33.735   2.175   5.843   4.076   0.000   0.000   0.000
   2_occ:  0.296  33.735   2.175   5.843   4.076   0.000   0.000   0.000
   3_bss:  0.295  33.735   1.513   3.931   2.472   0.000   0.000   0.000
   3_xyz:  0.295  33.735   1.513   3.931   2.472   0.000   0.000   0.000
   3_adp:  0.295  33.735   1.513   3.931   2.472   0.000   0.000   0.000
   3_occ:  0.295  33.735   1.513   3.931   2.472   0.000   0.000   0.000
   4_bss:  0.300  33.735   0.648   2.538   1.087   0.000   0.000   0.000
   4_xyz:  0.300  33.735   0.648   2.538   1.087   0.000   0.000   0.000
   4_adp:  0.300  33.735   0.648   2.538   1.087   0.000   0.000   0.000
   4_occ:  0.300  33.735   0.648   2.538   1.087   0.000   0.000   0.000
   5_bss:  0.297  33.735   0.345   1.998   0.697   0.000   0.000   0.000
   5_xyz:  0.297  33.735   0.345   1.998   0.697   0.000   0.000   0.000
   5_adp:  0.297  33.735   0.345   1.998   0.697   0.000   0.000   0.000
   5_occ:  0.297  33.735   0.345   1.998   0.697   0.000   0.000   0.000
   5_bss:  0.319  50.703  -0.578   0.763  -0.185   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  66.508 0.3088  0.3701    84812.490
   1_bss:  65.742 0.3175  0.4651    82157.908
   1_xyz:  61.328 0.3739  0.5389    72479.222
   1_adp:  61.370 0.3728  0.6109    71500.118
   1_occ:  61.471 0.3714  0.6072    71639.842
   2_bss:  61.354 0.3727  0.5471    71276.944
   2_xyz:  55.692 0.4457  0.6691    62591.672
   2_adp:  53.256 0.4776  0.7170    59935.092
   2_occ:  53.316 0.4768  0.7150    59996.055
   3_bss:  53.115 0.4792  0.6868    59510.927
   3_xyz:  41.866 0.6191  0.8684    40322.485
   3_adp:  38.879 0.6550  0.8931    35641.138
   3_occ:  38.903 0.6547  0.8925    35632.120
   4_bss:  38.725 0.6566  0.8572    35293.220
   4_xyz:  32.316 0.7307  0.9270    25474.855
   4_adp:  30.903 0.7471  0.9292    23987.161
   4_occ:  30.878 0.7473  0.9294    23943.204
   5_bss:  30.812 0.7480  0.9165    23847.600
   5_xyz:  24.764 0.8123  0.9672    15585.168
   5_adp:  22.551 0.8354  0.9678    13452.811
   5_occ:  22.570 0.8353  0.9674    13484.599
   5_bss:  22.636 0.8348  0.9582    13620.154
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.089   5.3723e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.089   5.3723e+01
   1_xyz:   1.774  0.013  0.108 18.480  0.007  4.119   1.5727e-01
   1_adp:   1.774  0.013  0.108 18.480  0.007  4.119   1.5727e-01
   1_occ:   1.774  0.013  0.108 18.480  0.007  4.119   1.5727e-01
   2_bss:   1.774  0.013  0.108 18.480  0.007  4.119   1.5727e-01
   2_xyz:   1.499  0.011  0.096 18.252  0.006  4.108   1.4052e-01
   2_adp:   1.499  0.011  0.096 18.252  0.006  4.108   1.4052e-01
   2_occ:   1.499  0.011  0.096 18.252  0.006  4.108   1.4052e-01
   3_bss:   1.499  0.011  0.096 18.252  0.006  4.108   1.4052e-01
   3_xyz:   1.446  0.010  0.100 17.331  0.005  4.117   1.2014e-01
   3_adp:   1.446  0.010  0.100 17.331  0.005  4.117   1.2014e-01
   3_occ:   1.446  0.010  0.100 17.331  0.005  4.117   1.2014e-01
   4_bss:   1.446  0.010  0.100 17.331  0.005  4.117   1.2014e-01
   4_xyz:   1.088  0.007  0.076 16.297  0.004  4.113   7.2913e-02
   4_adp:   1.088  0.007  0.076 16.297  0.004  4.113   7.2913e-02
   4_occ:   1.088  0.007  0.076 16.297  0.004  4.113   7.2913e-02
   5_bss:   1.088  0.007  0.076 16.297  0.004  4.113   7.2913e-02
   5_xyz:   1.157  0.008  0.085 16.043  0.004  4.128   7.9351e-02
   5_adp:   1.157  0.008  0.085 16.043  0.004  4.128   7.9351e-02
   5_occ:   1.157  0.008  0.085 16.043  0.004  4.128   7.9351e-02
   5_bss:   1.157  0.008  0.085 16.043  0.004  4.128   7.9351e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.674   6.9584e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.674   6.9584e+00
   1_xyz:  15.018  0.125  0.505 87.862  0.051  2.024   1.0273e-01
   1_adp:  15.018  0.125  0.505 87.862  0.051  2.024   1.0273e-01
   1_occ:  15.018  0.125  0.505 87.862  0.051  2.024   1.0273e-01
   2_bss:  15.018  0.125  0.505 87.862  0.051  2.024   1.0273e-01
   2_xyz:   9.102  0.090  0.275 86.636  0.044  1.922   7.7814e-02
   2_adp:   9.102  0.090  0.275 86.636  0.044  1.922   7.7814e-02
   2_occ:   9.102  0.090  0.275 86.636  0.044  1.922   7.7814e-02
   3_bss:   9.102  0.090  0.275 86.636  0.044  1.922   7.7814e-02
   3_xyz:   9.593  0.056  0.318 86.892  0.033  2.061   7.3768e-02
   3_adp:   9.593  0.056  0.318 86.892  0.033  2.061   7.3768e-02
   3_occ:   9.593  0.056  0.318 86.892  0.033  2.061   7.3768e-02
   4_bss:   9.593  0.056  0.318 86.892  0.033  2.061   7.3768e-02
   4_xyz:   8.093  0.065  0.255 79.406  0.028  2.197   5.1216e-02
   4_adp:   8.093  0.065  0.255 79.406  0.028  2.197   5.1216e-02
   4_occ:   8.093  0.065  0.255 79.406  0.028  2.197   5.1216e-02
   5_bss:   8.093  0.065  0.255 79.406  0.028  2.197   5.1216e-02
   5_xyz:   8.498  0.057  0.453 89.105  0.030  2.222   4.8684e-02
   5_adp:   8.498  0.057  0.453 89.105  0.030  2.222   4.8684e-02
   5_occ:   8.498  0.057  0.453 89.105  0.030  2.222   4.8684e-02
   5_bss:   8.498  0.057  0.453 89.105  0.030  2.222   4.8684e-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: 111.77   0.00  17.86 109.55   0.00  16.25 111.77   0.00  26.60
   1_occ: 111.77   0.00  17.86 109.55   0.00  16.25 111.77   0.00  26.60
   2_bss: 111.77   0.00  17.86 109.55   0.00  16.25 111.77   0.00  26.60
   2_xyz: 111.77   0.00  17.86 109.55   0.00  16.25 111.77   0.00  26.60
   2_adp: 106.73   0.00  16.25  88.04   0.00  14.43 106.73   0.00  26.15
   2_occ: 106.73   0.00  16.25  88.04   0.00  14.43 106.73   0.00  26.15
   3_bss: 106.73   0.00  16.25  88.04   0.00  14.43 106.73   0.00  26.15
   3_xyz: 106.73   0.00  16.25  88.04   0.00  14.43 106.73   0.00  26.15
   3_adp:  94.96   0.00  16.72  86.29   0.00  13.57  94.96   1.80  33.88
   3_occ:  94.96   0.00  16.72  86.29   0.00  13.57  94.96   1.80  33.88
   4_bss:  94.96   0.00  16.72  86.29   0.00  13.57  94.96   1.80  33.88
   4_xyz:  94.96   0.00  16.72  86.29   0.00  13.57  94.96   1.80  33.88
   4_adp:  93.96   0.00  17.02  91.32   0.00  13.06  93.96   3.22  38.58
   4_occ:  93.96   0.00  17.02  91.32   0.00  13.06  93.96   3.22  38.58
   5_bss:  93.96   0.00  17.02  91.32   0.00  13.06  93.96   3.22  38.58
   5_xyz:  93.96   0.00  17.02  91.32   0.00  13.06  93.96   3.22  38.58
   5_adp: 124.84   0.00  17.42 124.84   0.00  12.06 110.64   3.70  46.59
   5_occ: 124.84   0.00  17.42 124.84   0.00  12.06 110.64   3.70  46.59
   5_bss: 125.56   0.72  18.14 125.56   0.72  12.78 111.35   4.42  47.31
------------------------------------------------------------------------
 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:    1.085    0.025    0.412
   1_adp:    1.085    0.025    0.412
   1_occ:    1.085    0.025    0.412
   2_bss:    1.085    0.025    0.412
   2_xyz:    1.699    0.017    0.610
   2_adp:    1.699    0.017    0.610
   2_occ:    1.699    0.017    0.610
   3_bss:    1.699    0.017    0.610
   3_xyz:    2.077    0.034    0.784
   3_adp:    2.077    0.034    0.784
   3_occ:    2.077    0.034    0.784
   4_bss:    2.077    0.034    0.784
   4_xyz:    1.939    0.045    0.854
   4_adp:    1.939    0.045    0.854
   4_occ:    1.939    0.045    0.854
   5_bss:    1.939    0.045    0.854
   5_xyz:    2.140    0.066    0.969
   5_adp:    2.140    0.066    0.969
   5_occ:    2.140    0.066    0.969
   5_bss:    2.140    0.066    0.969
------------------------------------------------------------------------

CPU time actual refinement: 370.13


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_836/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_836/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_836/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_836/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_836/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 369.97 
  Macro-tasks:
    bulk solvent and scale       = 40.66  
    individual site refinement   = 158.29 
    weights calculation          = 33.32  
    collect and process          = 6.03   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 238.39 
  Micro-tasks:
    mask                            = 3.30   
    f_calc                          = 123.22 
    alpha_beta                      = 8.13   
    target                          = 1.13   
    gradients_wrt_atomic_parameters = 130.51 
    fmodel                         = 7.10   
    r_factors                      = 0.27   
    phase_errors                   = 9.13   
    foms                           = 0.26   
    TOTAL for micro-tasks          = 283.05 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.251 micro seconds
Total CPU time: 6.40 minutes
from_scatterers_fft:    629 calls, 122.86 s
gradients_fft:          573 calls, 118.02 s

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

# Date 2008-01-16 Time 02:33:36 PST -0800 (1200479616.44 s)
Start R-work = 0.5141, R-free = 0.5104 (no bulk solvent and anisotropic scale)
Final R-work = 0.1799, R-free = 0.2442 (no bulk solvent and anisotropic scale)

Start R-work = 0.5059, R-free = 0.5025
Final R-work = 0.1646, R-free = 0.2271