# Date 2008-01-16 Time 01:34:24 PST -0800 (1200476064.74 s)
#phil __OFF__

Command line arguments: "../480.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 = 27602
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 480

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (69.5475, 48.1033, 87.2539, 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: 3.31, per 1000 atoms: 1.17


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.5475, 48.1033, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0501 1.98077
Completeness in resolution range: 0.935527
Completeness with d_max=infinity: 0.932676

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0501
                             d_min =   1.9808

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.5475, 48.1033, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0501 1.98077
Completeness in resolution range: 0.935527
Completeness with d_max=infinity: 0.932676

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0505 -  4.2386 [2203/2231]  1980   223  10.1%
  bin  2:  4.2386 -  3.3768 [2102/2125]  1895   207   9.8%
  bin  3:  3.3768 -  2.9536 [2093/2118]  1880   213  10.2%
  bin  4:  2.9536 -  2.6853 [2057/2073]  1851   206  10.0%
  bin  5:  2.6853 -  2.4937 [2033/2077]  1829   204  10.0%
  bin  6:  2.4937 -  2.3473 [2055/2083]  1854   201   9.8%
  bin  7:  2.3473 -  2.2301 [2021/2057]  1822   199   9.8%
  bin  8:  2.2301 -  2.1333 [2017/2059]  1816   201  10.0%
  bin  9:  2.1333 -  2.0514 [2025/2071]  1823   202  10.0%
  bin 10:  2.0514 -  1.9808 [ 983/2045]   880   103  10.5%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_480/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: 0.15 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:
        1.79 -     2.41: 24
        2.41 -     3.03: 2102
        3.03 -     3.65: 4606
        3.65 -     4.28: 8948
        4.28 -     4.90: 12304
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 109 " - " O   HOH Z 417 "  1.787 3.040 -x+1,y-1/2,-z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z  81 " - " O   HOH Z 186 "  1.830 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  70 " - " O   HOH Z 296 "  1.913 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  18 " - " O   HOH Z 102 "  1.991 3.040 -x+1,y+1/2,-z+1/2
  ... (remaining 27979 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_480/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_480/model_refine_001.geo

CPU time processing inputs: 9.65


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 69.5475 48.10325 87.2539 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: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5055   r_free= 0.4892   ksol= 0.00   Bsol= 0.00   scale= 0.767    |
|                                                                             |
| 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:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.304872                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0505 -  4.7277 0.99   1431  158 0.4152 0.4340       6.641      6.6731|
|  2:  4.7277 -  3.7720 0.99   1372  154 0.4485 0.4604      6.8623      6.9059|
|  3:  3.7720 -  3.3009 0.99   1347  148 0.4726 0.4360      6.7171      6.6777|
|  4:  3.3009 -  3.0017 0.99   1338  143 0.5076 0.4639      6.5479      6.5048|
|  5:  3.0017 -  2.7880 0.98   1328  151 0.5432 0.5259      6.3862      6.4212|
|  6:  2.7880 -  2.6245 0.99   1327  148 0.5370 0.4933      6.2983      6.1495|
|  7:  2.6245 -  2.4937 0.98   1292  151 0.5155 0.4947      6.2454      6.1824|
|  8:  2.4937 -  2.3856 0.99   1330  139 0.5328 0.4799       6.187      6.1681|
|  9:  2.3856 -  2.2941 0.99   1306  152 0.5477 0.5770      6.1226      6.2149|
| 10:  2.2941 -  2.2152 0.98   1318  140 0.5588 0.5212      6.1142      6.0995|
| 11:  2.2152 -  2.1461 0.97   1293  145 0.5542 0.5558      6.0292      6.0452|
| 12:  2.1461 -  2.0849 0.99   1288  150 0.5371 0.4912      5.9568      5.9572|
| 13:  2.0849 -  2.0302 0.93   1241  132 0.5339 0.5405      5.8763      5.8523|
| 14:  2.0302 -  1.9808 0.32    419   48 0.5763 0.4636      5.9091      5.7115|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0505 -  4.7277  1431   158  0.63  40.26   0.78     0.65      92586.02|
|  2:  4.7277 -  3.7720  1372   154  0.63  40.95   0.85     0.68     130561.62|
|  3:  3.7720 -  3.3009  1347   148  0.54  49.07   0.80     0.64     134320.13|
|  4:  3.3009 -  3.0017  1338   143  0.45  55.48   0.76     0.55     110658.70|
|  5:  3.0017 -  2.7880  1328   151  0.38  61.50   0.71     0.46      87569.84|
|  6:  2.7880 -  2.6245  1327   148  0.37  62.06   0.69     0.43      73164.98|
|  7:  2.6245 -  2.4937  1292   151  0.35  63.91   0.73     0.40      67205.32|
|  8:  2.4937 -  2.3856  1330   139  0.34  64.71   0.71     0.39      61041.88|
|  9:  2.3856 -  2.2941  1306   152  0.29  67.98   0.69     0.36      59466.92|
| 10:  2.2941 -  2.2152  1318   140  0.28  68.76   0.72     0.35      53974.72|
| 11:  2.2152 -  2.1461  1293   145  0.26  70.33   0.72     0.34      51108.33|
| 12:  2.1461 -  2.0849  1288   150  0.28  69.51   0.74     0.36      46132.72|
| 13:  2.0849 -  2.0302  1241   132  0.28  69.34   0.70     0.35      39055.37|
| 14:  2.0302 -  1.9808   419    48  0.31  66.88   0.71     0.33      28613.55|
|alpha:            min =        0.33 max =            0.68 mean =         0.46|
|beta:             min =    28613.55 max =       134320.13 mean =     76958.06|
|figures of merit: min =        0.00 max =            1.00 mean =         0.39|
|phase err.(work): min =        0.00 max =           89.99 mean =        60.17|
|phase err.(test): min =        0.00 max =           89.93 mean =        60.35|
|-----------------------------------------------------------------------------|

============================== 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 = 18.172273             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.935   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.673540              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.149   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       24 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      169 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      685 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1495 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2602 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3884 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5004 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6492 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7651 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.205 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  1.196 |       1.881 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.101)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 12.101)------------------------------------------|
|    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: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5104   r_free= 0.4926   ksol= 0.00   Bsol= 0.00   scale= 0.739    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.305508                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4990   r_free= 0.4880   ksol= 0.31   Bsol= 2.72   scale= 0.968    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.32,12.41,8.67,0.00,0.00,0.00); trace/3= 9.13                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.297657                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.561437             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.406   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.627844              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.276   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4990      final r-factor (work) = 0.4351          |
| start r-factor (free) = 0.4880      final r-factor (free) = 0.4456          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 109.5479 = 17.56 * 0.50 * 6.3028 + 1.00 * 54.2046                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 55.0058 = 17.56 * 0.50 * 6.2480 + 1.00 * 0.1440                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4351      final r-factor (work) = 0.3946          |
| start r-factor (free) = 0.4456      final r-factor (free) = 0.4448          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.1855 = 1.63 * 1.00 * 6.2480 + 1.00 * 0.0147                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.0985 = 1.63 * 1.00 * 6.1895 + 1.00 * 0.0229                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.101)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    114.44  16.20    None  None   None       |
|    all(noH): 2823   0      0.00    114.44  16.20    None  None   None       |
|    Sol.    : 438    0      0.00    114.44  26.81    None  None   None       |
|    Mac.    : 2385   0      0.00    76.67   14.24    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 -  11.444: 1285   |   5:    57.218 -  68.661:   32        |
|      1:    11.444 -  22.887:  837   |   6:    68.661 -  80.105:    7        |
|      2:    22.887 -  34.331:  411   |   7:    80.105 -  91.548:    1        |
|      3:    34.331 -  45.774:  187   |   8:    91.548 - 102.992:    3        |
|      4:    45.774 -  57.218:   59   |   9:   102.992 - 114.435:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3946 r_free = 0.4448             target_work(ml) = 6.181         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3939 r_free = 0.4446             target_work(ml) = 6.181         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3939   r_free= 0.4446   ksol= 0.31   Bsol= 2.72   scale= 1.113    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.32,12.41,8.67,0.00,0.00,0.00); trace/3= 9.13                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.180625                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3908   r_free= 0.4359   ksol= 0.29   Bsol= 30.15   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.28,7.14,4.43,0.00,0.00,0.00); trace/3= 4.62                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.180675                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.535803              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.768  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.525142              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.877  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3908      final r-factor (work) = 0.3325          |
| start r-factor (free) = 0.4359      final r-factor (free) = 0.4006          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.5381 = 8.54 * 0.50 * 6.1844 + 1.00 * 0.1435                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.1660 = 8.54 * 0.50 * 6.1101 + 1.00 * 0.0885                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3325      final r-factor (work) = 0.3255          |
| start r-factor (free) = 0.4006      final r-factor (free) = 0.3888          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2314 = 0.53 * 1.00 * 6.1101 + 1.00 * 0.0227                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.1998 = 0.53 * 1.00 * 6.0753 + 1.00 * 0.0094                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.101)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    96.15   14.68    None  None   None       |
|    all(noH): 2823   0      0.00    96.15   14.68    None  None   None       |
|    Sol.    : 438    0      0.00    96.15   26.55    None  None   None       |
|    Mac.    : 2385   0      0.00    66.18   12.50    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.615: 1190   |   5:    48.077 -  57.693:   29        |
|      1:     9.615 -  19.231:  872   |   6:    57.693 -  67.308:   16        |
|      2:    19.231 -  28.846:  454   |   7:    67.308 -  76.923:    2        |
|      3:    28.846 -  38.462:  189   |   8:    76.923 -  86.539:    2        |
|      4:    38.462 -  48.077:   67   |   9:    86.539 -  96.154:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3255 r_free = 0.3888             target_work(ml) = 6.064         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3254 r_free = 0.3890             target_work(ml) = 6.064         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3254   r_free= 0.3890   ksol= 0.29   Bsol= 30.15   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.28,7.14,4.43,0.00,0.00,0.00); trace/3= 4.62                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.53 A                  |
| x-ray target function (ml) for work reflections: 6.063679                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3254   r_free= 0.3889   ksol= 0.29   Bsol= 30.15   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.31,5.33,3.02,0.00,0.00,0.00); trace/3= 3.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.54 A                  |
| x-ray target function (ml) for work reflections: 6.064907                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.121547              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.146  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.389284              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 156.824  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3254      final r-factor (work) = 0.2679          |
| start r-factor (free) = 0.3889      final r-factor (free) = 0.3196          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.7227 = 7.12 * 0.50 * 6.0757 + 1.00 * 0.0885                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.4071 = 7.12 * 0.50 * 5.9861 + 1.00 * 0.0920                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2679      final r-factor (work) = 0.2507          |
| start r-factor (free) = 0.3196      final r-factor (free) = 0.3056          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3397 = 0.39 * 1.00 * 5.9861 + 1.00 * 0.0094                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2914 = 0.39 * 1.00 * 5.8628 + 1.00 * 0.0091                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.101)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    88.78   14.35    None  None   None       |
|    all(noH): 2823   0      0.00    88.78   14.35    None  None   None       |
|    Sol.    : 438    0      1.91    88.78   30.32    None  None   None       |
|    Mac.    : 2385   0      0.00    65.50   11.42    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.878: 1226   |   5:    44.390 -  53.268:   56        |
|      1:     8.878 -  17.756:  828   |   6:    53.268 -  62.146:   16        |
|      2:    17.756 -  26.634:  348   |   7:    62.146 -  71.024:   10        |
|      3:    26.634 -  35.512:  205   |   8:    71.024 -  79.902:    1        |
|      4:    35.512 -  44.390:  130   |   9:    79.902 -  88.780:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2507 r_free = 0.3056             target_work(ml) = 5.848         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2504 r_free = 0.3057             target_work(ml) = 5.847         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2504   r_free= 0.3057   ksol= 0.29   Bsol= 30.15   scale= 1.022   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.31,5.33,3.02,0.00,0.00,0.00); trace/3= 3.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.847006                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2498   r_free= 0.3057   ksol= 0.32   Bsol= 47.62   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.39,3.53,2.26,0.00,0.00,0.00); trace/3= 2.06                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.846712                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.050452              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.461  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.809024              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 155.290  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2498      final r-factor (work) = 0.1910          |
| start r-factor (free) = 0.3057      final r-factor (free) = 0.2353          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.8301 = 6.05 * 0.50 * 5.8633 + 1.00 * 0.0924                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.4471 = 6.05 * 0.50 * 5.7386 + 1.00 * 0.0865                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1910      final r-factor (work) = 0.1702          |
| start r-factor (free) = 0.2353      final r-factor (free) = 0.2164          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6518 = 0.81 * 1.00 * 5.7386 + 1.00 * 0.0091                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.4884 = 0.81 * 1.00 * 5.5308 + 1.00 * 0.0139                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.101)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    88.94   15.27    None  None   None       |
|    all(noH): 2823   0      0.00    88.94   15.27    None  None   None       |
|    Sol.    : 438    0      2.44    88.94   39.52    None  None   None       |
|    Mac.    : 2385   0      0.00    82.31   10.82    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:     0.000 -   8.894: 1334   |   5:    44.469 -  53.363:  101        |
|      1:     8.894 -  17.788:  767   |   6:    53.363 -  62.256:   80        |
|      2:    17.788 -  26.681:  250   |   7:    62.256 -  71.150:   38        |
|      3:    26.681 -  35.575:  132   |   8:    71.150 -  80.044:   10        |
|      4:    35.575 -  44.469:  103   |   9:    80.044 -  88.938:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1702 r_free = 0.2164             target_work(ml) = 5.496         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1699 r_free = 0.2168             target_work(ml) = 5.496         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1699   r_free= 0.2168   ksol= 0.32   Bsol= 47.62   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.39,3.53,2.26,0.00,0.00,0.00); trace/3= 2.06                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.496112                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1700   r_free= 0.2170   ksol= 0.33   Bsol= 65.60   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.07,2.19,2.07,0.00,0.00,0.00); trace/3= 1.44                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.496716                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.658498              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.765  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.792232              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 141.575  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1700      final r-factor (work) = 0.1457          |
| start r-factor (free) = 0.2170      final r-factor (free) = 0.1927          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.4409 = 2.66 * 0.50 * 5.5327 + 1.00 * 0.0865                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.2838 = 2.66 * 0.50 * 5.4289 + 1.00 * 0.0674                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1457      final r-factor (work) = 0.1401          |
| start r-factor (free) = 0.1927      final r-factor (free) = 0.1874          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3148 = 0.79 * 1.00 * 5.4289 + 1.00 * 0.0139                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2531 = 0.79 * 1.00 * 5.3509 + 1.00 * 0.0139                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.101)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    88.29   15.18    None  None   None       |
|    all(noH): 2823   0      0.00    88.29   15.18    None  None   None       |
|    Sol.    : 438    0      0.00    88.29   40.76    None  None   None       |
|    Mac.    : 2385   0      0.00    85.22   10.49    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.829: 1361   |   5:    44.146 -  52.976:   93        |
|      1:     8.829 -  17.659:  789   |   6:    52.976 -  61.805:   90        |
|      2:    17.659 -  26.488:  210   |   7:    61.805 -  70.634:   38        |
|      3:    26.488 -  35.317:  115   |   8:    70.634 -  79.464:   15        |
|      4:    35.317 -  44.146:  102   |   9:    79.464 -  88.293:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1401 r_free = 0.1874             target_work(ml) = 5.336         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1400 r_free = 0.1874             target_work(ml) = 5.336         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1400   r_free= 0.1874   ksol= 0.33   Bsol= 65.60   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.07,2.19,2.07,0.00,0.00,0.00); trace/3= 1.44                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.336280                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0505 -  4.7277 0.99   1431  158 0.1046 0.1446       5.453      5.6626|
|  2:  4.7277 -  3.7720 0.99   1372  154 0.0986 0.1214      5.5596      5.7438|
|  3:  3.7720 -  3.3009 0.99   1347  148 0.1313 0.1851      5.6555      6.0095|
|  4:  3.3009 -  3.0017 0.99   1338  143 0.1546 0.1888       5.645      5.7855|
|  5:  3.0017 -  2.7880 0.98   1328  151 0.1717 0.1827      5.5294       5.632|
|  6:  2.7880 -  2.6245 0.99   1327  148 0.1565 0.2468      5.4071      5.6516|
|  7:  2.6245 -  2.4937 0.98   1292  151 0.1612 0.1975      5.3736      5.5213|
|  8:  2.4937 -  2.3856 0.99   1330  139 0.1543 0.2016      5.2893      5.4863|
|  9:  2.3856 -  2.2941 0.99   1306  152 0.1548 0.2273      5.2233      5.5151|
| 10:  2.2941 -  2.2152 0.98   1318  140 0.1449 0.2090      5.1601      5.3541|
| 11:  2.2152 -  2.1461 0.97   1293  145 0.1480 0.2296      5.1169      5.4396|
| 12:  2.1461 -  2.0849 0.99   1288  150 0.1428 0.1925      5.0575      5.2751|
| 13:  2.0849 -  2.0302 0.93   1241  132 0.1528 0.2094      4.9873      5.2008|
| 14:  2.0302 -  1.9808 0.32    419   48 0.1307 0.1866      4.8654      5.0097|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0505 -  4.7277  1431   158  0.93  10.55   0.96     0.94       8641.03|
|  2:  4.7277 -  3.7720  1372   154  0.94   9.97   1.02     1.01      11707.38|
|  3:  3.7720 -  3.3009  1347   148  0.91  14.29   1.02     1.01      14414.80|
|  4:  3.3009 -  3.0017  1338   143  0.89  16.95   1.02     1.01      14468.97|
|  5:  3.0017 -  2.7880  1328   151  0.86  19.96   1.01     0.99      12284.55|
|  6:  2.7880 -  2.6245  1327   148  0.86  20.45   0.98     0.93      10199.86|
|  7:  2.6245 -  2.4937  1292   151  0.87  19.43   0.99     0.95       9012.74|
|  8:  2.4937 -  2.3856  1330   139  0.87  19.72   1.00     0.95       8158.53|
|  9:  2.3856 -  2.2941  1306   152  0.86  20.18   1.01     0.96       7313.43|
| 10:  2.2941 -  2.2152  1318   140  0.86  19.99   1.00     0.96       6664.98|
| 11:  2.2152 -  2.1461  1293   145  0.86  20.39   1.00     0.95       6289.78|
| 12:  2.1461 -  2.0849  1288   150  0.87  19.54   0.99     0.98       5687.80|
| 13:  2.0849 -  2.0302  1241   132  0.86  20.48   0.98     0.96       4838.82|
| 14:  2.0302 -  1.9808   419    48  0.88  18.04   0.95     0.91       3723.01|
|alpha:            min =        0.91 max =            1.01 mean =         0.97|
|beta:             min =     3723.01 max =        14468.97 mean =      9126.93|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.98 mean =        17.75|
|phase err.(test): min =        0.00 max =           89.69 mean =        17.11|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1403   r_free= 0.1877   ksol= 0.33   Bsol= 66.92   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.25,0.48,0.77,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.337552                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1403   r_free= 0.1877   ksol= 0.33   Bsol= 66.92   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.25,0.48,0.77,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.337552                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0505 -  4.7277 0.99   1431  158 0.1057 0.1472      5.4617      5.6701|
|  2:  4.7277 -  3.7720 0.99   1372  154 0.0995 0.1206       5.566      5.7476|
|  3:  3.7720 -  3.3009 0.99   1347  148 0.1318 0.1855      5.6594      6.0081|
|  4:  3.3009 -  3.0017 0.99   1338  143 0.1547 0.1891      5.6453      5.7869|
|  5:  3.0017 -  2.7880 0.98   1328  151 0.1718 0.1819        5.53      5.6294|
|  6:  2.7880 -  2.6245 0.99   1327  148 0.1561 0.2466      5.4052       5.651|
|  7:  2.6245 -  2.4937 0.98   1292  151 0.1610 0.1979       5.373      5.5215|
|  8:  2.4937 -  2.3856 0.99   1330  139 0.1541 0.2012      5.2887      5.4865|
|  9:  2.3856 -  2.2941 0.99   1306  152 0.1546 0.2272      5.2231      5.5153|
| 10:  2.2941 -  2.2152 0.98   1318  140 0.1447 0.2097      5.1594      5.3555|
| 11:  2.2152 -  2.1461 0.97   1293  145 0.1480 0.2293      5.1169      5.4386|
| 12:  2.1461 -  2.0849 0.99   1288  150 0.1430 0.1932      5.0577      5.2767|
| 13:  2.0849 -  2.0302 0.93   1241  132 0.1531 0.2091      4.9873      5.1991|
| 14:  2.0302 -  1.9808 0.32    419   48 0.1306 0.1855      4.8652      5.0096|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0505 -  4.7277  1431   158  0.93  10.65   0.96     0.93       8737.96|
|  2:  4.7277 -  3.7720  1372   154  0.94  10.01   1.02     1.00      11806.39|
|  3:  3.7720 -  3.3009  1347   148  0.91  14.34   1.02     1.01      14536.07|
|  4:  3.3009 -  3.0017  1338   143  0.89  16.96   1.01     1.01      14463.89|
|  5:  3.0017 -  2.7880  1328   151  0.86  19.94   1.00     0.99      12268.34|
|  6:  2.7880 -  2.6245  1327   148  0.86  20.39   0.98     0.93      10161.34|
|  7:  2.6245 -  2.4937  1292   151  0.87  19.43   0.99     0.95       9010.71|
|  8:  2.4937 -  2.3856  1330   139  0.87  19.71   0.99     0.95       8154.51|
|  9:  2.3856 -  2.2941  1306   152  0.86  20.18   1.00     0.96       7322.72|
| 10:  2.2941 -  2.2152  1318   140  0.86  19.99   0.99     0.95       6664.18|
| 11:  2.2152 -  2.1461  1293   145  0.86  20.40   0.99     0.94       6296.28|
| 12:  2.1461 -  2.0849  1288   150  0.87  19.53   0.99     0.98       5687.32|
| 13:  2.0849 -  2.0302  1241   132  0.86  20.46   0.98     0.96       4830.01|
| 14:  2.0302 -  1.9808   419    48  0.88  18.04   0.95     0.90       3710.07|
|alpha:            min =        0.90 max =            1.01 mean =         0.96|
|beta:             min =     3710.07 max =        14536.07 mean =      9146.95|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           90.00 mean =        17.75|
|phase err.(test): min =        0.00 max =           89.85 mean =        17.12|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.101)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.32    89.62   16.51    None  None   None       |
|    all(noH): 2823   0      1.32    89.62   16.51    None  None   None       |
|    Sol.    : 438    0      1.32    89.62   42.08    None  None   None       |
|    Mac.    : 2385   0      1.32    86.54   11.81    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.323 -  10.153: 1361   |   5:    45.470 -  54.299:   93        |
|      1:    10.153 -  18.982:  789   |   6:    54.299 -  63.128:   90        |
|      2:    18.982 -  27.811:  210   |   7:    63.128 -  71.958:   38        |
|      3:    27.811 -  36.641:  115   |   8:    71.958 -  80.787:   15        |
|      4:    36.641 -  45.470:  102   |   9:    80.787 -  89.616:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 350         
Filter by distance & map next to the model:
   mapped sites are within: 0.647 - 4.701
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 347 from: 350
   mapped sites are within: 0.801 - 4.701

peak=    7.804 closest distance to " CG2 VAL A 230 " =    1.423
peak=    7.660 closest distance to " O   HOH Z 400 " =    1.167
peak=    7.556 closest distance to " O   GLN A  11 " =    1.063
peak=    6.902 closest distance to " O   HOH Z 120 " =    1.578
peak=    6.683 closest distance to " O   HOH Z 396 " =    1.291
peak=    6.290 closest distance to " CG1 ILE A 234 " =    1.427
peak=    6.275 closest distance to " OD1 ASN A 301 " =    1.120
peak=    5.583 closest distance to " O   HOH Z 404 " =    1.537
peak=    5.496 closest distance to " O   HOH Z 210 " =    1.698
peak=    5.295 closest distance to " CG  LEU A   5 " =    1.380
peak=    5.264 closest distance to " CG1 VAL A 296 " =    1.282
peak=    5.237 closest distance to " O   HOH Z 426 " =    1.263
peak=    5.193 closest distance to " O   HOH Z 248 " =    1.546
peak=    5.138 closest distance to " O   HOH Z 403 " =    2.155
peak=    5.060 closest distance to " NH2 ARG A 156 " =    1.212
peak=    4.966 closest distance to " CG  PRO A 280 " =    1.004
peak=    4.931 closest distance to " O   HOH Z 422 " =    1.067
peak=    4.925 closest distance to " O   HOH Z 124 " =    1.566
peak=    4.921 closest distance to " O   HOH Z 128 " =    1.955
peak=    4.890 closest distance to " CD2 LEU A 228 " =    1.277
peak=    4.853 closest distance to " CD  ARG A  36 " =    1.129
peak=    4.776 closest distance to " O   HOH Z 116 " =    1.407
peak=    4.758 closest distance to " N   SER A 164 " =    0.986
peak=    4.748 closest distance to " O   HOH Z 117 " =    1.223
peak=    4.666 closest distance to " CD  ARG A  36 " =    1.149
peak=    4.648 closest distance to " NE2 GLN A  11 " =    1.012
peak=    4.581 closest distance to " O   HOH Z 126 " =    1.629
peak=    4.572 closest distance to " O   HOH Z 425 " =    1.577
peak=    4.567 closest distance to " CG  GLN A  77 " =    0.863
peak=    4.560 closest distance to " CB  ASN A 285 " =    0.979
peak=    4.556 closest distance to " CB  ARG A 275 " =    0.908
peak=    4.544 closest distance to " CB  VAL A 230 " =    1.272
peak=    4.492 closest distance to " OE1 GLN A  55 " =    1.505
peak=    4.479 closest distance to " CD2 TRP A 179 " =    1.178
peak=    4.431 closest distance to " O   HOH Z 154 " =    1.719
peak=    4.419 closest distance to " O   HOH Z 412 " =    3.304
peak=    4.390 closest distance to " CB  SER A  63 " =    1.238
peak=    4.358 closest distance to " CG AARG A 275 " =    1.215
peak=    4.297 closest distance to " O   HOH Z 146 " =    1.639
peak=    4.292 closest distance to " O   HOH Z 193 " =    1.691
peak=    4.289 closest distance to " O   HOH Z 431 " =    1.819
peak=    4.288 closest distance to " NZ  LYS A  76 " =    1.017
peak=    4.284 closest distance to " O   HOH Z 130 " =    2.505
peak=    4.274 closest distance to " O   HOH Z 139 " =    1.231
peak=    4.266 closest distance to " O   HOH Z 146 " =    1.781
peak=    4.246 closest distance to " CB  TRP A 179 " =    1.312
peak=    4.242 closest distance to " O   HOH Z  53 " =    1.248
peak=    4.221 closest distance to " CB  GLN A 223 " =    1.435
peak=    4.211 closest distance to " CA  TYR A  30 " =    0.982
peak=    4.193 closest distance to " O   HOH Z 113 " =    2.335
peak=    4.193 closest distance to " CB  VAL A 296 " =    1.349
peak=    4.178 closest distance to " CB  GLU A 175 " =    1.289
peak=    4.178 closest distance to " CG  PRO A  54 " =    1.243
peak=    4.177 closest distance to " O   HOH Z 142 " =    2.522
peak=    4.171 closest distance to " O   HOH Z 102 " =    1.550
peak=    4.164 closest distance to " CB  ALA A 299 " =    1.227
peak=    4.154 closest distance to " CB  SER A  62 " =    0.992
peak=    4.127 closest distance to " O   HOH Z 394 " =    1.877
peak=    4.118 closest distance to " O   HOH Z 357 " =    2.232
peak=    4.097 closest distance to " O   HOH Z 342 " =    0.849
peak=    4.096 closest distance to " NE2 HIS A 115 " =    1.219
peak=    4.094 closest distance to " OD2 ASP A 298 " =    0.874
peak=    4.088 closest distance to " O   HOH Z  54 " =    1.007
peak=    4.084 closest distance to " O   VAL A  72 " =    1.167
peak=    4.068 closest distance to " O   HOH Z 247 " =    1.446
peak=    4.057 closest distance to " O   HOH Z 415 " =    1.137
peak=    4.044 closest distance to " CD  LYS A 166 " =    1.733
peak=    4.020 closest distance to " O   HOH Z  46 " =    1.034
peak=    4.011 closest distance to " CB  GLN A  73 " =    1.217
peak=    4.001 closest distance to " CA  ARG A 195 " =    1.171
peak=    3.990 closest distance to " NH1AARG A 145 " =    1.252
peak=    3.983 closest distance to " CE  LYS A 119 " =    1.383
peak=    3.976 closest distance to " O   ASP A 200 " =    1.557
peak=    3.976 closest distance to " O   HOH Z 369 " =    1.511
peak=    3.975 closest distance to " O   HOH Z 209 " =    2.419
peak=    3.961 closest distance to " CE1 HIS A 108 " =    1.225
peak=    3.960 closest distance to " N   ASP A 298 " =    0.991
peak=    3.958 closest distance to " O   HOH Z 234 " =    3.564
peak=    3.957 closest distance to " O   ASP A 124 " =    1.547
peak=    3.947 closest distance to " O   HOH Z 144 " =    1.937
peak=    3.941 closest distance to " OE1 GLU A   2 " =    1.371
peak=    3.937 closest distance to " NH1 ARG A  36 " =    1.307
peak=    3.935 closest distance to " O   HOH Z 389 " =    2.237
peak=    3.931 closest distance to " O   HOH Z  44 " =    2.111
peak=    3.919 closest distance to " OE1 GLN A  11 " =    2.194
peak=    3.915 closest distance to " O   HOH Z  80 " =    2.332
peak=    3.907 closest distance to " CD  GLN A  73 " =    1.303
peak=    3.906 closest distance to " CG  ARG A  66 " =    1.075
peak=    3.898 closest distance to " O   HOH Z 134 " =    2.353
peak=    3.879 closest distance to " O   HOH Z  49 " =    1.565
peak=    3.878 closest distance to " O   HOH Z 402 " =    1.457
peak=    3.875 closest distance to " CG2 VAL A 197 " =    1.257
peak=    3.857 closest distance to " O   HOH Z  40 " =    2.077
peak=    3.854 closest distance to " CB  THR A  31 " =    1.387
peak=    3.849 closest distance to " CB  GLN A 183 " =    1.274
peak=    3.846 closest distance to " CG1 ILE A 120 " =    1.148
peak=    3.829 closest distance to " CA  TRP A  85 " =    1.123
peak=    3.827 closest distance to " CB  ASN A 187 " =    1.222
peak=    3.825 closest distance to " CG  ARG A  36 " =    1.131
peak=    3.819 closest distance to " O   HOH Z 418 " =    3.059
peak=    3.816 closest distance to " O   HOH Z 401 " =    1.272
peak=    3.810 closest distance to " ND2 ASN A 301 " =    0.969
peak=    3.798 closest distance to " O   HOH Z 435 " =    1.846
peak=    3.788 closest distance to " O   HOH Z 370 " =    1.144
peak=    3.782 closest distance to " O   HOH Z  38 " =    1.561
peak=    3.781 closest distance to " CA  SER A  12 " =    1.328
peak=    3.775 closest distance to " O   HOH Z 130 " =    1.118
peak=    3.759 closest distance to " CA  ALA A 100 " =    1.304
peak=    3.757 closest distance to " NE2 GLN A 194 " =    1.565
peak=    3.755 closest distance to " CA  VAL A  41 " =    0.922
peak=    3.753 closest distance to " C   ALA A 299 " =    0.870
peak=    3.752 closest distance to " CB  MET A  40 " =    0.887
peak=    3.745 closest distance to " CB BVAL A  41 " =    1.228
peak=    3.743 closest distance to " CB  PRO A  54 " =    0.940
peak=    3.736 closest distance to " NH2AARG A 145 " =    1.059
peak=    3.733 closest distance to " CZ  PHE A 218 " =    1.235
peak=    3.732 closest distance to " CG  LEU A 228 " =    1.274
peak=    3.728 closest distance to " CB  VAL A 202 " =    1.355
peak=    3.725 closest distance to " O   HOH Z 183 " =    1.912
peak=    3.722 closest distance to " CD  LYS A 289 " =    0.996
peak=    3.719 closest distance to " NZ  LYS A  48 " =    1.169
peak=    3.716 closest distance to " O   HOH Z 158 " =    1.335
peak=    3.710 closest distance to " O   HOH Z 301 " =    2.026
peak=    3.691 closest distance to " O   HOH Z 418 " =    1.747
peak=    3.684 closest distance to " CB  ASN A 148 " =    1.328
peak=    3.684 closest distance to " O   HOH Z 142 " =    1.600
peak=    3.681 closest distance to " O   HOH Z 427 " =    2.921
peak=    3.675 closest distance to " O   HOH Z 273 " =    3.164
peak=    3.672 closest distance to " O   HOH Z 371 " =    3.216
peak=    3.658 closest distance to " O   HOH Z  43 " =    1.847
peak=    3.640 closest distance to " CD  ARG A  24 " =    1.148
peak=    3.636 closest distance to " CA  GLN A  11 " =    0.946
peak=    3.634 closest distance to " CB  TYR A  30 " =    1.027
peak=    3.632 closest distance to " O   HOH Z 126 " =    2.350
peak=    3.630 closest distance to " O   HOH Z 368 " =    3.071
peak=    3.628 closest distance to " CB  GLN A  88 " =    1.325
peak=    3.613 closest distance to " CA  ALA A 295 " =    1.009
peak=    3.601 closest distance to " CZ  PHE A  38 " =    1.158
peak=    3.596 closest distance to " OG  SER A  62 " =    2.718
peak=    3.592 closest distance to " N   ASN A  39 " =    1.257
peak=    3.591 closest distance to " O   LYS A 289 " =    0.956
peak=    3.586 closest distance to " O   HOH Z 433 " =    2.074
peak=    3.586 closest distance to " CB  SER A 141 " =    1.116
peak=    3.583 closest distance to " CB  VAL A 126 " =    1.006
peak=    3.580 closest distance to " O   HOH Z 227 " =    1.726
peak=    3.580 closest distance to " CG2 THR A  31 " =    1.019
peak=    3.571 closest distance to " N   THR A  42 " =    1.404
peak=    3.570 closest distance to " O  BHOH Z 338 " =    2.489
peak=    3.568 closest distance to " O   HOH Z 284 " =    2.987
peak=    3.563 closest distance to " CB  THR A 235 " =    1.259
peak=    3.554 closest distance to " O   HOH Z 141 " =    1.725
peak=    3.552 closest distance to " CB  PRO A 243 " =    1.137
peak=    3.548 closest distance to " CG2 ILE A 234 " =    1.127
peak=    3.547 closest distance to " O   HOH Z 277 " =    2.680
peak=    3.540 closest distance to " O   HOH Z 423 " =    1.796
peak=    3.540 closest distance to " O   HOH Z 327 " =    1.696
peak=    3.527 closest distance to " O  BHOH Z  74 " =    1.183
peak=    3.520 closest distance to " CB  ALA A 248 " =    1.341
peak=    3.516 closest distance to " O   ALA A 165 " =    1.280
peak=    3.515 closest distance to " N   ALA A   1 " =    1.381
peak=    3.510 closest distance to " O   HOH Z 414 " =    2.146
peak=    3.507 closest distance to " O   PRO A 198 " =    1.515
peak=    3.500 closest distance to " CG1 VAL A 153 " =    1.078
peak=    3.493 closest distance to " O   THR A 220 " =    1.120
peak=    3.493 closest distance to " CA  ALA A 248 " =    1.208
peak=    3.493 closest distance to " CB  TRP A 179 " =    1.815
peak=    3.487 closest distance to " O   HOH Z 214 " =    1.472
peak=    3.483 closest distance to " O   HOH Z   9 " =    2.508
peak=    3.477 closest distance to " O   VAL A  72 " =    0.984
peak=    3.476 closest distance to " O   HOH Z  88 " =    3.346
peak=    3.476 closest distance to " CG1 ILE A  33 " =    1.280
peak=    3.473 closest distance to " O   HOH Z 159 " =    1.271
peak=    3.468 closest distance to " CG2 VAL A 296 " =    1.002
peak=    3.468 closest distance to " CB  SER A 273 " =    1.035
peak=    3.466 closest distance to " CA  SER A  62 " =    0.873
peak=    3.461 closest distance to " O   GLY A  23 " =    2.487
peak=    3.459 closest distance to " CB  TRP A 150 " =    1.495
peak=    3.456 closest distance to " CB  ALA A 242 " =    1.043
peak=    3.455 closest distance to " O   HOH Z 279 " =    1.097
peak=    3.450 closest distance to " CB  MET A 105 " =    1.157
peak=    3.446 closest distance to " O   HOH Z 236 " =    1.547
peak=    3.442 closest distance to " O   HOH Z  35 " =    1.743
peak=    3.440 closest distance to " CA  ARG A 195 " =    1.501
peak=    3.440 closest distance to " O   HOH Z  92 " =    1.240
peak=    3.437 closest distance to " O   HOH Z 291 " =    1.453
peak=    3.429 closest distance to " O   SER A  87 " =    2.379
peak=    3.429 closest distance to " O   HOH Z  48 " =    1.708
peak=    3.427 closest distance to " O   HOH Z   7 " =    1.041
peak=    3.423 closest distance to " O   HOH Z 265 " =    1.766
peak=    3.422 closest distance to " CD  LYS A 119 " =    2.109
peak=    3.420 closest distance to " CG2AVAL A  72 " =    1.815
peak=    3.415 closest distance to " O   HOH Z  47 " =    2.512
peak=    3.415 closest distance to " O   HOH Z  68 " =    2.124
peak=    3.413 closest distance to " N   GLU A  44 " =    1.369
peak=    3.411 closest distance to " CG1BVAL A 121 " =    1.420
peak=    3.409 closest distance to " CA  ALA A  51 " =    1.067
peak=    3.409 closest distance to " CG2 ILE A  20 " =    1.406
peak=    3.407 closest distance to " CA  LEU A  83 " =    1.263
peak=    3.406 closest distance to " CG  PRO A 243 " =    1.286
peak=    3.405 closest distance to " CA  ASP A 149 " =    1.262
peak=    3.393 closest distance to " O   HOH Z 383 " =    2.172
peak=    3.387 closest distance to " CA  ILE A 120 " =    1.312
peak=    3.387 closest distance to " CA  THR A 246 " =    0.962
peak=    3.385 closest distance to " CG2 THR A  29 " =    1.435
peak=    3.384 closest distance to " O   HOH Z 152 " =    2.212
peak=    3.380 closest distance to " CB  SER A  26 " =    0.891
peak=    3.378 closest distance to " O   HOH Z 416 " =    1.168
peak=    3.368 closest distance to " NH1 ARG A 269 " =    0.976
peak=    3.362 closest distance to " CB  SER A 146 " =    1.026
peak=    3.360 closest distance to " CB  GLN A  58 " =    1.121
peak=    3.359 closest distance to " CB  GLU A 277 " =    0.987
peak=    3.357 closest distance to " N   GLY A  75 " =    0.930
peak=    3.351 closest distance to " CB  GLU A 152 " =    1.283
peak=    3.349 closest distance to " CG  GLU A  37 " =    0.947
peak=    3.349 closest distance to " CB  VAL A 265 " =    1.275
peak=    3.348 closest distance to " CB  PHE A 283 " =    1.050
peak=    3.348 closest distance to " CB  ASN A  45 " =    1.178
peak=    3.348 closest distance to " O   HOH Z  80 " =    3.221
peak=    3.342 closest distance to " NE1 TRP A  92 " =    1.391
peak=    3.342 closest distance to " O   HOH Z 131 " =    2.561
peak=    3.342 closest distance to " CG  PRO A 198 " =    1.280
peak=    3.339 closest distance to " O   ARG A  14 " =    1.627
peak=    3.337 closest distance to " O   ASN A 285 " =    0.879
peak=    3.330 closest distance to " CE  LYS A 289 " =    1.035
peak=    3.328 closest distance to " CB  MET A  47 " =    1.023
peak=    3.327 closest distance to " O   HOH Z 232 " =    2.215
peak=    3.327 closest distance to " OG  SER A  62 " =    3.107
peak=    3.322 closest distance to " CD2 TRP A 179 " =    2.437
peak=    3.321 closest distance to " O   HOH Z  47 " =    1.317
peak=    3.317 closest distance to " CB  GLU A 128 " =    1.302
peak=    3.317 closest distance to " O   HOH Z  78 " =    1.687
peak=    3.312 closest distance to " CB  SER A 288 " =    1.522
peak=    3.309 closest distance to " O   HOH Z  29 " =    1.314
peak=    3.308 closest distance to " CG  LEU A 167 " =    1.044
peak=    3.308 closest distance to " O   HOH Z 402 " =    1.066
peak=    3.306 closest distance to " O   HOH Z 344 " =    3.050
peak=    3.304 closest distance to " CA  ASP A 191 " =    1.230
peak=    3.301 closest distance to " CD1 LEU A 222 " =    0.825
peak=    3.299 closest distance to " CD2 TYR A  68 " =    0.914
peak=    3.298 closest distance to " O   HOH Z 409 " =    3.707
peak=    3.298 closest distance to " OG  SER A  97 " =    3.141
peak=    3.298 closest distance to " O   HOH Z 388 " =    2.416
peak=    3.298 closest distance to " O   HOH Z 152 " =    1.749
peak=    3.293 closest distance to " O   HOH Z 185 " =    1.725
peak=    3.290 closest distance to " CD  ARG A 159 " =    0.840
peak=    3.289 closest distance to " CA  GLY A  23 " =    0.980
peak=    3.289 closest distance to " O   HOH Z 316 " =    2.940
peak=    3.288 closest distance to " CB  SER A   3 " =    1.221
peak=    3.286 closest distance to " CD BLYS A 290 " =    1.010
peak=    3.285 closest distance to " O   HOH Z 421 " =    1.863
peak=    3.276 closest distance to " CE1 TYR A 186 " =    1.311
peak=    3.272 closest distance to " CG  LYS A  76 " =    1.069
peak=    3.269 closest distance to " O   HOH Z 337 " =    1.662
peak=    3.267 closest distance to " CA  CYS A 260 " =    1.397
peak=    3.266 closest distance to " OD2 ASP A  50 " =    1.128
peak=    3.265 closest distance to " CB  SER A  62 " =    3.764
peak=    3.264 closest distance to " CZ3 TRP A 266 " =    1.069
peak=    3.260 closest distance to " O   HOH Z  85 " =    1.390
peak=    3.260 closest distance to " CA  ASP A 140 " =    1.358
peak=    3.259 closest distance to " CD1 TRP A 274 " =    1.136
peak=    3.257 closest distance to " CB  SER A  97 " =    1.910
peak=    3.254 closest distance to " N   ALA A 256 " =    1.147
peak=    3.252 closest distance to " O   HOH Z 299 " =    4.229
peak=    3.250 closest distance to " CG1 ILE A  20 " =    1.291
peak=    3.250 closest distance to " CA  ASN A 217 " =    1.209
peak=    3.249 closest distance to " O   HOH Z 132 " =    2.323
peak=    3.248 closest distance to " O   HOH Z 373 " =    1.604
peak=    3.244 closest distance to " NH1 ARG A  14 " =    1.189
peak=    3.243 closest distance to " OH  TYR A 116 " =    1.310
peak=    3.241 closest distance to " O   HOH Z 419 " =    2.244
peak=    3.240 closest distance to " CB  LEU A 237 " =    0.810
peak=    3.237 closest distance to " O   HOH Z 196 " =    1.390
peak=    3.236 closest distance to " CB  GLU A  46 " =    1.187
peak=    3.236 closest distance to " O   HOH Z 272 " =    2.040
peak=    3.236 closest distance to " ND2 ASN A 110 " =    1.352
peak=    3.234 closest distance to " CG  PRO A 213 " =    1.294
peak=    3.232 closest distance to " O   HOH Z 139 " =    4.701
peak=    3.232 closest distance to " O   HOH Z  66 " =    2.119
peak=    3.231 closest distance to " CD  PRO A  54 " =    1.052
peak=    3.230 closest distance to " O   HOH Z 217 " =    2.730
peak=    3.228 closest distance to " O   HOH Z 108 " =    1.314
peak=    3.224 closest distance to " CB  PHE A  16 " =    1.139
peak=    3.223 closest distance to " ND1 HIS A  81 " =    1.185
peak=    3.220 closest distance to " CB  TRP A 266 " =    1.093
peak=    3.219 closest distance to " NE2 HIS A 108 " =    0.809
peak=    3.218 closest distance to " C   ILE A 106 " =    1.738
peak=    3.218 closest distance to " OD1 ASN A 217 " =    1.715
peak=    3.218 closest distance to " CA  ARG A 139 " =    1.349
peak=    3.216 closest distance to " O   HOH Z 432 " =    1.598
peak=    3.216 closest distance to " CB  LEU A 261 " =    1.121
peak=    3.213 closest distance to " O   HOH Z  57 " =    2.075
peak=    3.212 closest distance to " O   HOH Z 155 " =    2.942
peak=    3.210 closest distance to " O   HOH Z 344 " =    1.793
peak=    3.209 closest distance to " OD1 ASN A  60 " =    0.981
peak=    3.204 closest distance to " O   HOH Z 289 " =    1.663
peak=    3.201 closest distance to " CD  GLN A  88 " =    0.936
peak=    3.200 closest distance to " CA  TYR A 116 " =    1.435
peak=    3.197 closest distance to " CB  ARG A 269 " =    1.801
peak=    3.194 closest distance to " OG BSER A 164 " =    2.030
peak=    3.186 closest distance to " O   HOH Z 281 " =    2.724
peak=    3.184 closest distance to " CB  ASN A 187 " =    1.530
peak=    3.183 closest distance to " O   HOH Z 417 " =    1.157
peak=    3.182 closest distance to " O   GLU A   2 " =    1.645
peak=    3.179 closest distance to " O   HOH Z  39 " =    1.519
peak=    3.177 closest distance to " CG2 THR A 221 " =    1.316
peak=    3.175 closest distance to " CG  GLU A 128 " =    1.664
peak=    3.173 closest distance to " O   PRO A 213 " =    1.376
peak=    3.172 closest distance to " CB  ALA A  71 " =    1.371
peak=    3.166 closest distance to " OE1 GLN A 223 " =    2.055
peak=    3.165 closest distance to " O   HOH Z 359 " =    1.503
peak=    3.161 closest distance to " CE3 TRP A  85 " =    1.366
peak=    3.157 closest distance to " O   HOH Z 132 " =    2.805
peak=    3.156 closest distance to " CA  GLY A 196 " =    0.801
peak=    3.156 closest distance to " O   HOH Z  63 " =    2.584
peak=    3.155 closest distance to " CB  ARG A 190 " =    1.981
peak=    3.155 closest distance to " OE1 GLN A 223 " =    3.125
peak=    3.153 closest distance to " NZ  LYS A 117 " =    2.777
peak=    3.151 closest distance to " N   PHE A 130 " =    1.271
peak=    3.145 closest distance to " O   HOH Z 193 " =    1.864
peak=    3.144 closest distance to " CA  ALA A 158 " =    1.622
peak=    3.142 closest distance to " NH2BARG A 190 " =    1.848
peak=    3.138 closest distance to " O   HOH Z 214 " =    2.408
peak=    3.137 closest distance to " O   HOH Z 238 " =    1.462
peak=    3.135 closest distance to " O   HOH Z 150 " =    2.073
peak=    3.128 closest distance to " CB  SER A  26 " =    1.694
peak=    3.128 closest distance to " O   HOH Z 371 " =    2.711
peak=    3.122 closest distance to " CB  ALA A 100 " =    1.314
peak=    3.121 closest distance to " N   ASP A 162 " =    1.181
peak=    3.119 closest distance to " CB  THR A  52 " =    0.801
peak=    3.117 closest distance to " O   HOH Z 258 " =    2.343
peak=    3.115 closest distance to " CD2 LEU A 297 " =    0.833
peak=    3.111 closest distance to " O   PRO A  90 " =    1.526
peak=    3.110 closest distance to " ND2 ASN A 249 " =    0.912
peak=    3.110 closest distance to " N   TYR A 247 " =    1.211
peak=    3.103 closest distance to " O   HOH Z 394 " =    4.094
peak=    3.103 closest distance to " CD1 LEU A 255 " =    1.631
peak=    3.095 closest distance to " O   HOH Z  59 " =    2.012
peak=    3.093 closest distance to " O   HOH Z 379 " =    2.977
peak=    3.081 closest distance to " CG  GLN A  11 " =    1.219
peak=    3.076 closest distance to " N   ARG A 102 " =    2.014
peak=    3.071 closest distance to " ND1 HIS A  81 " =    1.486
peak=    3.067 closest distance to " CG2 VAL A 126 " =    1.150
peak=    3.065 closest distance to " O   HOH Z 203 " =    1.862
peak=    3.059 closest distance to " CZ3 TRP A  85 " =    0.906
peak=    3.058 closest distance to " CG  MET A 185 " =    1.272
peak=    3.055 closest distance to " CA  ARG A  36 " =    1.002
peak=    3.050 closest distance to " O   HOH Z 424 " =    2.981

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 219         
Filter by distance & map next to the model:
   mapped sites are within: 0.604 - 5.391
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 217 from: 219
   mapped sites are within: 0.726 - 5.391

peak=   -5.194 closest distance to " CG2 VAL A 230 " =    0.928
peak=   -4.847 closest distance to " OD1 ASN A 301 " =    0.726
peak=   -4.463 closest distance to " CG  PRO A 243 " =    1.752
peak=   -4.458 closest distance to " CD  ARG A  14 " =    3.176
peak=   -4.400 closest distance to " NH2 ARG A  36 " =    1.164
peak=   -4.337 closest distance to " CG1 VAL A 296 " =    0.950
peak=   -4.329 closest distance to " CD  GLN A 223 " =    1.572
peak=   -4.245 closest distance to " O   HOH Z 411 " =    5.244
peak=   -4.238 closest distance to " O   GLN A  11 " =    1.025
peak=   -4.224 closest distance to " CD  GLN A  58 " =    0.984
peak=   -4.123 closest distance to " CG1 VAL A 112 " =    2.546
peak=   -4.116 closest distance to " O   ASP A 298 " =    1.422
peak=   -4.103 closest distance to " O   HOH Z 151 " =    1.377
peak=   -4.094 closest distance to " O   HOH Z 400 " =    0.903
peak=   -4.065 closest distance to " C   VAL A 265 " =    1.070
peak=   -4.034 closest distance to " CA  ASP A 298 " =    1.076
peak=   -4.010 closest distance to " O   PRO A 198 " =    1.253
peak=   -4.009 closest distance to " CD1 PHE A  59 " =    1.873
peak=   -3.986 closest distance to " CG2 ILE A  49 " =    2.582
peak=   -3.931 closest distance to " C   ASN A 285 " =    2.290
peak=   -3.907 closest distance to " CA  SER A 276 " =    1.436
peak=   -3.867 closest distance to " O   HOH Z 174 " =    1.710
peak=   -3.859 closest distance to " O   HOH Z 166 " =    1.473
peak=   -3.856 closest distance to " O   HOH Z 250 " =    1.733
peak=   -3.845 closest distance to " O   HOH Z 384 " =    1.517
peak=   -3.836 closest distance to " O   HOH Z  13 " =    1.610
peak=   -3.827 closest distance to " OD1 ASN A 148 " =    1.268
peak=   -3.818 closest distance to " CG2BVAL A  41 " =    2.343
peak=   -3.812 closest distance to " CB  ALA A 161 " =    2.529
peak=   -3.792 closest distance to " O   HOH Z 119 " =    1.870
peak=   -3.787 closest distance to " CD  GLN A  58 " =    0.995
peak=   -3.781 closest distance to " O   HOH Z 351 " =    1.775
peak=   -3.741 closest distance to " CD  GLN A  11 " =    1.258
peak=   -3.736 closest distance to " N   ALA A 226 " =    2.185
peak=   -3.730 closest distance to " O   HOH Z 423 " =    2.940
peak=   -3.718 closest distance to " CZ3 TRP A  70 " =    1.362
peak=   -3.708 closest distance to " O   HOH Z  52 " =    2.125
peak=   -3.704 closest distance to " CG2 VAL A 189 " =    2.120
peak=   -3.704 closest distance to " N   ALA A   1 " =    2.621
peak=   -3.697 closest distance to " O   HOH Z 388 " =    1.821
peak=   -3.689 closest distance to " O   HOH Z 231 " =    1.969
peak=   -3.669 closest distance to " CB  ALA A 248 " =    2.313
peak=   -3.657 closest distance to " CD  LYS A 289 " =    2.361
peak=   -3.655 closest distance to " CA  GLU A 277 " =    1.070
peak=   -3.644 closest distance to " O   HOH Z 196 " =    1.644
peak=   -3.642 closest distance to " O   HOH Z 120 " =    1.484
peak=   -3.639 closest distance to " C   THR A 279 " =    1.103
peak=   -3.632 closest distance to " O   HOH Z  37 " =    1.347
peak=   -3.627 closest distance to " O   HOH Z  30 " =    1.408
peak=   -3.626 closest distance to " CD2 LEU A 237 " =    2.324
peak=   -3.614 closest distance to " CG  GLN A 103 " =    2.287
peak=   -3.610 closest distance to " CA  GLY A 241 " =    2.402
peak=   -3.607 closest distance to " O   HOH Z 110 " =    1.451
peak=   -3.605 closest distance to " OXT GLY A 302 " =    2.854
peak=   -3.604 closest distance to " O   HOH Z 425 " =    1.013
peak=   -3.596 closest distance to " O   HOH Z 234 " =    4.118
peak=   -3.589 closest distance to " CD  ARG A  14 " =    2.718
peak=   -3.587 closest distance to " O   HOH Z 418 " =    1.421
peak=   -3.586 closest distance to " O   HOH Z 407 " =    3.263
peak=   -3.580 closest distance to " CD  ARG A 269 " =    2.469
peak=   -3.577 closest distance to " O   ASP A 171 " =    1.061
peak=   -3.569 closest distance to " O   HOH Z  92 " =    1.362
peak=   -3.568 closest distance to " CD  ARG A  36 " =    0.966
peak=   -3.555 closest distance to " O   SER A  95 " =    1.794
peak=   -3.552 closest distance to " O   HOH Z 221 " =    1.146
peak=   -3.551 closest distance to " O   HOH Z   6 " =    2.441
peak=   -3.549 closest distance to " O   HOH Z   7 " =    1.259
peak=   -3.544 closest distance to " ND2 ASN A  60 " =    1.483
peak=   -3.528 closest distance to " CE3 TRP A 150 " =    2.413
peak=   -3.526 closest distance to " CG  GLN A  73 " =    0.773
peak=   -3.525 closest distance to " CG2 THR A 182 " =    2.274
peak=   -3.520 closest distance to " O   HOH Z 362 " =    4.342
peak=   -3.514 closest distance to " ND2 ASN A  39 " =    1.445
peak=   -3.503 closest distance to " O   HOH Z 259 " =    1.432
peak=   -3.501 closest distance to " O   HOH Z 109 " =    3.535
peak=   -3.500 closest distance to " OE2 GLU A 128 " =    1.844
peak=   -3.493 closest distance to " CB  LEU A 167 " =    2.080
peak=   -3.491 closest distance to " O   HOH Z 432 " =    0.952
peak=   -3.491 closest distance to " O   HOH Z 124 " =    1.408
peak=   -3.482 closest distance to " CG  LEU A   5 " =    1.256
peak=   -3.469 closest distance to " NE  ARG A 156 " =    1.871
peak=   -3.465 closest distance to " O   HOH Z  60 " =    2.154
peak=   -3.464 closest distance to " OD1 ASP A 298 " =    2.369
peak=   -3.462 closest distance to " CG  ASP A 286 " =    1.294
peak=   -3.456 closest distance to " CD2 HIS A 115 " =    1.177
peak=   -3.455 closest distance to " O   ASP A 298 " =    0.780
peak=   -3.453 closest distance to " OD2 ASP A 270 " =    1.055
peak=   -3.453 closest distance to " CA  GLY A 229 " =    2.391
peak=   -3.452 closest distance to " O   HOH Z 331 " =    1.426
peak=   -3.452 closest distance to " O   HOH Z 136 " =    1.333
peak=   -3.441 closest distance to " CG2 THR A 279 " =    1.867
peak=   -3.440 closest distance to " CD1 TRP A 179 " =    1.205
peak=   -3.435 closest distance to " CA  ALA A 114 " =    1.122
peak=   -3.429 closest distance to " C   LEU A 222 " =    0.896
peak=   -3.426 closest distance to " C   GLY A 133 " =    1.185
peak=   -3.422 closest distance to " O   HOH Z 340 " =    1.239
peak=   -3.413 closest distance to " CD  GLN A  77 " =    1.083
peak=   -3.412 closest distance to " O   HOH Z 401 " =    1.495
peak=   -3.411 closest distance to " OG  SER A  87 " =    1.714
peak=   -3.410 closest distance to " CG1 VAL A 197 " =    2.429
peak=   -3.408 closest distance to " O   HOH Z 265 " =    1.258
peak=   -3.408 closest distance to " O   SER A 135 " =    1.878
peak=   -3.402 closest distance to " O   HOH Z 411 " =    1.654
peak=   -3.396 closest distance to " CA  GLY A 203 " =    2.347
peak=   -3.394 closest distance to " O   HOH Z 368 " =    2.000
peak=   -3.387 closest distance to " CG  PRO A 280 " =    2.010
peak=   -3.384 closest distance to " OG BSER A 210 " =    1.197
peak=   -3.378 closest distance to " N   ALA A 295 " =    0.902
peak=   -3.378 closest distance to " CA  SER A 164 " =    2.025
peak=   -3.375 closest distance to " SG BCYS A 201 " =    1.197
peak=   -3.372 closest distance to " O   HOH Z 196 " =    2.412
peak=   -3.361 closest distance to " O   SER A 258 " =    2.383
peak=   -3.353 closest distance to " OD2 ASP A 298 " =    0.890
peak=   -3.353 closest distance to " O   HOH Z 131 " =    4.322
peak=   -3.353 closest distance to " O   LEU A 300 " =    2.357
peak=   -3.346 closest distance to " O   HOH Z 401 " =    1.659
peak=   -3.342 closest distance to " CD  GLN A 223 " =    0.851
peak=   -3.340 closest distance to " O   HOH Z 414 " =    2.143
peak=   -3.335 closest distance to " OD2 ASP A 171 " =    1.881
peak=   -3.334 closest distance to " CG2 THR A 235 " =    2.560
peak=   -3.330 closest distance to " CB  HIS A  86 " =    2.396
peak=   -3.320 closest distance to " CB  ALA A  43 " =    2.737
peak=   -3.318 closest distance to " CG  ARG A 259 " =    2.420
peak=   -3.318 closest distance to " O   HOH Z  35 " =    1.003
peak=   -3.316 closest distance to " O   SER A   3 " =    0.890
peak=   -3.314 closest distance to " O   HOH Z 290 " =    0.919
peak=   -3.307 closest distance to " O   HOH Z  29 " =    1.407
peak=   -3.307 closest distance to " O   HOH Z 275 " =    1.738
peak=   -3.306 closest distance to " O   PHE A  59 " =    2.327
peak=   -3.304 closest distance to " O   HOH Z  54 " =    1.426
peak=   -3.303 closest distance to " O   HOH Z  10 " =    1.786
peak=   -3.302 closest distance to " CB  SER A  62 " =    1.097
peak=   -3.302 closest distance to " N   VAL A 230 " =    1.026
peak=   -3.300 closest distance to " NH2 ARG A  66 " =    1.632
peak=   -3.295 closest distance to " O   HOH Z 198 " =    1.179
peak=   -3.294 closest distance to " O   HOH Z 103 " =    2.219
peak=   -3.292 closest distance to " O   HOH Z  50 " =    1.215
peak=   -3.281 closest distance to " O   HOH Z 417 " =    1.207
peak=   -3.275 closest distance to " CA  VAL A 197 " =    0.936
peak=   -3.272 closest distance to " CD2 TYR A 293 " =    1.677
peak=   -3.270 closest distance to " CG1 VAL A 126 " =    2.281
peak=   -3.261 closest distance to " CZ  ARG A 259 " =    0.938
peak=   -3.258 closest distance to " CD  ARG A 138 " =    2.578
peak=   -3.253 closest distance to " CA  TRP A 274 " =    0.906
peak=   -3.250 closest distance to " CG  ARG A  24 " =    2.029
peak=   -3.249 closest distance to " NE2 GLN A  58 " =    2.221
peak=   -3.248 closest distance to " O   HOH Z 171 " =    3.105
peak=   -3.247 closest distance to " CD1 ILE A 106 " =    2.097
peak=   -3.246 closest distance to " CD1 LEU A  25 " =    2.579
peak=   -3.246 closest distance to " O   HOH Z 253 " =    2.129
peak=   -3.239 closest distance to " O   HOH Z 227 " =    0.825
peak=   -3.237 closest distance to " CZ  TYR A 172 " =    1.908
peak=   -3.234 closest distance to " CG  LEU A  83 " =    2.146
peak=   -3.233 closest distance to " N   ASP A 272 " =    1.187
peak=   -3.225 closest distance to " OE2 GLU A 277 " =    2.750
peak=   -3.225 closest distance to " CE  MET A 105 " =    2.252
peak=   -3.224 closest distance to " O   HOH Z 380 " =    4.298
peak=   -3.220 closest distance to " O   HOH Z 127 " =    1.503
peak=   -3.220 closest distance to " O   HOH Z 152 " =    1.410
peak=   -3.212 closest distance to " O   HOH Z 397 " =    1.105
peak=   -3.211 closest distance to " CD2 PHE A  59 " =    2.392
peak=   -3.211 closest distance to " O   ALA A  34 " =    2.480
peak=   -3.208 closest distance to " CE1 PHE A 218 " =    1.337
peak=   -3.208 closest distance to " O   HOH Z  19 " =    2.181
peak=   -3.208 closest distance to " N   VAL A  72 " =    1.448
peak=   -3.199 closest distance to " O   HOH Z 269 " =    4.076
peak=   -3.199 closest distance to " CB  ALA A  10 " =    2.064
peak=   -3.199 closest distance to " OG BSER A  99 " =    1.197
peak=   -3.194 closest distance to " O   HOH Z 353 " =    1.468
peak=   -3.193 closest distance to " O   HOH Z 165 " =    1.872
peak=   -3.190 closest distance to " CD2 LEU A 237 " =    2.375
peak=   -3.189 closest distance to " O   TYR A  15 " =    1.827
peak=   -3.182 closest distance to " O   HOH Z 422 " =    1.386
peak=   -3.179 closest distance to " O   ASP A 200 " =    1.166
peak=   -3.177 closest distance to " O   HOH Z 137 " =    1.331
peak=   -3.177 closest distance to " O   HOH Z 219 " =    4.377
peak=   -3.175 closest distance to " CG2 THR A   4 " =    1.910
peak=   -3.175 closest distance to " O   HOH Z 394 " =    5.391
peak=   -3.174 closest distance to " CD2 TYR A  30 " =    2.584
peak=   -3.172 closest distance to " O   PHE A 218 " =    1.349
peak=   -3.170 closest distance to " O   SER A 273 " =    1.011
peak=   -3.169 closest distance to " O   HOH Z 222 " =    1.298
peak=   -3.168 closest distance to " OD1 ASP A 231 " =    0.979
peak=   -3.164 closest distance to " CB  ALA A 100 " =    1.709
peak=   -3.156 closest distance to " O   HOH Z 435 " =    1.195
peak=   -3.153 closest distance to " CG  PRO A 163 " =    1.624
peak=   -3.145 closest distance to " O   SER A 276 " =    1.544
peak=   -3.139 closest distance to " O   VAL A 121 " =    0.855
peak=   -3.139 closest distance to " O   HOH Z 210 " =    0.862
peak=   -3.137 closest distance to " O   HOH Z 422 " =    1.451
peak=   -3.137 closest distance to " OG  SER A  97 " =    2.400
peak=   -3.137 closest distance to " OG BSER A 134 " =    1.500
peak=   -3.136 closest distance to " OH  TYR A 247 " =    1.865
peak=   -3.131 closest distance to " NE1 TRP A 266 " =    1.957
peak=   -3.130 closest distance to " O   HOH Z 252 " =    1.224
peak=   -3.128 closest distance to " OG1 THR A  82 " =    1.283
peak=   -3.126 closest distance to " O   HOH Z 116 " =    1.481
peak=   -3.123 closest distance to " CD1 ILE A 109 " =    2.070
peak=   -3.121 closest distance to " O   HOH Z 108 " =    2.238
peak=   -3.120 closest distance to " O   HOH Z   2 " =    2.553
peak=   -3.116 closest distance to " CG  ASN A 110 " =    0.796
peak=   -3.115 closest distance to " CA  TYR A  68 " =    2.954
peak=   -3.112 closest distance to " CB  ASN A 110 " =    1.033
peak=   -3.112 closest distance to " OD2 ASP A 272 " =    1.571
peak=   -3.110 closest distance to " O   HOH Z 150 " =    1.697
peak=   -3.100 closest distance to " CA  ARG A  36 " =    1.343
peak=   -3.097 closest distance to " CA  ASN A 127 " =    0.971
peak=   -3.093 closest distance to " O   HOH Z 166 " =    1.289
peak=   -3.090 closest distance to " O   HOH Z 236 " =    1.179
peak=   -3.088 closest distance to " CA  SER A 288 " =    1.298
peak=   -3.084 closest distance to " CE3 TRP A 150 " =    1.661
peak=   -3.079 closest distance to " O   HOH Z 200 " =    4.721
peak=   -3.075 closest distance to " O   PHE A  59 " =    2.365
peak=   -3.072 closest distance to " OE1 GLN A  88 " =    1.244
peak=   -3.047 closest distance to " CZ  ARG A 156 " =    1.654
peak=   -3.031 closest distance to " OH  TYR A 169 " =    0.889
peak=   -3.018 closest distance to " C   THR A 264 " =    1.409

================= 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    :  0.5055 0.4892   6.304872e+00   6.290129e+00
   1_bss:  0.4990 0.4880   6.297657e+00   6.289837e+00
   1_xyz:  0.4351 0.4456   6.236406e+00   6.245905e+00
   1_adp:  0.3946 0.4448   6.181251e+00   6.240880e+00
   1_occ:  0.3939 0.4446   6.180625e+00   6.241206e+00
   2_bss:  0.3908 0.4359   6.180675e+00   6.239551e+00
   2_xyz:  0.3325 0.4006   6.078968e+00   6.188610e+00
   2_adp:  0.3255 0.3888   6.063848e+00   6.168291e+00
   2_occ:  0.3254 0.3890   6.063679e+00   6.168529e+00
   3_bss:  0.3254 0.3889   6.064907e+00   6.169578e+00
   3_xyz:  0.2679 0.3196   5.889664e+00   6.033348e+00
   3_adp:  0.2507 0.3056   5.847702e+00   6.001113e+00
   3_occ:  0.2504 0.3057   5.847006e+00   6.000726e+00
   4_bss:  0.2498 0.3057   5.846712e+00   5.999445e+00
   4_xyz:  0.1910 0.2353   5.588670e+00   5.768926e+00
   4_adp:  0.1702 0.2164   5.496216e+00   5.691994e+00
   4_occ:  0.1699 0.2168   5.496112e+00   5.692386e+00
   5_bss:  0.1700 0.2170   5.496716e+00   5.690605e+00
   5_xyz:  0.1457 0.1927   5.368302e+00   5.579483e+00
   5_adp:  0.1401 0.1874   5.336442e+00   5.550832e+00
   5_occ:  0.1400 0.1874   5.336280e+00   5.550799e+00
   5_bss:  0.1403 0.1877   5.337552e+00   5.551508e+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:  0.306   2.720   6.317  12.411   8.675   0.000   0.000   0.000
   1_xyz:  0.306   2.720   6.317  12.411   8.675   0.000   0.000   0.000
   1_adp:  0.306   2.720   6.317  12.411   8.675   0.000   0.000   0.000
   1_occ:  0.306   2.720   6.317  12.411   8.675   0.000   0.000   0.000
   2_bss:  0.290  30.155   2.278   7.136   4.433   0.000   0.000   0.000
   2_xyz:  0.290  30.155   2.278   7.136   4.433   0.000   0.000   0.000
   2_adp:  0.290  30.155   2.278   7.136   4.433   0.000   0.000   0.000
   2_occ:  0.290  30.155   2.278   7.136   4.433   0.000   0.000   0.000
   3_bss:  0.290  30.155   1.310   5.328   3.023   0.000   0.000   0.000
   3_xyz:  0.290  30.155   1.310   5.328   3.023   0.000   0.000   0.000
   3_adp:  0.290  30.155   1.310   5.328   3.023   0.000   0.000   0.000
   3_occ:  0.290  30.155   1.310   5.328   3.023   0.000   0.000   0.000
   4_bss:  0.316  47.619   0.386   3.534   2.264   0.000   0.000   0.000
   4_xyz:  0.316  47.619   0.386   3.534   2.264   0.000   0.000   0.000
   4_adp:  0.316  47.619   0.386   3.534   2.264   0.000   0.000   0.000
   4_occ:  0.316  47.619   0.386   3.534   2.264   0.000   0.000   0.000
   5_bss:  0.332  65.595   0.070   2.188   2.070   0.000   0.000   0.000
   5_xyz:  0.332  65.595   0.070   2.188   2.070   0.000   0.000   0.000
   5_adp:  0.332  65.595   0.070   2.188   2.070   0.000   0.000   0.000
   5_occ:  0.332  65.595   0.070   2.188   2.070   0.000   0.000   0.000
   5_bss:  0.332  66.918  -1.254   0.483   0.771   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  60.185 0.3924  0.4593    76948.714
   1_bss:  61.757 0.3706  0.5616    77572.876
   1_xyz:  52.867 0.4839  0.7170    60608.941
   1_adp:  51.689 0.4985  0.8164    59123.240
   1_occ:  51.688 0.4985  0.8150    59085.739
   2_bss:  51.045 0.5066  0.7174    58185.190
   2_xyz:  46.237 0.5662  0.8013    48779.862
   2_adp:  44.153 0.5924  0.8273    45534.903
   2_occ:  44.175 0.5922  0.8265    45557.963
   3_bss:  44.073 0.5934  0.7897    45435.572
   3_xyz:  34.867 0.7022  0.9122    29409.329
   3_adp:  32.879 0.7255  0.9253    26881.933
   3_occ:  32.858 0.7258  0.9251    26863.274
   4_bss:  32.738 0.7272  0.8908    26742.497
   4_xyz:  23.481 0.8268  0.9677    14461.280
   4_adp:  21.280 0.8491  0.9724    12288.783
   4_occ:  21.290 0.8490  0.9725    12324.656
   5_bss:  21.237 0.8497  0.9534    12311.274
   5_xyz:  18.472 0.8759  0.9696     9589.323
   5_adp:  17.687 0.8835  0.9688     9118.305
   5_occ:  17.683 0.8835  0.9688     9125.799
   5_bss:  17.691 0.8835  0.9649     9145.818
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.4205e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.4205e+01
   1_xyz:   1.690  0.013  0.107 18.265  0.007  4.122   1.4398e-01
   1_adp:   1.690  0.013  0.107 18.265  0.007  4.122   1.4398e-01
   1_occ:   1.690  0.013  0.107 18.265  0.007  4.122   1.4398e-01
   2_bss:   1.690  0.013  0.107 18.265  0.007  4.122   1.4398e-01
   2_xyz:   1.229  0.009  0.082 16.495  0.004  4.108   8.8516e-02
   2_adp:   1.229  0.009  0.082 16.495  0.004  4.108   8.8516e-02
   2_occ:   1.229  0.009  0.082 16.495  0.004  4.108   8.8516e-02
   3_bss:   1.229  0.009  0.082 16.495  0.004  4.108   8.8516e-02
   3_xyz:   1.314  0.010  0.092 15.903  0.004  4.132   9.1986e-02
   3_adp:   1.314  0.010  0.092 15.903  0.004  4.132   9.1986e-02
   3_occ:   1.314  0.010  0.092 15.903  0.004  4.132   9.1986e-02
   4_bss:   1.314  0.010  0.092 15.903  0.004  4.132   9.1986e-02
   4_xyz:   1.201  0.010  0.084 15.554  0.005  4.112   8.6495e-02
   4_adp:   1.201  0.010  0.084 15.554  0.005  4.112   8.6495e-02
   4_occ:   1.201  0.010  0.084 15.554  0.005  4.112   8.6495e-02
   5_bss:   1.201  0.010  0.084 15.554  0.005  4.112   8.6495e-02
   5_xyz:   1.068  0.008  0.079 15.119  0.004  4.121   6.7440e-02
   5_adp:   1.068  0.008  0.079 15.119  0.004  4.121   6.7440e-02
   5_occ:   1.068  0.008  0.079 15.119  0.004  4.121   6.7440e-02
   5_bss:   1.068  0.008  0.079 15.119  0.004  4.121   6.7440e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0265e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0265e+00
   1_xyz:  15.246  0.155  0.478 88.196  0.054  2.252   1.0219e-01
   1_adp:  15.246  0.155  0.478 88.196  0.054  2.252   1.0219e-01
   1_occ:  15.246  0.155  0.478 88.196  0.054  2.252   1.0219e-01
   2_bss:  15.246  0.155  0.478 88.196  0.054  2.252   1.0219e-01
   2_xyz:   7.601  0.091  0.282 87.018  0.027  2.187   7.0323e-02
   2_adp:   7.601  0.091  0.282 87.018  0.027  2.187   7.0323e-02
   2_occ:   7.601  0.091  0.282 87.018  0.027  2.187   7.0323e-02
   3_bss:   7.601  0.091  0.282 87.018  0.027  2.187   7.0323e-02
   3_xyz:   8.371  0.107  0.328 86.002  0.024  2.195   6.9781e-02
   3_adp:   8.371  0.107  0.328 86.002  0.024  2.195   6.9781e-02
   3_occ:   8.371  0.107  0.328 86.002  0.024  2.195   6.9781e-02
   4_bss:   8.371  0.107  0.328 86.002  0.024  2.195   6.9781e-02
   4_xyz:   6.890  0.086  0.257 83.001  0.045  2.042   7.1109e-02
   4_adp:   6.890  0.086  0.257 83.001  0.045  2.042   7.1109e-02
   4_occ:   6.890  0.086  0.257 83.001  0.045  2.042   7.1109e-02
   5_bss:   6.890  0.086  0.257 83.001  0.045  2.042   7.1109e-02
   5_xyz:   7.101  0.052  0.357 79.476  0.038  2.262   4.2853e-02
   5_adp:   7.101  0.052  0.357 79.476  0.038  2.262   4.2853e-02
   5_occ:   7.101  0.052  0.357 79.476  0.038  2.262   4.2853e-02
   5_bss:   7.101  0.052  0.357 79.476  0.038  2.262   4.2853e-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: 114.44   0.00  16.20  76.67   0.00  14.24 114.44   0.00  26.81
   1_occ: 114.44   0.00  16.20  76.67   0.00  14.24 114.44   0.00  26.81
   2_bss: 114.44   0.00  16.20  76.67   0.00  14.24 114.44   0.00  26.81
   2_xyz: 114.44   0.00  16.20  76.67   0.00  14.24 114.44   0.00  26.81
   2_adp:  96.15   0.00  14.68  66.18   0.00  12.50  96.15   0.00  26.55
   2_occ:  96.15   0.00  14.68  66.18   0.00  12.50  96.15   0.00  26.55
   3_bss:  96.15   0.00  14.68  66.18   0.00  12.50  96.15   0.00  26.55
   3_xyz:  96.15   0.00  14.68  66.18   0.00  12.50  96.15   0.00  26.55
   3_adp:  88.78   0.00  14.35  65.50   0.00  11.42  88.78   1.91  30.32
   3_occ:  88.78   0.00  14.35  65.50   0.00  11.42  88.78   1.91  30.32
   4_bss:  88.78   0.00  14.35  65.50   0.00  11.42  88.78   1.91  30.32
   4_xyz:  88.78   0.00  14.35  65.50   0.00  11.42  88.78   1.91  30.32
   4_adp:  88.94   0.00  15.27  82.31   0.00  10.82  88.94   2.44  39.52
   4_occ:  88.94   0.00  15.27  82.31   0.00  10.82  88.94   2.44  39.52
   5_bss:  88.94   0.00  15.27  82.31   0.00  10.82  88.94   2.44  39.52
   5_xyz:  88.94   0.00  15.27  82.31   0.00  10.82  88.94   2.44  39.52
   5_adp:  88.29   0.00  15.18  85.22   0.00  10.49  88.29   0.00  40.76
   5_occ:  88.29   0.00  15.18  85.22   0.00  10.49  88.29   0.00  40.76
   5_bss:  89.62   1.32  16.51  86.54   1.32  11.81  89.62   1.32  42.08
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.174    0.020    0.407
   1_adp:    1.174    0.020    0.407
   1_occ:    1.174    0.020    0.407
   2_bss:    1.174    0.020    0.407
   2_xyz:    1.595    0.017    0.560
   2_adp:    1.595    0.017    0.560
   2_occ:    1.595    0.017    0.560
   3_bss:    1.595    0.017    0.560
   3_xyz:    1.635    0.034    0.694
   3_adp:    1.635    0.034    0.694
   3_occ:    1.635    0.034    0.694
   4_bss:    1.635    0.034    0.694
   4_xyz:    2.020    0.067    0.839
   4_adp:    2.020    0.067    0.839
   4_occ:    2.020    0.067    0.839
   5_bss:    2.020    0.067    0.839
   5_xyz:    2.014    0.068    0.875
   5_adp:    2.014    0.068    0.875
   5_occ:    2.014    0.068    0.875
   5_bss:    2.014    0.068    0.875
------------------------------------------------------------------------

CPU time actual refinement: 356.08


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_480/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_480/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_480/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_480/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_480/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 355.93 
  Macro-tasks:
    bulk solvent and scale       = 41.96  
    individual site refinement   = 148.87 
    weights calculation          = 33.13  
    collect and process          = 6.43   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 230.52 
  Micro-tasks:
    mask                            = 3.09   
    f_calc                          = 112.69 
    alpha_beta                      = 8.56   
    target                          = 1.17   
    gradients_wrt_atomic_parameters = 123.24 
    fmodel                         = 7.47   
    r_factors                      = 0.19   
    phase_errors                   = 9.88   
    foms                           = 0.21   
    TOTAL for micro-tasks          = 266.50 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.971 micro seconds
Total CPU time: 6.17 minutes
from_scatterers_fft:    662 calls, 112.38 s
gradients_fft:          606 calls, 109.80 s

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

# Date 2008-01-16 Time 01:40:35 PST -0800 (1200476435.02 s)
Start R-work = 0.5055, R-free = 0.4892 (no bulk solvent and anisotropic scale)
Final R-work = 0.1567, R-free = 0.2027 (no bulk solvent and anisotropic scale)

Start R-work = 0.4990, R-free = 0.4880
Final R-work = 0.1403, R-free = 0.1877