# Date 2008-01-16 Time 02:43:38 PST -0800 (1200480218.28 s)
#phil __OFF__

Command line arguments: "../950.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 8008
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 950

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.9525, 47.8686, 85.9581, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

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


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 47.8686, 85.9581, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0819 1.9913
Completeness in resolution range: 0.95023
Completeness with d_max=infinity: 0.94729

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0819
                             d_min =   1.9913

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 47.8686, 85.9581, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0819 1.9913
Completeness in resolution range: 0.95023
Completeness with d_max=infinity: 0.94729

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0824 -  4.2609 [2170/2198]  1954   216  10.0%
  bin  2:  4.2609 -  3.3947 [2067/2090]  1860   207  10.0%
  bin  3:  3.3947 -  2.9693 [2050/2072]  1842   208  10.1%
  bin  4:  2.9693 -  2.6995 [2041/2060]  1844   197   9.7%
  bin  5:  2.6995 -  2.5070 [2027/2056]  1818   209  10.3%
  bin  6:  2.5070 -  2.3597 [2000/2041]  1804   196   9.8%
  bin  7:  2.3597 -  2.2420 [1981/2016]  1779   202  10.2%
  bin  8:  2.2420 -  2.1447 [2006/2045]  1810   196   9.8%
  bin  9:  2.1447 -  2.0623 [1995/2026]  1797   198   9.9%
  bin 10:  2.0623 -  1.9913 [1252/2011]  1122   130  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_950/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.62 -     2.27: 9
        2.27 -     2.93: 1523
        2.93 -     3.59: 4427
        3.59 -     4.24: 9048
        4.24 -     4.90: 12965
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.615 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.745 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.842 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 343 " - " O   HOH Z 277 "  2.020 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 27967 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_950/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_950/model_refine_001.geo

CPU time processing inputs: 9.09


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.9525 47.8686 85.95805 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: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4794   r_free= 0.4612   ksol= 0.00   Bsol= 0.00   scale= 0.786    |
|                                                                             |
| 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:   0.74 A                  |
| x-ray target function (ml) for work reflections: 6.281913                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0824 -  4.7524 0.99   1403  154 0.3938 0.3844      6.5927      6.5442|
|  2:  4.7524 -  3.7919 0.99   1363  150 0.3958 0.4292      6.7966      6.8659|
|  3:  3.7919 -  3.3184 0.99   1318  154 0.4435 0.3821      6.6831      6.6131|
|  4:  3.3184 -  3.0176 0.99   1326  141 0.4713 0.4157      6.5307      6.4358|
|  5:  3.0176 -  2.8028 0.99   1302  148 0.5152 0.5037      6.3833      6.4292|
|  6:  2.8028 -  2.6385 0.98   1293  146 0.5070 0.4898      6.2772      6.1814|
|  7:  2.6385 -  2.5070 0.99   1313  144 0.4976 0.4572      6.2389      6.1921|
|  8:  2.5070 -  2.3983 0.99   1284  144 0.5169 0.5078        6.17      6.1789|
|  9:  2.3983 -  2.3063 0.98   1299  140 0.5347 0.5245      6.1302      6.1214|
| 10:  2.3063 -  2.2270 0.98   1270  141 0.5179 0.5220      6.1003      6.1262|
| 11:  2.2270 -  2.1575 0.98   1284  146 0.5221 0.4952       6.041      6.0481|
| 12:  2.1575 -  2.0960 0.99   1279  139 0.5303 0.5275      5.9761      5.9985|
| 13:  2.0960 -  2.0410 0.97   1265  137 0.5331 0.4992      5.8776      5.8497|
| 14:  2.0410 -  1.9913 0.49    631   75 0.5481 0.5085      5.8344      5.7219|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0824 -  4.7524  1403   154  0.69  35.27   0.79     0.72      74689.82|
|  2:  4.7524 -  3.7919  1363   150  0.71  34.80   0.88     0.75     101845.47|
|  3:  3.7919 -  3.3184  1318   154  0.61  42.63   0.81     0.71     107269.34|
|  4:  3.3184 -  3.0176  1326   141  0.53  49.18   0.79     0.62      93808.20|
|  5:  3.0176 -  2.8028  1302   148  0.45  55.61   0.73     0.53      77626.49|
|  6:  2.8028 -  2.6385  1293   146  0.44  56.66   0.73     0.50      65400.97|
|  7:  2.6385 -  2.5070  1313   144  0.44  56.43   0.74     0.49      58984.77|
|  8:  2.5070 -  2.3983  1284   144  0.39  60.74   0.72     0.46      56873.96|
|  9:  2.3983 -  2.3063  1299   140  0.34  64.91   0.70     0.39      55680.98|
| 10:  2.3063 -  2.2270  1270   141  0.32  66.37   0.75     0.37      52239.01|
| 11:  2.2270 -  2.1575  1284   146  0.32  66.02   0.75     0.38      47234.60|
| 12:  2.1575 -  2.0960  1279   139  0.33  65.72   0.75     0.40      43390.00|
| 13:  2.0960 -  2.0410  1265   137  0.28  69.15   0.71     0.35      38249.62|
| 14:  2.0410 -  1.9913   631    75  0.21  73.99   0.71     0.24      33190.13|
|alpha:            min =        0.24 max =            0.75 mean =         0.51|
|beta:             min =    33190.13 max =       107269.34 mean =     66343.11|
|figures of merit: min =        0.00 max =            1.00 mean =         0.45|
|phase err.(work): min =        0.00 max =           89.99 mean =        56.02|
|phase err.(test): min =        0.00 max =           89.81 mean =        56.05|
|-----------------------------------------------------------------------------|

============================== 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 = 13.622915             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 79.917   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.198776              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.013   (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:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       25 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      162 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      681 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1490 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2584 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3855 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5045 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6487 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7634 |
|-----------------------------------------------------------------------------|
|-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 |       54.266 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.092    4.900  1.196 |       1.794 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.193)------------------------------------------|
|    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 = 12.193)------------------------------------------|
|    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: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4847   r_free= 0.4714   ksol= 0.00   Bsol= 0.00   scale= 0.757    |
|                                                                             |
| 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:   0.76 A                  |
| x-ray target function (ml) for work reflections: 6.283310                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4714   r_free= 0.4534   ksol= 0.30   Bsol= 20.00   scale= 0.976   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.76,11.62,6.94,0.00,0.00,0.00); trace/3= 8.44                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.75 A                  |
| x-ray target function (ml) for work reflections: 6.277220                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.747069             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.529   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.053721              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.502   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4714      final r-factor (work) = 0.3919          |
| start r-factor (free) = 0.4534      final r-factor (free) = 0.4081          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 94.3019 = 12.75 * 0.50 * 6.2816 + 1.00 * 54.2661                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 39.5996 = 12.75 * 0.50 * 6.1905 + 1.00 * 0.1444                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3919      final r-factor (work) = 0.3452          |
| start r-factor (free) = 0.4081      final r-factor (free) = 0.3856          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.5378 = 1.05 * 1.00 * 6.1905 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.4537 = 1.05 * 1.00 * 6.1087 + 1.00 * 0.0169                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.193)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.00  13.19    None  None   None       |
|    all(noH): 2823   0      0.00    109.00  13.19    None  None   None       |
|    Sol.    : 438    0      0.00    109.00  26.88    None  None   None       |
|    Mac.    : 2385   0      0.00    79.29   10.68    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.900: 1561   |   5:    54.502 -  65.402:   21        |
|      1:    10.900 -  21.801:  736   |   6:    65.402 -  76.303:   11        |
|      2:    21.801 -  32.701:  293   |   7:    76.303 -  87.203:    5        |
|      3:    32.701 -  43.602:  131   |   8:    87.203 -  98.104:    1        |
|      4:    43.602 -  54.502:   62   |   9:    98.104 - 109.004:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3452 r_free = 0.3856             target_work(ml) = 6.086         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3447 r_free = 0.3852             target_work(ml) = 6.085         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3447   r_free= 0.3852   ksol= 0.30   Bsol= 20.00   scale= 1.077   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.76,11.62,6.94,0.00,0.00,0.00); trace/3= 8.44                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.085332                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3427   r_free= 0.3806   ksol= 0.31   Bsol= 45.41   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.67,7.53,4.37,0.00,0.00,0.00); trace/3= 5.19                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.53 A                  |
| x-ray target function (ml) for work reflections: 6.086793                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.549658              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.891   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.486309              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 125.361  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3427      final r-factor (work) = 0.2780          |
| start r-factor (free) = 0.3806      final r-factor (free) = 0.3334          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.0837 = 5.55 * 0.50 * 6.1048 + 1.00 * 0.1441                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.6735 = 5.55 * 0.50 * 5.9794 + 1.00 * 0.0817                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2780      final r-factor (work) = 0.2635          |
| start r-factor (free) = 0.3334      final r-factor (free) = 0.3221          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.9254 = 0.49 * 1.00 * 5.9794 + 1.00 * 0.0176                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.8834 = 0.49 * 1.00 * 5.9008 + 1.00 * 0.0138                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.193)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    107.43  13.02    None  None   None       |
|    all(noH): 2823   0      0.00    107.43  13.02    None  None   None       |
|    Sol.    : 438    0      0.00    107.43  29.70    None  None   None       |
|    Mac.    : 2385   0      0.00    79.20   9.95     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.743: 1636   |   5:    53.715 -  64.458:   29        |
|      1:    10.743 -  21.486:  664   |   6:    64.458 -  75.201:    6        |
|      2:    21.486 -  32.229:  278   |   7:    75.201 -  85.944:    4        |
|      3:    32.229 -  42.972:  138   |   8:    85.944 -  96.686:    0        |
|      4:    42.972 -  53.715:   66   |   9:    96.686 - 107.429:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2635 r_free = 0.3221             target_work(ml) = 5.890         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2633 r_free = 0.3220             target_work(ml) = 5.889         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2633   r_free= 0.3220   ksol= 0.31   Bsol= 45.41   scale= 1.034   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.67,7.53,4.37,0.00,0.00,0.00); trace/3= 5.19                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.40 A                  |
| x-ray target function (ml) for work reflections: 5.889010                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2628   r_free= 0.3214   ksol= 0.31   Bsol= 45.41   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.55,5.15,3.19,0.00,0.00,0.00); trace/3= 3.63                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.890434                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.916263              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.900  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.384428              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 107.819  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2628      final r-factor (work) = 0.1929          |
| start r-factor (free) = 0.3214      final r-factor (free) = 0.2407          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.5392 = 5.92 * 0.50 * 5.9015 + 1.00 * 0.0817                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.1417 = 5.92 * 0.50 * 5.7656 + 1.00 * 0.0862                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1929      final r-factor (work) = 0.1743          |
| start r-factor (free) = 0.2407      final r-factor (free) = 0.2208          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2502 = 0.38 * 1.00 * 5.7656 + 1.00 * 0.0337                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1460 = 0.38 * 1.00 * 5.5541 + 1.00 * 0.0108                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.193)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.64  13.13    None  None   None       |
|    all(noH): 2823   0      0.00    103.64  13.13    None  None   None       |
|    Sol.    : 438    0      1.39    103.64  34.28    None  None   None       |
|    Mac.    : 2385   0      0.00    80.51   9.25     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.364: 1721   |   5:    51.820 -  62.184:   46        |
|      1:    10.364 -  20.728:  574   |   6:    62.184 -  72.548:   14        |
|      2:    20.728 -  31.092:  191   |   7:    72.548 -  82.912:    4        |
|      3:    31.092 -  41.456:  152   |   8:    82.912 -  93.276:    0        |
|      4:    41.456 -  51.820:  119   |   9:    93.276 - 103.640:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1743 r_free = 0.2208             target_work(ml) = 5.518         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1740 r_free = 0.2209             target_work(ml) = 5.518         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1740   r_free= 0.2209   ksol= 0.31   Bsol= 45.41   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.55,5.15,3.19,0.00,0.00,0.00); trace/3= 3.63                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.517804                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1732   r_free= 0.2202   ksol= 0.32   Bsol= 53.84   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.72,3.22,2.56,0.00,0.00,0.00); trace/3= 2.50                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.516479                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.714129              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.067  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.774438              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.608  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1732      final r-factor (work) = 0.1432          |
| start r-factor (free) = 0.2202      final r-factor (free) = 0.1858          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.6291 = 2.71 * 0.50 * 5.5582 + 1.00 * 0.0862                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.4357 = 2.71 * 0.50 * 5.4310 + 1.00 * 0.0655                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1432      final r-factor (work) = 0.1348          |
| start r-factor (free) = 0.1858      final r-factor (free) = 0.1811          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2167 = 0.77 * 1.00 * 5.4310 + 1.00 * 0.0108                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1285 = 0.77 * 1.00 * 5.3133 + 1.00 * 0.0137                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.193)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    92.91   13.78    None  None   None       |
|    all(noH): 2823   0      0.00    92.91   13.78    None  None   None       |
|    Sol.    : 438    0      1.51    92.91   38.88    None  None   None       |
|    Mac.    : 2385   0      0.00    89.80   9.17     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 -   9.291: 1608   |   5:    46.453 -  55.744:   96        |
|      1:     9.291 -  18.581:  646   |   6:    55.744 -  65.035:   62        |
|      2:    18.581 -  27.872:  162   |   7:    65.035 -  74.325:   25        |
|      3:    27.872 -  37.163:  124   |   8:    74.325 -  83.616:   11        |
|      4:    37.163 -  46.453:   84   |   9:    83.616 -  92.907:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1348 r_free = 0.1811             target_work(ml) = 5.302         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1347 r_free = 0.1812             target_work(ml) = 5.302         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1347   r_free= 0.1812   ksol= 0.32   Bsol= 53.84   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.72,3.22,2.56,0.00,0.00,0.00); trace/3= 2.50                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.302367                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1351   r_free= 0.1817   ksol= 0.33   Bsol= 62.71   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.57,2.63,2.53,0.00,0.00,0.00); trace/3= 2.25                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.303828                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.744072              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 124.096  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.469804              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 138.053  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1351      final r-factor (work) = 0.1265          |
| start r-factor (free) = 0.1817      final r-factor (free) = 0.1729          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.6998 = 1.74 * 0.50 * 5.3143 + 1.00 * 0.0655                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.6590 = 1.74 * 0.50 * 5.2764 + 1.00 * 0.0577                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1265      final r-factor (work) = 0.1253          |
| start r-factor (free) = 0.1729      final r-factor (free) = 0.1721          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.4924 = 0.47 * 1.00 * 5.2764 + 1.00 * 0.0135                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.4782 = 0.47 * 1.00 * 5.2473 + 1.00 * 0.0130                               |
|-----------------------------------------------------------------------------|
| number of iterations = 17      |    number of function evaluations = 20     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.193)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.00   13.59    None  None   None       |
|    all(noH): 2823   0      0.00    91.00   13.59    None  None   None       |
|    Sol.    : 438    0      1.44    91.00   38.61    None  None   None       |
|    Mac.    : 2385   0      0.00    90.46   9.00     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.100: 1642   |   5:    45.501 -  54.601:   87        |
|      1:     9.100 -  18.200:  611   |   6:    54.601 -  63.701:   71        |
|      2:    18.200 -  27.301:  168   |   7:    63.701 -  72.801:   29        |
|      3:    27.301 -  36.401:  112   |   8:    72.801 -  81.902:    7        |
|      4:    36.401 -  45.501:   87   |   9:    81.902 -  91.002:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1253 r_free = 0.1721             target_work(ml) = 5.244         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1253 r_free = 0.1721             target_work(ml) = 5.243         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1253   r_free= 0.1721   ksol= 0.33   Bsol= 62.71   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.57,2.63,2.53,0.00,0.00,0.00); trace/3= 2.25                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.243432                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0824 -  4.7524 0.99   1403  154 0.1034 0.1309      5.4157      5.5445|
|  2:  4.7524 -  3.7919 0.99   1363  150 0.0903 0.1185      5.4776      5.6946|
|  3:  3.7919 -  3.3184 0.99   1318  154 0.1162 0.1644       5.555      5.9073|
|  4:  3.3184 -  3.0176 0.99   1326  141 0.1358 0.1705      5.5362      5.7132|
|  5:  3.0176 -  2.8028 0.99   1302  148 0.1503 0.1792       5.443      5.5759|
|  6:  2.8028 -  2.6385 0.98   1293  146 0.1423 0.2220      5.3317      5.5885|
|  7:  2.6385 -  2.5070 0.99   1313  144 0.1391 0.1873      5.2599      5.4932|
|  8:  2.5070 -  2.3983 0.99   1284  144 0.1336 0.1818      5.1687      5.3559|
|  9:  2.3983 -  2.3063 0.98   1299  140 0.1328 0.2069      5.1339      5.4084|
| 10:  2.3063 -  2.2270 0.98   1270  141 0.1354 0.1963      5.0958      5.3304|
| 11:  2.2270 -  2.1575 0.98   1284  146 0.1324 0.1882       5.048      5.3344|
| 12:  2.1575 -  2.0960 0.99   1279  139 0.1249 0.1775      4.9563      5.1885|
| 13:  2.0960 -  2.0410 0.97   1265  137 0.1352 0.1970      4.8987      5.1736|
| 14:  2.0410 -  1.9913 0.49    631   75 0.1248 0.1957       4.807      5.0173|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0824 -  4.7524  1403   154  0.94   9.34   0.96     0.94       7619.87|
|  2:  4.7524 -  3.7919  1363   150  0.95   8.59   1.00     0.99       9701.30|
|  3:  3.7919 -  3.3184  1318   154  0.92  12.66   1.02     1.02      12203.98|
|  4:  3.3184 -  3.0176  1326   141  0.91  15.32   1.00     0.97      11872.43|
|  5:  3.0176 -  2.8028  1302   148  0.88  18.21   0.99     0.97      10418.44|
|  6:  2.8028 -  2.6385  1293   146  0.88  17.97   0.98     0.95       8785.16|
|  7:  2.6385 -  2.5070  1313   144  0.90  16.87   0.99     0.96       7234.10|
|  8:  2.5070 -  2.3983  1284   144  0.89  17.45   0.99     0.96       6557.82|
|  9:  2.3983 -  2.3063  1299   140  0.89  17.30   0.99     0.95       6063.70|
| 10:  2.3063 -  2.2270  1270   141  0.88  18.29   0.98     0.94       5710.03|
| 11:  2.2270 -  2.1575  1284   146  0.88  18.11   0.99     0.93       5206.39|
| 12:  2.1575 -  2.0960  1279   139  0.90  16.51   0.98     0.96       4543.65|
| 13:  2.0960 -  2.0410  1265   137  0.88  18.58   0.98     0.98       4132.29|
| 14:  2.0410 -  1.9913   631    75  0.89  17.71   0.96     0.92       3351.68|
|alpha:            min =        0.92 max =            1.02 mean =         0.96|
|beta:             min =     3351.68 max =        12203.98 mean =      7575.21|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.98 mean =        15.77|
|phase err.(test): min =        0.00 max =           89.20 mean =        15.12|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1253   r_free= 0.1720   ksol= 0.32   Bsol= 62.24   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.61,0.24,0.37,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.243298                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.08 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1253   r_free= 0.1720   ksol= 0.32   Bsol= 62.24   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.61,0.24,0.37,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.243298                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0824 -  4.7524 0.99   1403  154 0.1033 0.1310      5.4154      5.5438|
|  2:  4.7524 -  3.7919 0.99   1363  150 0.0902 0.1182      5.4765      5.6924|
|  3:  3.7919 -  3.3184 0.99   1318  154 0.1162 0.1643      5.5545      5.9078|
|  4:  3.3184 -  3.0176 0.99   1326  141 0.1358 0.1705      5.5364      5.7128|
|  5:  3.0176 -  2.8028 0.99   1302  148 0.1504 0.1793      5.4433      5.5759|
|  6:  2.8028 -  2.6385 0.98   1293  146 0.1424 0.2215      5.3315      5.5873|
|  7:  2.6385 -  2.5070 0.99   1313  144 0.1392 0.1875      5.2598      5.4933|
|  8:  2.5070 -  2.3983 0.99   1284  144 0.1336 0.1817      5.1689      5.3555|
|  9:  2.3983 -  2.3063 0.98   1299  140 0.1326 0.2069      5.1338      5.4086|
| 10:  2.3063 -  2.2270 0.98   1270  141 0.1353 0.1964      5.0961      5.3309|
| 11:  2.2270 -  2.1575 0.98   1284  146 0.1324 0.1882      5.0477      5.3342|
| 12:  2.1575 -  2.0960 0.99   1279  139 0.1248 0.1778      4.9564        5.19|
| 13:  2.0960 -  2.0410 0.97   1265  137 0.1353 0.1970      4.8988      5.1734|
| 14:  2.0410 -  1.9913 0.49    631   75 0.1247 0.1952      4.8068      5.0153|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0824 -  4.7524  1403   154  0.94   9.35   0.96     0.94       7616.96|
|  2:  4.7524 -  3.7919  1363   150  0.95   8.56   1.00     0.99       9678.20|
|  3:  3.7919 -  3.3184  1318   154  0.92  12.63   1.02     1.02      12174.97|
|  4:  3.3184 -  3.0176  1326   141  0.91  15.31   1.00     0.97      11870.29|
|  5:  3.0176 -  2.8028  1302   148  0.88  18.20   0.99     0.97      10406.15|
|  6:  2.8028 -  2.6385  1293   146  0.88  17.95   0.98     0.95       8775.87|
|  7:  2.6385 -  2.5070  1313   144  0.90  16.88   0.99     0.96       7230.80|
|  8:  2.5070 -  2.3983  1284   144  0.89  17.46   0.99     0.96       6563.53|
|  9:  2.3983 -  2.3063  1299   140  0.89  17.30   0.99     0.95       6067.96|
| 10:  2.3063 -  2.2270  1270   141  0.88  18.29   0.98     0.94       5713.74|
| 11:  2.2270 -  2.1575  1284   146  0.88  18.11   0.99     0.94       5205.58|
| 12:  2.1575 -  2.0960  1279   139  0.90  16.52   0.98     0.96       4547.44|
| 13:  2.0960 -  2.0410  1265   137  0.88  18.57   0.98     0.98       4129.36|
| 14:  2.0410 -  1.9913   631    75  0.89  17.70   0.96     0.92       3345.08|
|alpha:            min =        0.92 max =            1.02 mean =         0.96|
|beta:             min =     3345.08 max =        12174.97 mean =      7569.79|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.95 mean =        15.77|
|phase err.(test): min =        0.00 max =           89.27 mean =        15.12|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.193)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.25    93.25   15.84    None  None   None       |
|    all(noH): 2823   0      2.25    93.25   15.84    None  None   None       |
|    Sol.    : 438    0      3.69    93.25   40.86    None  None   None       |
|    Mac.    : 2385   0      2.25    92.71   11.24    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:     2.246 -  11.347: 1642   |   5:    47.747 -  56.847:   87        |
|      1:    11.347 -  20.447:  611   |   6:    56.847 -  65.948:   71        |
|      2:    20.447 -  29.547:  168   |   7:    65.948 -  75.048:   29        |
|      3:    29.547 -  38.647:  112   |   8:    75.048 -  84.148:    7        |
|      4:    38.647 -  47.747:   87   |   9:    84.148 -  93.248:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 359         
Filter by distance & map next to the model:
   mapped sites are within: 0.356 - 5.583
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 355 from: 359
   mapped sites are within: 0.704 - 5.583

peak=    8.707 closest distance to " CG2 VAL A 230 " =    1.337
peak=    8.149 closest distance to " CG2 VAL A 296 " =    1.289
peak=    6.724 closest distance to " O   HOH Z 120 " =    1.110
peak=    6.558 closest distance to " CD1AILE A 234 " =    1.289
peak=    6.362 closest distance to " CG  LEU A   5 " =    1.231
peak=    5.803 closest distance to " O   HOH Z 210 " =    1.287
peak=    5.721 closest distance to " O   HOH Z 111 " =    2.282
peak=    5.373 closest distance to " CG  PRO A  54 " =    1.344
peak=    5.313 closest distance to " CG  PRO A 280 " =    0.835
peak=    5.249 closest distance to " CG  PRO A 198 " =    1.246
peak=    5.179 closest distance to " CB  SER A  63 " =    1.288
peak=    5.167 closest distance to " CB  GLN A 223 " =    1.391
peak=    5.019 closest distance to " CB  VAL A 230 " =    1.274
peak=    4.833 closest distance to " O   HOH Z 247 " =    1.645
peak=    4.814 closest distance to " O   HOH Z 433 " =    1.750
peak=    4.787 closest distance to " CB  PRO A  54 " =    0.944
peak=    4.755 closest distance to " CG  PRO A 213 " =    1.320
peak=    4.612 closest distance to " CG  LEU A 228 " =    1.265
peak=    4.588 closest distance to " CA  TYR A  30 " =    0.973
peak=    4.551 closest distance to " O   PRO A 198 " =    1.572
peak=    4.508 closest distance to " O   HOH Z 134 " =    2.116
peak=    4.489 closest distance to " CD2 LEU A 228 " =    1.248
peak=    4.455 closest distance to " CG  PRO A  90 " =    1.224
peak=    4.429 closest distance to " O   HOH Z  48 " =    1.877
peak=    4.420 closest distance to " O   HOH Z  49 " =    1.175
peak=    4.411 closest distance to " CB  ARG A 275 " =    0.873
peak=    4.359 closest distance to " O   HOH Z 402 " =    1.695
peak=    4.354 closest distance to " O   HOH Z 102 " =    1.390
peak=    4.329 closest distance to " CG2 THR A 221 " =    1.086
peak=    4.308 closest distance to " NH1 ARG A 138 " =    0.984
peak=    4.288 closest distance to " O   HOH Z 232 " =    2.315
peak=    4.277 closest distance to " O   HOH Z 126 " =    1.652
peak=    4.268 closest distance to " CB  ASN A 148 " =    1.311
peak=    4.243 closest distance to " O   HOH Z  20 " =    2.023
peak=    4.237 closest distance to " O   HOH Z  67 " =    1.921
peak=    4.225 closest distance to " O   HOH Z  80 " =    1.964
peak=    4.183 closest distance to " CG  ARG A  66 " =    2.697
peak=    4.159 closest distance to " O   HOH Z 412 " =    3.542
peak=    4.135 closest distance to " O   HOH Z 234 " =    3.627
peak=    4.091 closest distance to " O   HOH Z 403 " =    1.873
peak=    4.074 closest distance to " CB  PRO A 198 " =    1.035
peak=    4.045 closest distance to " O   HOH Z 431 " =    1.368
peak=    4.036 closest distance to " CA  ALA A  51 " =    1.118
peak=    4.036 closest distance to " CG1 ILE A  33 " =    1.308
peak=    4.035 closest distance to " O   HOH Z 425 " =    1.468
peak=    4.033 closest distance to " CB  GLU A 128 " =    1.189
peak=    4.026 closest distance to " O   HOH Z  40 " =    1.949
peak=    4.009 closest distance to " O   HOH Z 423 " =    1.723
peak=    4.004 closest distance to " O   HOH Z  54 " =    1.221
peak=    4.003 closest distance to " O   HOH Z  43 " =    1.445
peak=    3.990 closest distance to " O   HOH Z  47 " =    1.406
peak=    3.985 closest distance to " O   HOH Z 394 " =    1.676
peak=    3.982 closest distance to " O   HOH Z  44 " =    2.326
peak=    3.973 closest distance to " O  BHOH Z 338 " =    1.041
peak=    3.973 closest distance to " O   HOH Z 357 " =    2.160
peak=    3.968 closest distance to " CB  GLN A 183 " =    1.286
peak=    3.958 closest distance to " O   HOH Z  63 " =    2.082
peak=    3.958 closest distance to " CB  TRP A 179 " =    1.320
peak=    3.950 closest distance to " O   GLY A  23 " =    2.449
peak=    3.946 closest distance to " O   HOH Z 316 " =    2.936
peak=    3.941 closest distance to " N   ILE A  33 " =    1.091
peak=    3.941 closest distance to " CD  ARG A 269 " =    1.014
peak=    3.932 closest distance to " CA  ASP A 191 " =    0.802
peak=    3.923 closest distance to " CB BVAL A  41 " =    1.063
peak=    3.921 closest distance to " O   SER A  87 " =    2.379
peak=    3.916 closest distance to " O   HOH Z 163 " =    1.653
peak=    3.914 closest distance to " CB  TRP A 266 " =    0.978
peak=    3.912 closest distance to " O   HOH Z 128 " =    1.557
peak=    3.893 closest distance to " O   HOH Z 184 " =    1.235
peak=    3.885 closest distance to " O   HOH Z 265 " =    2.199
peak=    3.869 closest distance to " O   HOH Z  15 " =    2.318
peak=    3.864 closest distance to " CD  ARG A 159 " =    0.783
peak=    3.832 closest distance to " CG1 VAL A 153 " =    1.027
peak=    3.828 closest distance to " CD1 LEU A 300 " =    1.220
peak=    3.814 closest distance to " CD2 LEU A   5 " =    1.078
peak=    3.804 closest distance to " CB  GLU A 152 " =    1.157
peak=    3.799 closest distance to " O   HOH Z 272 " =    1.983
peak=    3.799 closest distance to " CD  LYS A 166 " =    1.482
peak=    3.799 closest distance to " CZ  PHE A 218 " =    1.126
peak=    3.797 closest distance to " O   HOH Z  88 " =    3.212
peak=    3.792 closest distance to " CA  GLY A  80 " =    1.126
peak=    3.791 closest distance to " CB  TYR A 169 " =    0.774
peak=    3.790 closest distance to " O   HOH Z  78 " =    1.876
peak=    3.776 closest distance to " O   HOH Z 154 " =    1.330
peak=    3.775 closest distance to " O   HOH Z 426 " =    1.436
peak=    3.768 closest distance to " O   ASP A 124 " =    1.285
peak=    3.748 closest distance to " CB  VAL A 296 " =    1.073
peak=    3.746 closest distance to " O   GLY A  91 " =    1.196
peak=    3.743 closest distance to " NH2 ARG A 156 " =    1.183
peak=    3.739 closest distance to " O   HOH Z 189 " =    2.538
peak=    3.732 closest distance to " CB  SER A 141 " =    1.078
peak=    3.731 closest distance to " CB  ALA A 100 " =    1.427
peak=    3.728 closest distance to " O   HOH Z 132 " =    2.582
peak=    3.727 closest distance to " O   HOH Z 131 " =    2.532
peak=    3.717 closest distance to " CZ  PHE A 192 " =    1.015
peak=    3.714 closest distance to " CD2 LEU A 297 " =    0.827
peak=    3.707 closest distance to " O   HOH Z 404 " =    1.570
peak=    3.704 closest distance to " NE2 GLN A  11 " =    1.082
peak=    3.688 closest distance to " O   HOH Z 298 " =    1.889
peak=    3.687 closest distance to " CB  PRO A  54 " =    1.369
peak=    3.682 closest distance to " CA  ARG A 195 " =    1.165
peak=    3.679 closest distance to " CB  LEU A 228 " =    1.304
peak=    3.677 closest distance to " O   HOH Z 155 " =    1.576
peak=    3.677 closest distance to " O   HOH Z 369 " =    2.303
peak=    3.676 closest distance to " C   VAL A 265 " =    1.185
peak=    3.674 closest distance to " O   HOH Z  97 " =    2.016
peak=    3.672 closest distance to " O   HOH Z 389 " =    2.001
peak=    3.670 closest distance to " CG  PRO A 243 " =    1.177
peak=    3.669 closest distance to " O   HOH Z 386 " =    2.197
peak=    3.667 closest distance to " CD BLYS A 290 " =    1.042
peak=    3.665 closest distance to " CD1 LEU A 222 " =    0.769
peak=    3.657 closest distance to " CB  SER A   3 " =    1.348
peak=    3.636 closest distance to " O   HOH Z 185 " =    1.703
peak=    3.632 closest distance to " O   HOH Z 387 " =    2.682
peak=    3.632 closest distance to " CA  ALA A  21 " =    1.339
peak=    3.626 closest distance to " NZ  LYS A 117 " =    3.110
peak=    3.623 closest distance to " O   HOH Z 214 " =    2.727
peak=    3.620 closest distance to " CB  MET A  40 " =    0.821
peak=    3.615 closest distance to " CB  ASN A 187 " =    1.107
peak=    3.615 closest distance to " OE1 GLU A   2 " =    1.876
peak=    3.610 closest distance to " CB  ASP A 124 " =    0.771
peak=    3.608 closest distance to " O   HOH Z 133 " =    1.818
peak=    3.603 closest distance to " O   HOH Z  20 " =    1.798
peak=    3.596 closest distance to " O   HOH Z 395 " =    1.425
peak=    3.594 closest distance to " CB  VAL A 202 " =    1.501
peak=    3.590 closest distance to " O   HOH Z  21 " =    1.814
peak=    3.589 closest distance to " O   HOH Z 271 " =    2.496
peak=    3.585 closest distance to " CA  MET A  40 " =    1.156
peak=    3.581 closest distance to " CE1 TYR A 186 " =    1.340
peak=    3.581 closest distance to " CB  SER A  28 " =    1.046
peak=    3.579 closest distance to " O   HOH Z 130 " =    1.171
peak=    3.575 closest distance to " CB  ARG A  79 " =    1.235
peak=    3.570 closest distance to " CG2 VAL A 197 " =    1.231
peak=    3.569 closest distance to " NH1 ARG A  14 " =    1.216
peak=    3.567 closest distance to " O   HOH Z 196 " =    1.441
peak=    3.565 closest distance to " O   HOH Z 303 " =    2.326
peak=    3.564 closest distance to " O   HOH Z   4 " =    1.686
peak=    3.563 closest distance to " N   SER A 164 " =    1.053
peak=    3.563 closest distance to " O   HOH Z  44 " =    1.725
peak=    3.563 closest distance to " NH2BARG A 145 " =    2.101
peak=    3.560 closest distance to " O   HOH Z 418 " =    1.474
peak=    3.558 closest distance to " O   HOH Z 245 " =    1.406
peak=    3.557 closest distance to " CA  THR A 246 " =    1.100
peak=    3.557 closest distance to " O   HOH Z 371 " =    3.313
peak=    3.556 closest distance to " CB  ASN A  39 " =    0.819
peak=    3.554 closest distance to " CB  ALA A   9 " =    1.616
peak=    3.553 closest distance to " O   HOH Z 345 " =    3.312
peak=    3.550 closest distance to " O   HOH Z  61 " =    1.497
peak=    3.549 closest distance to " O   HOH Z 128 " =    2.032
peak=    3.548 closest distance to " OE1 GLN A  11 " =    1.964
peak=    3.544 closest distance to " O   HOH Z 240 " =    2.308
peak=    3.542 closest distance to " CA  ILE A 106 " =    0.741
peak=    3.541 closest distance to " CA  ALA A 160 " =    0.920
peak=    3.539 closest distance to " O   HOH Z 280 " =    2.902
peak=    3.539 closest distance to " O   HOH Z 263 " =    1.610
peak=    3.538 closest distance to " O   HOH Z 344 " =    3.039
peak=    3.534 closest distance to " CA  ALA A 295 " =    1.109
peak=    3.534 closest distance to " OD1 ASN A  69 " =    2.480
peak=    3.533 closest distance to " CG2 ILE A 234 " =    0.950
peak=    3.529 closest distance to " O   HOH Z 332 " =    1.641
peak=    3.527 closest distance to " O   HOH Z 104 " =    2.930
peak=    3.527 closest distance to " NZ  LYS A 166 " =    3.152
peak=    3.518 closest distance to " O   HOH Z 133 " =    2.092
peak=    3.514 closest distance to " O   HOH Z 368 " =    3.356
peak=    3.513 closest distance to " O   HOH Z 124 " =    1.217
peak=    3.512 closest distance to " O   HOH Z 261 " =    1.798
peak=    3.508 closest distance to " CG1BVAL A 121 " =    1.300
peak=    3.506 closest distance to " CG AARG A 275 " =    1.217
peak=    3.503 closest distance to " O   HOH Z 146 " =    1.452
peak=    3.503 closest distance to " CA  GLU A 152 " =    0.908
peak=    3.498 closest distance to " OG1 THR A 294 " =    2.271
peak=    3.493 closest distance to " O   HOH Z 193 " =    1.766
peak=    3.488 closest distance to " O   HOH Z  57 " =    1.581
peak=    3.483 closest distance to " O   HOH Z 128 " =    2.331
peak=    3.482 closest distance to " O   HOH Z 403 " =    1.402
peak=    3.479 closest distance to " CG  GLN A  77 " =    0.721
peak=    3.471 closest distance to " CB  ARG A 190 " =    1.797
peak=    3.468 closest distance to " CB  GLN A  58 " =    0.947
peak=    3.466 closest distance to " CE1 HIS A 108 " =    1.116
peak=    3.463 closest distance to " OG  SER A 245 " =    1.593
peak=    3.463 closest distance to " O   HOH Z 383 " =    2.085
peak=    3.459 closest distance to " CA  GLY A 267 " =    0.737
peak=    3.455 closest distance to " CA  LYS A 117 " =    1.341
peak=    3.454 closest distance to " CD1 LEU A   5 " =    1.420
peak=    3.447 closest distance to " O   HOH Z 203 " =    1.860
peak=    3.447 closest distance to " O   HOH Z 214 " =    1.418
peak=    3.446 closest distance to " O   ALA A 165 " =    1.324
peak=    3.445 closest distance to " O   HOH Z 126 " =    2.067
peak=    3.443 closest distance to " O   HOH Z 301 " =    2.014
peak=    3.440 closest distance to " OG  SER A 206 " =    1.206
peak=    3.436 closest distance to " CB  LEU A 143 " =    1.188
peak=    3.435 closest distance to " O   HOH Z  43 " =    2.271
peak=    3.433 closest distance to " CA  ASP A 162 " =    1.176
peak=    3.432 closest distance to " CA  GLN A  88 " =    1.215
peak=    3.428 closest distance to " CA  VAL A  41 " =    0.835
peak=    3.424 closest distance to " CB  ASP A 140 " =    0.704
peak=    3.424 closest distance to " CE3 TRP A  85 " =    1.325
peak=    3.424 closest distance to " O   GLN A 278 " =    1.364
peak=    3.423 closest distance to " CD1 TRP A 266 " =    1.176
peak=    3.420 closest distance to " CB  ASN A 142 " =    1.074
peak=    3.419 closest distance to " O   HOH Z 281 " =    4.515
peak=    3.417 closest distance to " O   HOH Z 359 " =    1.340
peak=    3.414 closest distance to " CA  SER A  87 " =    0.963
peak=    3.413 closest distance to " OG BSER A 164 " =    2.092
peak=    3.411 closest distance to " NH1AARG A 145 " =    1.162
peak=    3.408 closest distance to " CG  ASP A 231 " =    1.079
peak=    3.407 closest distance to " CD  LYS A 119 " =    1.798
peak=    3.403 closest distance to " CB  GLU A 277 " =    3.798
peak=    3.402 closest distance to " O   HOH Z 416 " =    1.047
peak=    3.397 closest distance to " C   ILE A 106 " =    1.905
peak=    3.394 closest distance to " CG1BVAL A  72 " =    1.862
peak=    3.387 closest distance to " O   HOH Z 125 " =    3.621
peak=    3.382 closest distance to " CG2 THR A  42 " =    0.848
peak=    3.380 closest distance to " O   HOH Z 151 " =    1.860
peak=    3.379 closest distance to " CB  SER A  62 " =    0.813
peak=    3.377 closest distance to " O   HOH Z 377 " =    1.326
peak=    3.376 closest distance to " CD1 ILE A 199 " =    1.005
peak=    3.376 closest distance to " CG1 ILE A  49 " =    1.700
peak=    3.375 closest distance to " N   ALA A 256 " =    1.042
peak=    3.366 closest distance to " CA  ARG A  66 " =    0.979
peak=    3.363 closest distance to " CG2 THR A 220 " =    0.753
peak=    3.361 closest distance to " CA  ASN A 176 " =    1.135
peak=    3.361 closest distance to " CG1 VAL A 257 " =    0.989
peak=    3.357 closest distance to " O   HOH Z 437 " =    2.257
peak=    3.357 closest distance to " O   HOH Z 427 " =    3.040
peak=    3.357 closest distance to " O   HOH Z 236 " =    1.904
peak=    3.356 closest distance to " O   HOH Z 141 " =    1.530
peak=    3.351 closest distance to " O   HOH Z 261 " =    1.551
peak=    3.350 closest distance to " O   HOH Z 174 " =    1.259
peak=    3.349 closest distance to " CA  ALA A 291 " =    0.951
peak=    3.349 closest distance to " O   HOH Z 222 " =    2.959
peak=    3.347 closest distance to " O   HOH Z  66 " =    2.192
peak=    3.345 closest distance to " CA  THR A 264 " =    0.848
peak=    3.344 closest distance to " CA  ASP A 124 " =    0.747
peak=    3.339 closest distance to " CG  LEU A 167 " =    1.084
peak=    3.336 closest distance to " NE2 HIS A 115 " =    0.992
peak=    3.335 closest distance to " CA  ASP A 140 " =    1.309
peak=    3.331 closest distance to " O   HOH Z 136 " =    1.294
peak=    3.330 closest distance to " OD1 ASN A 217 " =    1.663
peak=    3.328 closest distance to " CB  GLN A  88 " =    1.263
peak=    3.327 closest distance to " O   HOH Z 258 " =    2.420
peak=    3.326 closest distance to " OH  TYR A  30 " =    1.324
peak=    3.323 closest distance to " O   THR A  31 " =    1.624
peak=    3.322 closest distance to " CB  VAL A 265 " =    1.295
peak=    3.320 closest distance to " O   HOH Z 193 " =    1.624
peak=    3.318 closest distance to " CA  PRO A  90 " =    1.010
peak=    3.318 closest distance to " N   ASN A  39 " =    1.253
peak=    3.316 closest distance to " CG2 ILE A 106 " =    1.025
peak=    3.314 closest distance to " O   HOH Z 109 " =    2.131
peak=    3.314 closest distance to " CA  ILE A  33 " =    1.635
peak=    3.311 closest distance to " O   HOH Z 355 " =    1.848
peak=    3.304 closest distance to " O   HOH Z 227 " =    1.698
peak=    3.303 closest distance to " O   ALA A 158 " =    1.235
peak=    3.299 closest distance to " O   HOH Z 327 " =    2.883
peak=    3.299 closest distance to " CE  LYS A 119 " =    1.067
peak=    3.299 closest distance to " O   HOH Z 368 " =    2.036
peak=    3.297 closest distance to " CB  SER A 216 " =    0.908
peak=    3.297 closest distance to " CG BARG A 102 " =    1.931
peak=    3.296 closest distance to " CB  GLN A  89 " =    1.145
peak=    3.295 closest distance to " O   HOH Z  48 " =    2.088
peak=    3.293 closest distance to " O   HOH Z 388 " =    1.125
peak=    3.292 closest distance to " CD2 LEU A 255 " =    1.354
peak=    3.290 closest distance to " CB  PRO A 243 " =    1.144
peak=    3.288 closest distance to " N   ASP A 231 " =    1.268
peak=    3.286 closest distance to " CG2 THR A  29 " =    1.467
peak=    3.286 closest distance to " CD1 LEU A 101 " =    1.188
peak=    3.282 closest distance to " O   HOH Z 112 " =    1.535
peak=    3.280 closest distance to " O   HOH Z 420 " =    5.583
peak=    3.277 closest distance to " O   HOH Z 346 " =    1.649
peak=    3.276 closest distance to " O   HOH Z 155 " =    2.988
peak=    3.275 closest distance to " NZ  LYS A  76 " =    1.611
peak=    3.269 closest distance to " ND1 HIS A  81 " =    1.657
peak=    3.268 closest distance to " O   HOH Z 244 " =    1.668
peak=    3.265 closest distance to " O   HOH Z 393 " =    3.858
peak=    3.262 closest distance to " CD2 TRP A 179 " =    1.357
peak=    3.261 closest distance to " O   HOH Z 166 " =    1.646
peak=    3.250 closest distance to " CB  ILE A 199 " =    0.956
peak=    3.249 closest distance to " CB  ALA A 291 " =    1.293
peak=    3.248 closest distance to " O   HOH Z 197 " =    2.117
peak=    3.248 closest distance to " O   HOH Z  90 " =    3.341
peak=    3.245 closest distance to " N   LYS A 166 " =    0.907
peak=    3.242 closest distance to " CD1 LEU A  96 " =    0.796
peak=    3.242 closest distance to " O   HOH Z 374 " =    2.883
peak=    3.237 closest distance to " CB  ALA A  71 " =    1.282
peak=    3.235 closest distance to " CA  ALA A 100 " =    1.122
peak=    3.232 closest distance to " OD2 ASP A 286 " =    2.911
peak=    3.226 closest distance to " CB  ALA A 248 " =    1.357
peak=    3.224 closest distance to " OH  TYR A 116 " =    1.257
peak=    3.223 closest distance to " CA  ALA A 299 " =    0.935
peak=    3.220 closest distance to " O   HOH Z 420 " =    2.129
peak=    3.220 closest distance to " O   GLY A  57 " =    2.586
peak=    3.220 closest distance to " O   HOH Z 435 " =    1.950
peak=    3.219 closest distance to " NH2 ARG A  79 " =    1.293
peak=    3.217 closest distance to " O   HOH Z 423 " =    3.173
peak=    3.217 closest distance to " O   HOH Z 434 " =    3.043
peak=    3.215 closest distance to " O   HOH Z 421 " =    2.101
peak=    3.214 closest distance to " CG  GLN A  11 " =    1.302
peak=    3.214 closest distance to " CA  ARG A 156 " =    0.958
peak=    3.214 closest distance to " CA  LEU A 282 " =    1.144
peak=    3.213 closest distance to " NZ  LYS A 117 " =    1.433
peak=    3.209 closest distance to " CB  ALA A 137 " =    1.254
peak=    3.209 closest distance to " CE2 PHE A 204 " =    0.979
peak=    3.207 closest distance to " CZ3 TRP A  85 " =    0.948
peak=    3.201 closest distance to " O   HOH Z 404 " =    2.258
peak=    3.201 closest distance to " CB  PRO A  90 " =    1.129
peak=    3.199 closest distance to " O   HOH Z 417 " =    3.241
peak=    3.194 closest distance to " CB  SER A 273 " =    0.871
peak=    3.187 closest distance to " O   THR A 251 " =    1.253
peak=    3.186 closest distance to " O   HOH Z  11 " =    1.288
peak=    3.184 closest distance to " CB  GLU A 175 " =    1.332
peak=    3.184 closest distance to " O   HOH Z 236 " =    1.700
peak=    3.175 closest distance to " CG  GLU A  37 " =    0.938
peak=    3.163 closest distance to " O   HOH Z   1 " =    2.315
peak=    3.163 closest distance to " CB  ARG A 219 " =    1.646
peak=    3.161 closest distance to " N   TYR A  15 " =    0.842
peak=    3.160 closest distance to " O   HOH Z 207 " =    2.665
peak=    3.158 closest distance to " O   HOH Z 336 " =    1.701
peak=    3.157 closest distance to " O   HOH Z 329 " =    3.628
peak=    3.157 closest distance to " O   HOH Z 189 " =    2.955
peak=    3.152 closest distance to " O   HOH Z  94 " =    1.871
peak=    3.152 closest distance to " O   HOH Z 145 " =    2.369
peak=    3.148 closest distance to " O   HOH Z 116 " =    1.761
peak=    3.145 closest distance to " O   HOH Z 419 " =    2.642
peak=    3.144 closest distance to " O   HOH Z 148 " =    1.894
peak=    3.143 closest distance to " OG  SER A  22 " =    2.896
peak=    3.139 closest distance to " O   LYS A 290 " =    1.830
peak=    3.137 closest distance to " O   HOH Z 343 " =    2.662
peak=    3.136 closest distance to " NH1 ARG A 269 " =    0.818
peak=    3.134 closest distance to " O   HOH Z 158 " =    3.023
peak=    3.129 closest distance to " CB  MET A 105 " =    1.250
peak=    3.128 closest distance to " O   HOH Z 273 " =    2.910
peak=    3.127 closest distance to " O   HOH Z 146 " =    1.288
peak=    3.123 closest distance to " O   HOH Z  22 " =    2.723
peak=    3.117 closest distance to " CG1 VAL A 296 " =    1.128
peak=    3.115 closest distance to " CA  ASN A 217 " =    1.426
peak=    3.115 closest distance to " O   HOH Z 409 " =    3.606
peak=    3.114 closest distance to " O   HOH Z 365 " =    3.049
peak=    3.106 closest distance to " CA  SER A  12 " =    1.582
peak=    3.100 closest distance to " O   HOH Z 432 " =    1.693
peak=    3.094 closest distance to " O   HOH Z 359 " =    1.936
peak=    3.094 closest distance to " O   HOH Z 414 " =    1.701
peak=    3.087 closest distance to " CA  MET A 105 " =    1.121
peak=    3.086 closest distance to " CB  ALA A  84 " =    1.006
peak=    3.085 closest distance to " CA  GLN A 223 " =    0.791
peak=    3.065 closest distance to " CG2AVAL A 121 " =    2.014
peak=    3.063 closest distance to " O   HOH Z  54 " =    1.411
peak=    3.062 closest distance to " CB  ALA A 242 " =    0.967
peak=    3.059 closest distance to " O   HOH Z 424 " =    3.209
peak=    3.058 closest distance to " O   HOH Z 435 " =    2.758
peak=    3.050 closest distance to " CG2 ILE A 120 " =    1.037
peak=    3.050 closest distance to " O   HOH Z 240 " =    1.689
peak=    3.043 closest distance to " CD  ARG A  66 " =    2.682
peak=    3.032 closest distance to " O   HOH Z 256 " =    2.235
peak=    3.022 closest distance to " O   HOH Z 353 " =    2.768
peak=    3.016 closest distance to " CA  ASP A 132 " =    1.167

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 210         
Filter by distance & map next to the model:
   mapped sites are within: 0.784 - 5.630
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 210 from: 210
   mapped sites are within: 0.784 - 5.630

peak=   -4.941 closest distance to " CG2 VAL A 230 " =    0.847
peak=   -4.437 closest distance to " NH2 ARG A  66 " =    1.228
peak=   -4.380 closest distance to " O   HOH Z 166 " =    1.594
peak=   -4.196 closest distance to " CA  SER A 164 " =    2.058
peak=   -4.186 closest distance to " O   HOH Z 266 " =    5.036
peak=   -4.162 closest distance to " CG  ASP A 231 " =    0.847
peak=   -4.141 closest distance to " O   HOH Z 351 " =    1.573
peak=   -4.120 closest distance to " O   HOH Z 184 " =    0.984
peak=   -4.100 closest distance to " OXT GLY A 302 " =    2.941
peak=   -4.059 closest distance to " N   ALA A 226 " =    2.166
peak=   -4.047 closest distance to " O   HOH Z 103 " =    2.034
peak=   -4.045 closest distance to " O   HOH Z  52 " =    2.019
peak=   -4.040 closest distance to " CD2 LEU A 237 " =    2.669
peak=   -4.019 closest distance to " CB  ALA A 291 " =    2.556
peak=   -4.001 closest distance to " CD1 PHE A  59 " =    1.888
peak=   -3.996 closest distance to " O   HOH Z 155 " =    1.705
peak=   -3.995 closest distance to " O   HOH Z 290 " =    1.025
peak=   -3.994 closest distance to " CG2BVAL A  41 " =    2.673
peak=   -3.980 closest distance to " CE2 TYR A  30 " =    2.723
peak=   -3.940 closest distance to " CG  ARG A 269 " =    2.426
peak=   -3.917 closest distance to " O   HOH Z  10 " =    1.610
peak=   -3.882 closest distance to " O   HOH Z 151 " =    1.285
peak=   -3.862 closest distance to " O   HOH Z 165 " =    2.020
peak=   -3.798 closest distance to " CD  ARG A 156 " =    2.207
peak=   -3.767 closest distance to " CD  GLN A  58 " =    1.149
peak=   -3.756 closest distance to " O   HOH Z  19 " =    2.247
peak=   -3.751 closest distance to " CD2 LEU A 167 " =    1.765
peak=   -3.746 closest distance to " OG  SER A  26 " =    1.352
peak=   -3.746 closest distance to " O   HOH Z 407 " =    3.364
peak=   -3.741 closest distance to " OD1 ASN A 148 " =    1.468
peak=   -3.725 closest distance to " O   HOH Z 426 " =    1.976
peak=   -3.703 closest distance to " CD  GLN A  88 " =    0.895
peak=   -3.701 closest distance to " OG1 THR A  82 " =    1.486
peak=   -3.696 closest distance to " OG  SER A  97 " =    2.282
peak=   -3.692 closest distance to " O   HOH Z 252 " =    4.072
peak=   -3.679 closest distance to " O   PRO A 198 " =    1.276
peak=   -3.661 closest distance to " C   THR A 279 " =    1.128
peak=   -3.660 closest distance to " C   ASN A 285 " =    2.424
peak=   -3.653 closest distance to " CG  PRO A 243 " =    1.649
peak=   -3.641 closest distance to " NH2 ARG A  66 " =    1.202
peak=   -3.641 closest distance to " CD  GLN A 223 " =    1.482
peak=   -3.641 closest distance to " CA  VAL A 197 " =    1.045
peak=   -3.636 closest distance to " N   THR A 235 " =    1.290
peak=   -3.624 closest distance to " CD2 LEU A 300 " =    2.721
peak=   -3.618 closest distance to " C   ALA A 158 " =    1.287
peak=   -3.616 closest distance to " O   HOH Z 377 " =    1.015
peak=   -3.614 closest distance to " CA  ASP A 298 " =    0.982
peak=   -3.611 closest distance to " CG  ASP A  50 " =    2.268
peak=   -3.609 closest distance to " CB  ALA A 161 " =    2.605
peak=   -3.607 closest distance to " O   HOH Z 388 " =    1.752
peak=   -3.599 closest distance to " CG2 VAL A 112 " =    2.605
peak=   -3.593 closest distance to " CH2 TRP A 179 " =    1.187
peak=   -3.592 closest distance to " O   HOH Z 348 " =    2.351
peak=   -3.591 closest distance to " O   HOH Z  71 " =    1.420
peak=   -3.588 closest distance to " O   HOH Z  17 " =    1.243
peak=   -3.587 closest distance to " O   HOH Z 222 " =    1.352
peak=   -3.576 closest distance to " CA  GLY A 203 " =    2.255
peak=   -3.574 closest distance to " OG  SER A  32 " =    1.148
peak=   -3.571 closest distance to " O   HOH Z 423 " =    2.287
peak=   -3.568 closest distance to " O   HOH Z 231 " =    1.480
peak=   -3.567 closest distance to " O   SER A 271 " =    2.093
peak=   -3.566 closest distance to " OH  TYR A 169 " =    0.948
peak=   -3.562 closest distance to " CG  GLU A   2 " =    1.676
peak=   -3.547 closest distance to " O   HOH Z 234 " =    4.181
peak=   -3.546 closest distance to " CG1 VAL A 296 " =    1.309
peak=   -3.540 closest distance to " CD  GLU A 236 " =    1.022
peak=   -3.535 closest distance to " C   SER A 206 " =    1.437
peak=   -3.534 closest distance to " O   HOH Z 384 " =    1.996
peak=   -3.530 closest distance to " O   HOH Z 166 " =    2.219
peak=   -3.530 closest distance to " CD1 LEU A 228 " =    2.447
peak=   -3.520 closest distance to " O   HOH Z 185 " =    2.397
peak=   -3.516 closest distance to " CD1 LEU A  25 " =    2.476
peak=   -3.507 closest distance to " O   HOH Z 380 " =    4.475
peak=   -3.500 closest distance to " OG ASER A 134 " =    1.172
peak=   -3.498 closest distance to " CD  ARG A 195 " =    4.978
peak=   -3.491 closest distance to " CG1 VAL A 112 " =    2.618
peak=   -3.488 closest distance to " O   ALA A   7 " =    1.633
peak=   -3.479 closest distance to " OE1 GLN A 223 " =    2.446
peak=   -3.476 closest distance to " O   HOH Z 423 " =    1.193
peak=   -3.466 closest distance to " O   HOH Z  43 " =    1.537
peak=   -3.464 closest distance to " O   HOH Z 396 " =    1.578
peak=   -3.459 closest distance to " SG  CYS A 168 " =    1.105
peak=   -3.459 closest distance to " O   HOH Z  60 " =    2.034
peak=   -3.453 closest distance to " CB  LEU A 167 " =    2.195
peak=   -3.451 closest distance to " O   HOH Z 283 " =    1.981
peak=   -3.451 closest distance to " O   HOH Z 136 " =    2.454
peak=   -3.444 closest distance to " CB  ASP A 162 " =    2.433
peak=   -3.441 closest distance to " CG  TRP A 266 " =    1.984
peak=   -3.439 closest distance to " O   HOH Z 200 " =    1.369
peak=   -3.436 closest distance to " CD2 PHE A  61 " =    2.004
peak=   -3.432 closest distance to " O   HOH Z 385 " =    3.855
peak=   -3.419 closest distance to " O   HOH Z  49 " =    0.854
peak=   -3.419 closest distance to " ND2 ASN A  60 " =    1.584
peak=   -3.417 closest distance to " N   GLN A  58 " =    1.541
peak=   -3.413 closest distance to " O   HOH Z 308 " =    1.542
peak=   -3.413 closest distance to " SG  CYS A 260 " =    2.591
peak=   -3.410 closest distance to " O   HOH Z 177 " =    1.555
peak=   -3.406 closest distance to " O   HOH Z  37 " =    1.475
peak=   -3.405 closest distance to " O   HOH Z 111 " =    1.306
peak=   -3.403 closest distance to " O   HOH Z 174 " =    2.011
peak=   -3.402 closest distance to " O   HOH Z 275 " =    1.529
peak=   -3.402 closest distance to " ND2 ASN A  45 " =    1.032
peak=   -3.400 closest distance to " O   HOH Z 132 " =    1.483
peak=   -3.397 closest distance to " CG2 THR A 221 " =    2.447
peak=   -3.395 closest distance to " CB  ALA A  10 " =    2.119
peak=   -3.393 closest distance to " CA  SER A 276 " =    1.442
peak=   -3.388 closest distance to " CD  ARG A  14 " =    3.344
peak=   -3.385 closest distance to " O   VAL A 121 " =    1.182
peak=   -3.377 closest distance to " O   TRP A  92 " =    1.961
peak=   -3.376 closest distance to " ND2BASN A 224 " =    1.888
peak=   -3.375 closest distance to " CD  PRO A 213 " =    2.211
peak=   -3.371 closest distance to " O   ALA A   1 " =    2.026
peak=   -3.369 closest distance to " O   HOH Z 292 " =    4.379
peak=   -3.366 closest distance to " O   HOH Z 252 " =    1.214
peak=   -3.366 closest distance to " CG1 VAL A 197 " =    2.376
peak=   -3.364 closest distance to " O   VAL A  67 " =    2.686
peak=   -3.363 closest distance to " CG  MET A  93 " =    2.537
peak=   -3.360 closest distance to " OD1 ASN A 249 " =    2.282
peak=   -3.358 closest distance to " OD1 ASN A  39 " =    2.300
peak=   -3.354 closest distance to " CA  ASN A 127 " =    1.015
peak=   -3.352 closest distance to " O   HOH Z  30 " =    0.966
peak=   -3.341 closest distance to " O   HOH Z 353 " =    2.401
peak=   -3.339 closest distance to " CB  PRO A 243 " =    2.763
peak=   -3.339 closest distance to " C   HIS A 108 " =    1.150
peak=   -3.338 closest distance to " O   HOH Z 118 " =    3.366
peak=   -3.313 closest distance to " CG  MET A 105 " =    0.922
peak=   -3.309 closest distance to " O   HOH Z 171 " =    2.341
peak=   -3.307 closest distance to " O   HOH Z 227 " =    1.088
peak=   -3.304 closest distance to " NH2AARG A 275 " =    5.052
peak=   -3.299 closest distance to " O   HOH Z 418 " =    1.462
peak=   -3.297 closest distance to " O   HOH Z 120 " =    1.181
peak=   -3.295 closest distance to " CB  SER A 146 " =    2.215
peak=   -3.295 closest distance to " OD2 ASP A 171 " =    1.923
peak=   -3.291 closest distance to " O   ALA A 256 " =    1.681
peak=   -3.290 closest distance to " CD  PRO A 243 " =    1.839
peak=   -3.288 closest distance to " OG  SER A  87 " =    1.692
peak=   -3.278 closest distance to " O   HOH Z 285 " =    1.511
peak=   -3.275 closest distance to " O   HOH Z 189 " =    1.910
peak=   -3.275 closest distance to " CG1 VAL A 112 " =    2.567
peak=   -3.273 closest distance to " CA  GLY A 241 " =    3.259
peak=   -3.268 closest distance to " O   SER A 135 " =    1.873
peak=   -3.267 closest distance to " O   TYR A  15 " =    1.693
peak=   -3.264 closest distance to " CG  GLU A  53 " =    1.464
peak=   -3.262 closest distance to " O   HOH Z 210 " =    1.099
peak=   -3.260 closest distance to " O   HOH Z 407 " =    1.673
peak=   -3.257 closest distance to " O   ASP A  27 " =    1.923
peak=   -3.255 closest distance to " O   HOH Z 297 " =    2.896
peak=   -3.255 closest distance to " NE2 GLN A  88 " =    1.008
peak=   -3.254 closest distance to " NH1 ARG A 195 " =    0.966
peak=   -3.251 closest distance to " CE3 TRP A  70 " =    1.688
peak=   -3.249 closest distance to " ND2 ASN A  60 " =    1.704
peak=   -3.249 closest distance to " NH2BARG A 145 " =    2.550
peak=   -3.247 closest distance to " ND2 ASN A  39 " =    1.312
peak=   -3.240 closest distance to " O   HOH Z 231 " =    1.984
peak=   -3.232 closest distance to " NE  ARG A 138 " =    1.885
peak=   -3.229 closest distance to " O  BHOH Z 338 " =    1.456
peak=   -3.229 closest distance to " CB  ALA A 248 " =    2.303
peak=   -3.226 closest distance to " O   GLY A  80 " =    2.418
peak=   -3.224 closest distance to " O   HOH Z 243 " =    2.420
peak=   -3.220 closest distance to " CG2 THR A   4 " =    1.870
peak=   -3.220 closest distance to " CE3 TRP A 150 " =    2.285
peak=   -3.219 closest distance to " CB  ALA A  43 " =    2.667
peak=   -3.216 closest distance to " O   VAL A 174 " =    1.946
peak=   -3.216 closest distance to " O   HOH Z 246 " =    1.421
peak=   -3.214 closest distance to " O   GLY A 118 " =    2.290
peak=   -3.212 closest distance to " CG2 VAL A 296 " =    0.784
peak=   -3.210 closest distance to " OE1 GLN A  88 " =    0.913
peak=   -3.208 closest distance to " O   HOH Z 117 " =    4.378
peak=   -3.207 closest distance to " N   THR A  18 " =    1.300
peak=   -3.206 closest distance to " O   GLY A 196 " =    1.154
peak=   -3.206 closest distance to " CG2 ILE A  49 " =    2.772
peak=   -3.200 closest distance to " CZ  TYR A 169 " =    1.793
peak=   -3.200 closest distance to " O   HOH Z  90 " =    1.567
peak=   -3.198 closest distance to " CD1 TYR A 247 " =    2.254
peak=   -3.197 closest distance to " O   HOH Z  58 " =    1.130
peak=   -3.191 closest distance to " C   GLY A  91 " =    1.461
peak=   -3.191 closest distance to " CD1 TRP A 179 " =    1.060
peak=   -3.186 closest distance to " NE2 GLN A 103 " =    1.860
peak=   -3.182 closest distance to " N   ASP A 191 " =    1.199
peak=   -3.182 closest distance to " ND2 ASN A  45 " =    2.141
peak=   -3.179 closest distance to " CB  ALA A 291 " =    2.416
peak=   -3.176 closest distance to " OD1 ASN A 249 " =    1.280
peak=   -3.170 closest distance to " CD2 TYR A 293 " =    1.981
peak=   -3.165 closest distance to " CH2 TRP A 177 " =    2.059
peak=   -3.164 closest distance to " O   VAL A 125 " =    2.251
peak=   -3.157 closest distance to " CG  GLU A 277 " =    1.312
peak=   -3.154 closest distance to " CG  GLN A  11 " =    1.580
peak=   -3.154 closest distance to " CZ  TYR A  68 " =    1.140
peak=   -3.153 closest distance to " O   HOH Z 198 " =    1.506
peak=   -3.153 closest distance to " CE3 TRP A 274 " =    2.437
peak=   -3.145 closest distance to " CE2 PHE A  38 " =    2.039
peak=   -3.134 closest distance to " O   HOH Z 191 " =    5.630
peak=   -3.120 closest distance to " O   GLY A 211 " =    1.848
peak=   -3.118 closest distance to " O   HOH Z 369 " =    2.393
peak=   -3.117 closest distance to " O   HOH Z  38 " =    1.366
peak=   -3.117 closest distance to " N   ALA A  43 " =    2.685
peak=   -3.108 closest distance to " CB  TRP A  85 " =    2.459
peak=   -3.108 closest distance to " O   HOH Z 409 " =    5.414
peak=   -3.107 closest distance to " CG2 VAL A 189 " =    2.125
peak=   -3.103 closest distance to " CE  MET A  93 " =    1.253
peak=   -3.095 closest distance to " O   HOH Z   6 " =    2.017
peak=   -3.090 closest distance to " N   GLY A  17 " =    1.729
peak=   -3.077 closest distance to " O   ALA A 100 " =    2.249
peak=   -3.073 closest distance to " CB  ARG A  79 " =    2.643
peak=   -3.070 closest distance to " OD1 ASN A 187 " =    1.632
peak=   -3.069 closest distance to " CE  MET A 105 " =    2.059
peak=   -3.067 closest distance to " N   VAL A 230 " =    0.976
peak=   -3.053 closest distance to " OD2 ASP A 171 " =    2.337
peak=   -3.029 closest distance to " CA  GLY A 133 " =    2.359
peak=   -3.022 closest distance to " C   GLU A  46 " =    1.019

================= 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    :  0.4794 0.4612   6.281913e+00   6.261929e+00
   1_bss:  0.4714 0.4534   6.277220e+00   6.254369e+00
   1_xyz:  0.3919 0.4081   6.169169e+00   6.193890e+00
   1_adp:  0.3452 0.3856   6.086256e+00   6.159203e+00
   1_occ:  0.3447 0.3852   6.085332e+00   6.159088e+00
   2_bss:  0.3427 0.3806   6.086793e+00   6.159284e+00
   2_xyz:  0.2780 0.3334   5.922669e+00   6.055360e+00
   2_adp:  0.2635 0.3221   5.889800e+00   6.029847e+00
   2_occ:  0.2633 0.3220   5.889010e+00   6.029237e+00
   3_bss:  0.2628 0.3214   5.890434e+00   6.028550e+00
   3_xyz:  0.1929 0.2407   5.604000e+00   5.780487e+00
   3_adp:  0.1743 0.2208   5.518254e+00   5.704936e+00
   3_occ:  0.1740 0.2209   5.517804e+00   5.705497e+00
   4_bss:  0.1732 0.2202   5.516479e+00   5.703382e+00
   4_xyz:  0.1432 0.1858   5.342960e+00   5.548314e+00
   4_adp:  0.1348 0.1811   5.302497e+00   5.522380e+00
   4_occ:  0.1347 0.1812   5.302367e+00   5.522338e+00
   5_bss:  0.1351 0.1817   5.303828e+00   5.523531e+00
   5_xyz:  0.1265 0.1729   5.251840e+00   5.479834e+00
   5_adp:  0.1253 0.1721   5.243577e+00   5.472493e+00
   5_occ:  0.1253 0.1721   5.243432e+00   5.472501e+00
   5_bss:  0.1253 0.1720   5.243298e+00   5.472229e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   6.756  11.621   6.943   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.756  11.621   6.943   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.756  11.621   6.943   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.756  11.621   6.943   0.000   0.000   0.000
   2_bss:  0.311  45.405   3.668   7.528   4.371   0.000   0.000   0.000
   2_xyz:  0.311  45.405   3.668   7.528   4.371   0.000   0.000   0.000
   2_adp:  0.311  45.405   3.668   7.528   4.371   0.000   0.000   0.000
   2_occ:  0.311  45.405   3.668   7.528   4.371   0.000   0.000   0.000
   3_bss:  0.306  45.405   2.551   5.155   3.195   0.000   0.000   0.000
   3_xyz:  0.306  45.405   2.551   5.155   3.195   0.000   0.000   0.000
   3_adp:  0.306  45.405   2.551   5.155   3.195   0.000   0.000   0.000
   3_occ:  0.306  45.405   2.551   5.155   3.195   0.000   0.000   0.000
   4_bss:  0.320  53.841   1.719   3.221   2.559   0.000   0.000   0.000
   4_xyz:  0.320  53.841   1.719   3.221   2.559   0.000   0.000   0.000
   4_adp:  0.320  53.841   1.719   3.221   2.559   0.000   0.000   0.000
   4_occ:  0.320  53.841   1.719   3.221   2.559   0.000   0.000   0.000
   5_bss:  0.325  62.710   1.572   2.630   2.532   0.000   0.000   0.000
   5_xyz:  0.325  62.710   1.572   2.630   2.532   0.000   0.000   0.000
   5_adp:  0.325  62.710   1.572   2.630   2.532   0.000   0.000   0.000
   5_occ:  0.325  62.710   1.572   2.630   2.532   0.000   0.000   0.000
   5_bss:  0.323  62.244  -0.610   0.243   0.367   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  56.025 0.4450  0.5070    66348.125
   1_bss:  56.290 0.4397  0.6365    64531.529
   1_xyz:  47.499 0.5502  0.7809    49140.572
   1_adp:  42.683 0.6102  0.9016    42098.369
   1_occ:  42.639 0.6107  0.9016    42033.215
   2_bss:  42.364 0.6140  0.8121    41744.787
   2_xyz:  35.737 0.6922  0.9074    30621.677
   2_adp:  34.168 0.7109  0.9249    28667.770
   2_occ:  34.134 0.7112  0.9250    28601.014
   3_bss:  34.038 0.7124  0.8779    28560.531
   3_xyz:  23.978 0.8217  0.9739    14929.158
   3_adp:  21.532 0.8468  0.9865    12628.351
   3_occ:  21.533 0.8469  0.9865    12652.990
   4_bss:  21.432 0.8479  0.9494    12552.626
   4_xyz:  17.473 0.8852  0.9712     8770.451
   4_adp:  16.891 0.8906  0.9702     8356.458
   4_occ:  16.890 0.8907  0.9701     8356.038
   5_bss:  16.911 0.8905  0.9617     8389.278
   5_xyz:  15.890 0.8995  0.9648     7649.167
   5_adp:  15.709 0.9012  0.9616     7575.743
   5_occ:  15.707 0.9013  0.9615     7576.031
   5_bss:  15.702 0.9013  0.9618     7570.601
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4266e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4266e+01
   1_xyz:   1.713  0.013  0.109 18.029  0.007  4.125   1.4444e-01
   1_adp:   1.713  0.013  0.109 18.029  0.007  4.125   1.4444e-01
   1_occ:   1.713  0.013  0.109 18.029  0.007  4.125   1.4444e-01
   2_bss:   1.713  0.013  0.109 18.029  0.007  4.125   1.4444e-01
   2_xyz:   1.204  0.008  0.080 16.142  0.005  4.110   8.1673e-02
   2_adp:   1.204  0.008  0.080 16.142  0.005  4.110   8.1673e-02
   2_occ:   1.204  0.008  0.080 16.142  0.005  4.110   8.1673e-02
   3_bss:   1.204  0.008  0.080 16.142  0.005  4.110   8.1673e-02
   3_xyz:   1.262  0.009  0.092 15.547  0.005  4.133   8.6215e-02
   3_adp:   1.262  0.009  0.092 15.547  0.005  4.133   8.6215e-02
   3_occ:   1.262  0.009  0.092 15.547  0.005  4.133   8.6215e-02
   4_bss:   1.262  0.009  0.092 15.547  0.005  4.133   8.6215e-02
   4_xyz:   1.042  0.008  0.080 15.364  0.004  4.118   6.5547e-02
   4_adp:   1.042  0.008  0.080 15.364  0.004  4.118   6.5547e-02
   4_occ:   1.042  0.008  0.080 15.364  0.004  4.118   6.5547e-02
   5_bss:   1.042  0.008  0.080 15.364  0.004  4.118   6.5547e-02
   5_xyz:   0.985  0.007  0.076 14.886  0.003  4.123   5.7748e-02
   5_adp:   0.985  0.007  0.076 14.886  0.003  4.123   5.7748e-02
   5_occ:   0.985  0.007  0.076 14.886  0.003  4.123   5.7748e-02
   5_bss:   0.985  0.007  0.076 14.886  0.003  4.123   5.7748e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0352e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0352e+00
   1_xyz:  15.413  0.124  0.523 87.971  0.046  2.208   1.0413e-01
   1_adp:  15.413  0.124  0.523 87.971  0.046  2.208   1.0413e-01
   1_occ:  15.413  0.124  0.523 87.971  0.046  2.208   1.0413e-01
   2_bss:  15.413  0.124  0.523 87.971  0.046  2.208   1.0413e-01
   2_xyz:   8.984  0.077  0.283 86.212  0.029  2.076   6.1625e-02
   2_adp:   8.984  0.077  0.283 86.212  0.029  2.076   6.1625e-02
   2_occ:   8.984  0.077  0.283 86.212  0.029  2.076   6.1625e-02
   3_bss:   8.984  0.077  0.283 86.212  0.029  2.076   6.1625e-02
   3_xyz:   8.887  0.073  0.345 80.890  0.051  2.237   7.9535e-02
   3_adp:   8.887  0.073  0.345 80.890  0.051  2.237   7.9535e-02
   3_occ:   8.887  0.073  0.345 80.890  0.051  2.237   7.9535e-02
   4_bss:   8.887  0.073  0.345 80.890  0.051  2.237   7.9535e-02
   4_xyz:   7.698  0.048  0.412 81.762  0.037  2.305   4.6693e-02
   4_adp:   7.698  0.048  0.412 81.762  0.037  2.305   4.6693e-02
   4_occ:   7.698  0.048  0.412 81.762  0.037  2.305   4.6693e-02
   5_bss:   7.698  0.048  0.412 81.762  0.037  2.305   4.6693e-02
   5_xyz:   6.902  0.042  0.418 83.066  0.031  2.350   3.5125e-02
   5_adp:   6.902  0.042  0.418 83.066  0.031  2.350   3.5125e-02
   5_occ:   6.902  0.042  0.418 83.066  0.031  2.350   3.5125e-02
   5_bss:   6.902  0.042  0.418 83.066  0.031  2.350   3.5125e-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: 109.00   0.00  13.19  79.29   0.00  10.68 109.00   0.00  26.88
   1_occ: 109.00   0.00  13.19  79.29   0.00  10.68 109.00   0.00  26.88
   2_bss: 109.00   0.00  13.19  79.29   0.00  10.68 109.00   0.00  26.88
   2_xyz: 109.00   0.00  13.19  79.29   0.00  10.68 109.00   0.00  26.88
   2_adp: 107.43   0.00  13.02  79.20   0.00   9.95 107.43   0.00  29.70
   2_occ: 107.43   0.00  13.02  79.20   0.00   9.95 107.43   0.00  29.70
   3_bss: 107.43   0.00  13.02  79.20   0.00   9.95 107.43   0.00  29.70
   3_xyz: 107.43   0.00  13.02  79.20   0.00   9.95 107.43   0.00  29.70
   3_adp: 103.64   0.00  13.13  80.51   0.00   9.25 103.64   1.39  34.28
   3_occ: 103.64   0.00  13.13  80.51   0.00   9.25 103.64   1.39  34.28
   4_bss: 103.64   0.00  13.13  80.51   0.00   9.25 103.64   1.39  34.28
   4_xyz: 103.64   0.00  13.13  80.51   0.00   9.25 103.64   1.39  34.28
   4_adp:  92.91   0.00  13.78  89.80   0.00   9.17  92.91   1.51  38.88
   4_occ:  92.91   0.00  13.78  89.80   0.00   9.17  92.91   1.51  38.88
   5_bss:  92.91   0.00  13.78  89.80   0.00   9.17  92.91   1.51  38.88
   5_xyz:  92.91   0.00  13.78  89.80   0.00   9.17  92.91   1.51  38.88
   5_adp:  91.00   0.00  13.59  90.46   0.00   9.00  91.00   1.44  38.61
   5_occ:  91.00   0.00  13.59  90.46   0.00   9.00  91.00   1.44  38.61
   5_bss:  93.25   2.25  15.84  92.71   2.25  11.24  93.25   3.69  40.86
------------------------------------------------------------------------
 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:    1.118    0.019    0.413
   1_adp:    1.118    0.019    0.413
   1_occ:    1.118    0.019    0.413
   2_bss:    1.118    0.019    0.413
   2_xyz:    1.633    0.014    0.558
   2_adp:    1.633    0.014    0.558
   2_occ:    1.633    0.014    0.558
   3_bss:    1.633    0.014    0.558
   3_xyz:    1.592    0.027    0.687
   3_adp:    1.592    0.027    0.687
   3_occ:    1.592    0.027    0.687
   4_bss:    1.592    0.027    0.687
   4_xyz:    1.717    0.033    0.746
   4_adp:    1.717    0.033    0.746
   4_occ:    1.717    0.033    0.746
   5_bss:    1.717    0.033    0.746
   5_xyz:    1.807    0.016    0.773
   5_adp:    1.807    0.016    0.773
   5_occ:    1.807    0.016    0.773
   5_bss:    1.807    0.016    0.773
------------------------------------------------------------------------

CPU time actual refinement: 343.62


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_950/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_950/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_950/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_950/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_950/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 343.46 
  Macro-tasks:
    bulk solvent and scale       = 42.73  
    individual site refinement   = 136.10 
    weights calculation          = 33.39  
    collect and process          = 6.66   
    model show statistics        = 0.15   
    TOTAL for macro-tasks        = 219.03 
  Micro-tasks:
    mask                            = 2.46   
    f_calc                          = 106.83 
    alpha_beta                      = 8.48   
    target                          = 1.19   
    gradients_wrt_atomic_parameters = 115.13 
    fmodel                         = 7.47   
    r_factors                      = 0.34   
    phase_errors                   = 10.60  
    foms                           = 0.24   
    TOTAL for micro-tasks          = 252.74 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.895 micro seconds
Total CPU time: 5.95 minutes
from_scatterers_fft:    632 calls, 106.40 s
gradients_fft:          577 calls, 102.34 s

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

# Date 2008-01-16 Time 02:49:34 PST -0800 (1200480574.83 s)
Start R-work = 0.4794, R-free = 0.4612 (no bulk solvent and anisotropic scale)
Final R-work = 0.1408, R-free = 0.1868 (no bulk solvent and anisotropic scale)

Start R-work = 0.4714, R-free = 0.4534
Final R-work = 0.1253, R-free = 0.1720