# Date 2008-01-16 Time 03:19:19 PST -0800 (1200482359.24 s)
#phil __OFF__

Command line arguments: "../1188.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 19943
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1188

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.655, 47.8686, 84.2302, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.32, per 1000 atoms: 1.18


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 47.8686, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1017 1.95159
Completeness in resolution range: 0.90472
Completeness with d_max=infinity: 0.902095

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1017
                             d_min =   1.9516

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 47.8686, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1017 1.95159
Completeness in resolution range: 0.90472
Completeness with d_max=infinity: 0.902095

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1022 -  4.1777 [2277/2306]  2050   227  10.0%
  bin  2:  4.1777 -  3.3276 [2174/2197]  1957   217  10.0%
  bin  3:  3.3276 -  2.9104 [2147/2172]  1929   218  10.2%
  bin  4:  2.9104 -  2.6459 [2147/2173]  1938   209   9.7%
  bin  5:  2.6459 -  2.4571 [2109/2143]  1901   208   9.9%
  bin  6:  2.4571 -  2.3128 [2111/2139]  1894   217  10.3%
  bin  7:  2.3128 -  2.1973 [2099/2135]  1884   215  10.2%
  bin  8:  2.1973 -  2.1019 [2093/2135]  1886   207   9.9%
  bin  9:  2.1019 -  2.0212 [1924/2147]  1734   190   9.9%
  bin 10:  2.0212 -  1.9516 [ 508/2105]   457    51  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1188/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:
        1.39 -     2.09: 22
        2.09 -     2.79: 689
        2.79 -     3.49: 4467
        3.49 -     4.20: 9296
        4.20 -     4.90: 13776
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.386 3.120 -x+1/2,-y+1,z-1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.521 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.531 3.040 -x+1/2,-y+1,z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.555 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.585 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28245 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_1188/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1188/model_refine_001.geo

CPU time processing inputs: 9.21


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.655 47.8686 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5138   r_free= 0.5101   ksol= 0.00   Bsol= 0.00   scale= 0.763    |
|                                                                             |
| 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:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.313537                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1022 -  4.6604 0.99   1479  167 0.4292 0.4290      6.6694       6.654|
|  2:  4.6604 -  3.7173 0.99   1420  158 0.4530 0.4661      6.8687       6.935|
|  3:  3.7173 -  3.2527 0.99   1381  145 0.4944 0.4447      6.7183      6.6939|
|  4:  3.2527 -  2.9578 0.98   1388  166 0.5208 0.4892      6.5427      6.5253|
|  5:  2.9578 -  2.7471 0.99   1372  146 0.5469 0.5661      6.3867      6.3614|
|  6:  2.7471 -  2.5860 0.99   1372  159 0.5442 0.5178      6.2973      6.2088|
|  7:  2.5860 -  2.4571 0.98   1363  138 0.5438 0.4906      6.2498      6.1986|
|  8:  2.4571 -  2.3505 0.98   1355  152 0.5475 0.5890      6.1467      6.2032|
|  9:  2.3505 -  2.2604 0.99   1350  154 0.5533 0.5671      6.1565      6.1238|
| 10:  2.2604 -  2.1826 0.99   1348  160 0.5340 0.5300        6.08      6.1148|
| 11:  2.1826 -  2.1145 0.97   1344  137 0.5379 0.5558      6.0165        5.99|
| 12:  2.1145 -  2.0542 0.98   1334  146 0.5573 0.5537      5.9346      5.9643|
| 13:  2.0542 -  2.0003 0.67    900  113 0.5510 0.5773      5.8607      5.8559|
| 14:  2.0003 -  1.9516 0.16    224   18 0.5666 0.5991      5.7874      5.7366|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1022 -  4.6604  1479   167  0.64  39.21   0.78     0.68      90680.11|
|  2:  4.6604 -  3.7173  1420   158  0.62  42.25   0.84     0.69     138670.67|
|  3:  3.7173 -  3.2527  1381   145  0.47  54.05   0.79     0.60     151502.57|
|  4:  3.2527 -  2.9578  1388   166  0.35  63.27   0.75     0.47     133543.81|
|  5:  2.9578 -  2.7471  1372   146  0.27  69.55   0.70     0.35     103728.70|
|  6:  2.7471 -  2.5860  1372   159  0.29  68.61   0.70     0.35      82829.95|
|  7:  2.5860 -  2.4571  1363   138  0.28  68.93   0.72     0.33      70814.54|
|  8:  2.4571 -  2.3505  1355   152  0.26  70.54   0.69     0.32      66287.05|
|  9:  2.3505 -  2.2604  1350   154  0.18  76.81   0.73     0.21      62585.77|
| 10:  2.2604 -  2.1826  1348   160  0.11  81.67   0.74     0.14      60948.68|
| 11:  2.1826 -  2.1145  1344   137  0.08  84.37   0.75     0.10      56019.06|
| 12:  2.1145 -  2.0542  1334   146  0.08  83.76   0.71     0.12      52374.41|
| 13:  2.0542 -  2.0003   900   113  0.07  84.73   0.71     0.10      44171.01|
| 14:  2.0003 -  1.9516   224    18  0.07  84.80   0.68     0.10      38589.94|
|alpha:            min =        0.10 max =            0.69 mean =         0.35|
|beta:             min =    38589.94 max =       151502.57 mean =     86676.94|
|figures of merit: min =        0.00 max =            1.00 mean =         0.29|
|phase err.(work): min =        0.00 max =           89.99 mean =        67.71|
|phase err.(test): min =        0.00 max =           90.00 mean =        67.85|
|-----------------------------------------------------------------------------|

============================== Outliers rejection =============================

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 0
total                    = 0

====================== Target weights (before refinement) =====================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 24.362123             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.904   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.619162              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.580   (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 |  1.075 -  1.457:        5 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.457 -  1.840:       15 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.840 -  2.222:      126 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.222 -  2.605:      587 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.605 -  2.987:     1351 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.987 -  3.370:     2522 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.370 -  3.752:     3907 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.752 -  4.135:     5101 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.135 -  4.517:     6711 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.517 -  4.900:     7973 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.803 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  1.075 |       2.402 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.018)------------------------------------------|
|    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 = 12.018)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5169   r_free= 0.5165   ksol= 0.00   Bsol= 0.00   scale= 0.735    |
|                                                                             |
| 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:   1.04 A                  |
| x-ray target function (ml) for work reflections: 6.314042                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5073   r_free= 0.5006   ksol= 0.30   Bsol= 20.00   scale= 0.935   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.13,9.29,7.17,0.00,0.00,0.00); trace/3= 7.86                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.05 A                  |
| x-ray target function (ml) for work reflections: 6.239530                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 18.607787             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.746   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.927024              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.045   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5073      final r-factor (work) = 0.4628          |
| start r-factor (free) = 0.5006      final r-factor (free) = 0.4860          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 112.5040 = 18.61 * 0.50 * 6.3093 + 1.00 * 53.8028                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 57.7842 = 18.61 * 0.50 * 6.1936 + 1.00 * 0.1592                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4628      final r-factor (work) = 0.4338          |
| start r-factor (free) = 0.4860      final r-factor (free) = 0.4790          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.9501 = 1.93 * 1.00 * 6.1936 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.1736 = 1.93 * 1.00 * 5.7860 + 1.00 * 0.0238                              |
|-----------------------------------------------------------------------------|
| number of iterations = 19      |    number of function evaluations = 19     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.018)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    120.88  18.19    None  None   None       |
|    all(noH): 2823   0      0.00    120.88  18.19    None  None   None       |
|    Sol.    : 438    0      0.00    120.88  27.08    None  None   None       |
|    Mac.    : 2385   0      0.00    84.16   16.55    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.088: 1112   |   5:    60.438 -  72.526:   22        |
|      1:    12.088 -  24.175:  946   |   6:    72.526 -  84.613:   20        |
|      2:    24.175 -  36.263:  492   |   7:    84.613 -  96.701:    4        |
|      3:    36.263 -  48.351:  168   |   8:    96.701 - 108.789:    0        |
|      4:    48.351 -  60.438:   57   |   9:   108.789 - 120.876:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4338 r_free = 0.4790             target_work(ml) = 6.153         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4337 r_free = 0.4794             target_work(ml) = 6.153         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4337   r_free= 0.4794   ksol= 0.30   Bsol= 20.00   scale= 1.110   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.13,9.29,7.17,0.00,0.00,0.00); trace/3= 7.86                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.94 A                  |
| x-ray target function (ml) for work reflections: 6.152726                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4324   r_free= 0.4738   ksol= 0.33   Bsol= 50.00   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.44,5.31,4.18,0.00,0.00,0.00); trace/3= 4.31                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.154238                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 23.775769             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.275  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.828633              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 125.353  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4324      final r-factor (work) = 0.3649          |
| start r-factor (free) = 0.4738      final r-factor (free) = 0.4406          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 68.9158 = 23.78 * 0.50 * 5.7838 + 1.00 * 0.1587                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 72.5625 = 23.78 * 0.50 * 6.0913 + 1.00 * 0.1500                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3649      final r-factor (work) = 0.3470          |
| start r-factor (free) = 0.4406      final r-factor (free) = 0.4335          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0709 = 0.83 * 1.00 * 6.0913 + 1.00 * 0.0235                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0998 = 0.83 * 1.00 * 6.1147 + 1.00 * 0.0330                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 13     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.018)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    116.34  17.63    None  None   None       |
|    all(noH): 2823   0      0.00    116.34  17.63    None  None   None       |
|    Sol.    : 438    0      0.00    116.34  29.26    None  None   None       |
|    Mac.    : 2385   0      0.00    79.56   15.50    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.634: 1065   |   5:    58.172 -  69.806:   17        |
|      1:    11.634 -  23.269: 1015   |   6:    69.806 -  81.441:   21        |
|      2:    23.269 -  34.903:  508   |   7:    81.441 -  93.075:    4        |
|      3:    34.903 -  46.538:  141   |   8:    93.075 - 104.710:    0        |
|      4:    46.538 -  58.172:   50   |   9:   104.710 - 116.344:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3470 r_free = 0.4335             target_work(ml) = 6.104         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3469 r_free = 0.4336             target_work(ml) = 6.104         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3469   r_free= 0.4336   ksol= 0.33   Bsol= 50.00   scale= 1.074   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.44,5.31,4.18,0.00,0.00,0.00); trace/3= 4.31                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.104129                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3456   r_free= 0.4301   ksol= 0.32   Bsol= 50.00   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.60,2.71,2.14,0.00,0.00,0.00); trace/3= 2.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.102722                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.980209             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.953  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.156568              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 94.416   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3456      final r-factor (work) = 0.2916          |
| start r-factor (free) = 0.4301      final r-factor (free) = 0.3679          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 33.7213 = 10.98 * 0.50 * 6.1149 + 1.00 * 0.1500                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 33.3245 = 10.98 * 0.50 * 6.0532 + 1.00 * 0.0920                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2916      final r-factor (work) = 0.2650          |
| start r-factor (free) = 0.3679      final r-factor (free) = 0.3438          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.0169 = 1.16 * 1.00 * 6.0532 + 1.00 * 0.0160                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.8775 = 1.16 * 1.00 * 5.9323 + 1.00 * 0.0164                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.018)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.62  18.06    None  None   None       |
|    all(noH): 2823   0      0.00    111.62  18.06    None  None   None       |
|    Sol.    : 438    0      1.52    111.62  38.48    None  None   None       |
|    Mac.    : 2385   0      0.00    86.91   14.31    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.162: 1173   |   5:    55.812 -  66.974:   57        |
|      1:    11.162 -  22.325:  865   |   6:    66.974 -  78.137:   27        |
|      2:    22.325 -  33.487:  375   |   7:    78.137 -  89.299:   13        |
|      3:    33.487 -  44.650:  209   |   8:    89.299 - 100.462:    4        |
|      4:    44.650 -  55.812:   99   |   9:   100.462 - 111.624:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2650 r_free = 0.3438             target_work(ml) = 5.904         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2648 r_free = 0.3433             target_work(ml) = 5.903         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2648   r_free= 0.3433   ksol= 0.32   Bsol= 50.00   scale= 1.053   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.60,2.71,2.14,0.00,0.00,0.00); trace/3= 2.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.903384                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2637   r_free= 0.3414   ksol= 0.31   Bsol= 50.00   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.48,1.26,0.48,0.00,0.00,0.00); trace/3= 0.74                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.900250                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.002292              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.711  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.434422              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.153  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2637      final r-factor (work) = 0.2181          |
| start r-factor (free) = 0.3414      final r-factor (free) = 0.2852          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.9291 = 5.00 * 0.50 * 5.9321 + 1.00 * 0.0920                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.6615 = 5.00 * 0.50 * 5.8334 + 1.00 * 0.0714                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2181      final r-factor (work) = 0.2038          |
| start r-factor (free) = 0.2852      final r-factor (free) = 0.2642          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5507 = 0.43 * 1.00 * 5.8334 + 1.00 * 0.0165                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.4896 = 0.43 * 1.00 * 5.7041 + 1.00 * 0.0116                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.018)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    100.09  17.38    None  None   None       |
|    all(noH): 2823   0      0.00    100.09  17.38    None  None   None       |
|    Sol.    : 438    0      3.71    100.09  41.70    None  None   None       |
|    Mac.    : 2385   0      0.00    90.97   12.92    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 -  10.009: 1173   |   5:    50.043 -  60.051:   91        |
|      1:    10.009 -  20.017:  891   |   6:    60.051 -  70.060:   45        |
|      2:    20.017 -  30.026:  302   |   7:    70.060 -  80.069:   20        |
|      3:    30.026 -  40.034:  162   |   8:    80.069 -  90.077:    8        |
|      4:    40.034 -  50.043:  126   |   9:    90.077 - 100.086:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2038 r_free = 0.2642             target_work(ml) = 5.666         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2037 r_free = 0.2637             target_work(ml) = 5.666         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2037   r_free= 0.2637   ksol= 0.31   Bsol= 50.00   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.48,1.26,0.48,0.00,0.00,0.00); trace/3= 0.74                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.665602                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2035   r_free= 0.2638   ksol= 0.32   Bsol= 54.38   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.59,0.20,-0.52,0.00,-0.00,-0.00); trace/3= -0.30                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.666676                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.862776              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.065  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.382179              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 157.495  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2035      final r-factor (work) = 0.1601          |
| start r-factor (free) = 0.2638      final r-factor (free) = 0.2117          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.8001 = 5.86 * 0.50 * 5.7067 + 1.00 * 0.0714                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.4221 = 5.86 * 0.50 * 5.5731 + 1.00 * 0.0853                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1601      final r-factor (work) = 0.1491          |
| start r-factor (free) = 0.2117      final r-factor (free) = 0.2009          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1415 = 0.38 * 1.00 * 5.5731 + 1.00 * 0.0115                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0849 = 0.38 * 1.00 * 5.4262 + 1.00 * 0.0111                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.018)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.47    96.73   17.17    None  None   None       |
|    all(noH): 2823   0      0.47    96.73   17.17    None  None   None       |
|    Sol.    : 438    0      4.04    90.94   43.91    None  None   None       |
|    Mac.    : 2385   0      0.47    96.73   12.26    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.472 -  10.098: 1254   |   5:    48.602 -  58.228:   95        |
|      1:    10.098 -  19.724:  902   |   6:    58.228 -  67.854:   58        |
|      2:    19.724 -  29.350:  226   |   7:    67.854 -  77.480:   37        |
|      3:    29.350 -  38.976:  107   |   8:    77.480 -  87.106:   16        |
|      4:    38.976 -  48.602:  121   |   9:    87.106 -  96.732:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1491 r_free = 0.2009             target_work(ml) = 5.400         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1489 r_free = 0.2010             target_work(ml) = 5.400         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1489   r_free= 0.2010   ksol= 0.32   Bsol= 54.38   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.59,0.20,-0.52,0.00,-0.00,-0.00); trace/3= -0.30                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.400390                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1022 -  4.6604 0.99   1479  167 0.1032 0.1374      5.4491       5.667|
|  2:  4.6604 -  3.7173 0.99   1420  158 0.1026 0.1366      5.5831      5.8885|
|  3:  3.7173 -  3.2527 0.99   1381  145 0.1415 0.2004       5.722      6.0003|
|  4:  3.2527 -  2.9578 0.98   1388  166 0.1708 0.2115      5.6861      5.8982|
|  5:  2.9578 -  2.7471 0.99   1372  146 0.1797 0.2129      5.5752      5.7055|
|  6:  2.7471 -  2.5860 0.99   1372  159 0.1677 0.2740      5.4871      5.7631|
|  7:  2.5860 -  2.4571 0.98   1363  138 0.1679 0.2194      5.4328       5.639|
|  8:  2.4571 -  2.3505 0.98   1355  152 0.1765 0.2047      5.3671      5.5199|
|  9:  2.3505 -  2.2604 0.99   1350  154 0.1637 0.2533      5.2791      5.5088|
| 10:  2.2604 -  2.1826 0.99   1348  160 0.1626 0.2257      5.2461       5.514|
| 11:  2.1826 -  2.1145 0.97   1344  137 0.1565 0.2198      5.1712      5.3744|
| 12:  2.1145 -  2.0542 0.98   1334  146 0.1565 0.2352      5.1062      5.3335|
| 13:  2.0542 -  2.0003 0.67    900  113 0.1575 0.2062      5.0055      5.2155|
| 14:  2.0003 -  1.9516 0.16    224   18 0.1614 0.1707      4.9435      5.1207|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1022 -  4.6604  1479   167  0.93  10.61   0.97     0.94       9063.28|
|  2:  4.6604 -  3.7173  1420   158  0.94  10.43   1.02     0.99      12379.52|
|  3:  3.7173 -  3.2527  1381   145  0.89  16.29   1.04     1.05      17055.20|
|  4:  3.2527 -  2.9578  1388   166  0.87  19.69   1.02     0.98      16370.28|
|  5:  2.9578 -  2.7471  1372   146  0.84  22.48   1.02     1.00      14594.38|
|  6:  2.7471 -  2.5860  1372   159  0.84  22.96   1.00     0.97      13254.73|
|  7:  2.5860 -  2.4571  1363   138  0.84  22.56   1.01     0.95      11430.31|
|  8:  2.4571 -  2.3505  1355   152  0.83  23.20   1.01     0.98      10235.39|
|  9:  2.3505 -  2.2604  1350   154  0.85  22.09   1.02     0.96       8306.65|
| 10:  2.2604 -  2.1826  1348   160  0.85  21.56   1.00     0.93       7642.94|
| 11:  2.1826 -  2.1145  1344   137  0.85  22.06   1.01     0.96       7334.45|
| 12:  2.1145 -  2.0542  1334   146  0.84  22.54   1.01     0.99       6607.31|
| 13:  2.0542 -  2.0003   900   113  0.84  23.01   1.00     0.96       5387.90|
| 14:  2.0003 -  1.9516   224    18  0.83  22.81   1.00     0.97       4585.86|
|alpha:            min =        0.93 max =            1.05 mean =         0.98|
|beta:             min =     4585.86 max =        17055.20 mean =     10832.72|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           89.93 mean =        19.81|
|phase err.(test): min =        0.00 max =           88.91 mean =        18.81|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1491   r_free= 0.2016   ksol= 0.32   Bsol= 54.37   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.00,-0.38,-0.88,-0.00,-0.00,-0.00); trace/3= -0.76                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.402543                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.10 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1491   r_free= 0.2016   ksol= 0.32   Bsol= 54.37   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.00,-0.38,-0.88,-0.00,-0.00,-0.00); trace/3= -0.76                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.402543                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1022 -  4.6604 0.99   1479  167 0.1043 0.1434      5.4645      5.6845|
|  2:  4.6604 -  3.7173 0.99   1420  158 0.1034 0.1361       5.594      5.8901|
|  3:  3.7173 -  3.2527 0.99   1381  145 0.1421 0.2005      5.7256      5.9993|
|  4:  3.2527 -  2.9578 0.98   1388  166 0.1713 0.2105      5.6871      5.8937|
|  5:  2.9578 -  2.7471 0.99   1372  146 0.1795 0.2130      5.5748      5.7048|
|  6:  2.7471 -  2.5860 0.99   1372  159 0.1676 0.2726      5.4864       5.762|
|  7:  2.5860 -  2.4571 0.98   1363  138 0.1676 0.2199      5.4314      5.6387|
|  8:  2.4571 -  2.3505 0.98   1355  152 0.1761 0.2058      5.3672      5.5231|
|  9:  2.3505 -  2.2604 0.99   1350  154 0.1633 0.2531      5.2787      5.5081|
| 10:  2.2604 -  2.1826 0.99   1348  160 0.1626 0.2257      5.2454      5.5129|
| 11:  2.1826 -  2.1145 0.97   1344  137 0.1562 0.2196      5.1699      5.3739|
| 12:  2.1145 -  2.0542 0.98   1334  146 0.1563 0.2353      5.1067      5.3352|
| 13:  2.0542 -  2.0003 0.67    900  113 0.1574 0.2058      5.0052      5.2136|
| 14:  2.0003 -  1.9516 0.16    224   18 0.1616 0.1707      4.9422      5.1178|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1022 -  4.6604  1479   167  0.93  10.86   0.96     0.94       9324.61|
|  2:  4.6604 -  3.7173  1420   158  0.94  10.57   1.01     0.99      12657.91|
|  3:  3.7173 -  3.2527  1381   145  0.89  16.33   1.03     1.04      17204.90|
|  4:  3.2527 -  2.9578  1388   166  0.87  19.67   1.00     0.97      16342.67|
|  5:  2.9578 -  2.7471  1372   146  0.84  22.39   1.01     0.99      14537.20|
|  6:  2.7471 -  2.5860  1372   159  0.84  22.90   0.99     0.95      13220.05|
|  7:  2.5860 -  2.4571  1363   138  0.84  22.52   0.99     0.94      11416.76|
|  8:  2.4571 -  2.3505  1355   152  0.83  23.21   0.99     0.96      10255.56|
|  9:  2.3505 -  2.2604  1350   154  0.85  22.10   1.00     0.94       8327.78|
| 10:  2.2604 -  2.1826  1348   160  0.85  21.55   0.98     0.91       7647.37|
| 11:  2.1826 -  2.1145  1344   137  0.85  22.01   0.98     0.94       7321.16|
| 12:  2.1145 -  2.0542  1334   146  0.84  22.53   0.98     0.96       6609.70|
| 13:  2.0542 -  2.0003   900   113  0.84  22.99   0.97     0.94       5381.61|
| 14:  2.0003 -  1.9516   224    18  0.83  22.77   0.97     0.95       4561.72|
|alpha:            min =        0.91 max =            1.04 mean =         0.96|
|beta:             min =     4561.72 max =        17204.90 mean =     10880.47|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           89.83 mean =        19.83|
|phase err.(test): min =        0.00 max =           88.77 mean =        18.83|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.018)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.46    96.72   17.16    None  None   None       |
|    all(noH): 2823   0      0.46    96.72   17.16    None  None   None       |
|    Sol.    : 438    0      4.03    90.92   43.90    None  None   None       |
|    Mac.    : 2385   0      0.46    96.72   12.25    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:     0.458 -  10.084: 1254   |   5:    48.587 -  58.213:   95        |
|      1:    10.084 -  19.710:  902   |   6:    58.213 -  67.839:   58        |
|      2:    19.710 -  29.335:  226   |   7:    67.839 -  77.465:   37        |
|      3:    29.335 -  38.961:  107   |   8:    77.465 -  87.091:   16        |
|      4:    38.961 -  48.587:  121   |   9:    87.091 -  96.717:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 346         
Filter by distance & map next to the model:
   mapped sites are within: 0.694 - 5.627
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 345 from: 346
   mapped sites are within: 0.725 - 5.627

peak=    7.555 closest distance to " NH2 ARG A  66 " =    1.864
peak=    7.181 closest distance to " CG2 VAL A 230 " =    1.333
peak=    7.173 closest distance to " O   HOH Z  84 " =    1.221
peak=    6.597 closest distance to " O   HOH Z  37 " =    2.052
peak=    6.563 closest distance to " O   HOH Z 400 " =    1.136
peak=    6.547 closest distance to " CG2 VAL A 296 " =    1.354
peak=    6.255 closest distance to " CG  GLN A  77 " =    1.069
peak=    6.085 closest distance to " O   HOH Z 279 " =    1.383
peak=    5.794 closest distance to " O   HOH Z 138 " =    1.151
peak=    5.579 closest distance to " O   HOH Z 117 " =    1.462
peak=    5.574 closest distance to " O   HOH Z 111 " =    2.144
peak=    5.546 closest distance to " O   HOH Z 221 " =    1.959
peak=    5.368 closest distance to " O   HOH Z 209 " =    1.458
peak=    5.367 closest distance to " O   HOH Z 426 " =    1.309
peak=    5.321 closest distance to " O   HOH Z 291 " =    1.610
peak=    5.259 closest distance to " CG  LEU A   5 " =    1.440
peak=    5.242 closest distance to " CG  ARG A 138 " =    1.364
peak=    5.241 closest distance to " NH2BARG A 102 " =    1.142
peak=    5.194 closest distance to " O   HOH Z  61 " =    1.483
peak=    5.152 closest distance to " O   HOH Z 178 " =    1.276
peak=    5.000 closest distance to " O   HOH Z  11 " =    1.589
peak=    4.965 closest distance to " O   HOH Z 402 " =    1.787
peak=    4.941 closest distance to " O   HOH Z  49 " =    1.439
peak=    4.902 closest distance to " O   HOH Z 182 " =    1.741
peak=    4.863 closest distance to " O   HOH Z 134 " =    2.397
peak=    4.832 closest distance to " CB  SER A  62 " =    1.113
peak=    4.805 closest distance to " ND2 ASN A  74 " =    0.905
peak=    4.802 closest distance to " NH1BARG A 275 " =    1.117
peak=    4.800 closest distance to " O   HOH Z 431 " =    1.830
peak=    4.800 closest distance to " O   HOH Z 278 " =    1.291
peak=    4.759 closest distance to " NE2 HIS A 115 " =    0.885
peak=    4.748 closest distance to " OG ASER A 164 " =    1.256
peak=    4.725 closest distance to " O   HOH Z 411 " =    2.796
peak=    4.709 closest distance to " O   HOH Z 246 " =    1.656
peak=    4.697 closest distance to " NE2 GLN A  89 " =    1.132
peak=    4.632 closest distance to " CD2 LEU A   5 " =    1.308
peak=    4.614 closest distance to " CD1AILE A 234 " =    1.226
peak=    4.575 closest distance to " O   HOH Z  54 " =    1.467
peak=    4.571 closest distance to " CG  PRO A  54 " =    1.236
peak=    4.540 closest distance to " O   HOH Z 124 " =    1.764
peak=    4.540 closest distance to " O   HOH Z 277 " =    2.316
peak=    4.533 closest distance to " O   GLN A  55 " =    0.920
peak=    4.526 closest distance to " CB  SER A  62 " =    1.002
peak=    4.487 closest distance to " O   HOH Z  69 " =    1.588
peak=    4.483 closest distance to " CB  ARG A 275 " =    1.144
peak=    4.456 closest distance to " O   HOH Z 394 " =    1.967
peak=    4.456 closest distance to " CG1 VAL A 153 " =    1.247
peak=    4.447 closest distance to " O   HOH Z 136 " =    1.600
peak=    4.444 closest distance to " CB  PRO A 198 " =    1.048
peak=    4.436 closest distance to " CB  GLN A  58 " =    0.867
peak=    4.416 closest distance to " O   HOH Z 410 " =    1.210
peak=    4.401 closest distance to " CG1BVAL A 121 " =    1.395
peak=    4.391 closest distance to " O   HOH Z 103 " =    1.086
peak=    4.359 closest distance to " CB  SER A  26 " =    1.034
peak=    4.348 closest distance to " O   HOH Z 126 " =    2.141
peak=    4.337 closest distance to " O   PHE A  61 " =    0.965
peak=    4.337 closest distance to " N   GLN A  55 " =    0.882
peak=    4.333 closest distance to " O   HOH Z 352 " =    1.324
peak=    4.318 closest distance to " O   HOH Z 210 " =    1.612
peak=    4.314 closest distance to " CA  ALA A  21 " =    1.504
peak=    4.305 closest distance to " O   HOH Z 276 " =    1.591
peak=    4.302 closest distance to " O   HOH Z 105 " =    1.205
peak=    4.297 closest distance to " O   HOH Z 186 " =    1.809
peak=    4.275 closest distance to " O   HOH Z 131 " =    1.061
peak=    4.265 closest distance to " CA  ARG A  66 " =    1.341
peak=    4.177 closest distance to " O   HOH Z 132 " =    1.358
peak=    4.136 closest distance to " CB  ALA A 100 " =    1.588
peak=    4.130 closest distance to " O   HOH Z 270 " =    1.922
peak=    4.115 closest distance to " O   HOH Z  47 " =    1.971
peak=    4.108 closest distance to " O   HOH Z 174 " =    1.661
peak=    4.106 closest distance to " OD2 ASP A 286 " =    3.254
peak=    4.099 closest distance to " CB  VAL A 230 " =    1.312
peak=    4.097 closest distance to " O   HOH Z 215 " =    1.754
peak=    4.091 closest distance to " O   HOH Z 324 " =    1.546
peak=    4.054 closest distance to " O   HOH Z 261 " =    1.873
peak=    4.048 closest distance to " CB  ASN A 285 " =    0.859
peak=    4.024 closest distance to " O   HOH Z 358 " =    1.511
peak=    4.024 closest distance to " O   SER A  62 " =    1.057
peak=    4.021 closest distance to " O   HOH Z   5 " =    1.581
peak=    4.008 closest distance to " OG ASER A 134 " =    1.319
peak=    3.993 closest distance to " O   HOH Z 369 " =    1.990
peak=    3.992 closest distance to " O   HOH Z 374 " =    1.281
peak=    3.985 closest distance to " O   HOH Z  78 " =    1.462
peak=    3.978 closest distance to " CB  PHE A  61 " =    1.063
peak=    3.978 closest distance to " O   HOH Z 199 " =    1.255
peak=    3.975 closest distance to " O   HOH Z 368 " =    2.701
peak=    3.971 closest distance to " O   HOH Z  99 " =    2.611
peak=    3.964 closest distance to " CG AARG A 275 " =    1.131
peak=    3.962 closest distance to " O   HOH Z 183 " =    1.415
peak=    3.961 closest distance to " O   HOH Z  63 " =    2.173
peak=    3.947 closest distance to " CA  GLN A  55 " =    0.885
peak=    3.939 closest distance to " O   GLY A 211 " =    1.182
peak=    3.939 closest distance to " O   HOH Z 211 " =    1.508
peak=    3.932 closest distance to " O   HOH Z  92 " =    1.334
peak=    3.928 closest distance to " NH1 ARG A 138 " =    0.988
peak=    3.918 closest distance to " O   HOH Z 234 " =    3.563
peak=    3.915 closest distance to " O   HOH Z 426 " =    2.081
peak=    3.909 closest distance to " CA  GLY A 196 " =    1.069
peak=    3.903 closest distance to " O   HOH Z 108 " =    1.649
peak=    3.896 closest distance to " NZ  LYS A 117 " =    2.856
peak=    3.896 closest distance to " O   HOH Z 387 " =    2.413
peak=    3.887 closest distance to " O   HOH Z 331 " =    1.361
peak=    3.875 closest distance to " CB  TRP A 266 " =    1.098
peak=    3.874 closest distance to " O   HOH Z 102 " =    1.403
peak=    3.874 closest distance to " CD  LYS A 166 " =    1.720
peak=    3.866 closest distance to " O   HOH Z 404 " =    1.458
peak=    3.851 closest distance to " CG2 VAL A  67 " =    1.056
peak=    3.850 closest distance to " O   HOH Z  15 " =    2.222
peak=    3.848 closest distance to " CB  SER A  63 " =    1.232
peak=    3.845 closest distance to " O   HOH Z   4 " =    1.250
peak=    3.845 closest distance to " O   HOH Z 227 " =    2.054
peak=    3.842 closest distance to " O   HOH Z  47 " =    1.596
peak=    3.840 closest distance to " O   HOH Z 416 " =    1.579
peak=    3.832 closest distance to " CD1 TRP A 274 " =    1.172
peak=    3.831 closest distance to " CB  MET A  40 " =    0.784
peak=    3.828 closest distance to " O   HOH Z  48 " =    2.129
peak=    3.826 closest distance to " O   HOH Z 427 " =    3.605
peak=    3.812 closest distance to " CA  TYR A  30 " =    1.089
peak=    3.807 closest distance to " O   HOH Z 172 " =    2.125
peak=    3.802 closest distance to " O   HOH Z 112 " =    1.426
peak=    3.800 closest distance to " O   HOH Z 417 " =    1.349
peak=    3.796 closest distance to " O   GLY A  91 " =    1.242
peak=    3.795 closest distance to " CB  TYR A 169 " =    1.030
peak=    3.769 closest distance to " CB  ASN A 187 " =    1.227
peak=    3.766 closest distance to " O   HOH Z 330 " =    1.695
peak=    3.765 closest distance to " O   HOH Z 150 " =    3.171
peak=    3.754 closest distance to " O   HOH Z 256 " =    1.140
peak=    3.753 closest distance to " OE1 GLN A  11 " =    2.037
peak=    3.740 closest distance to " OE1 GLN A  58 " =    5.627
peak=    3.732 closest distance to " CA  LEU A 282 " =    1.054
peak=    3.727 closest distance to " O   HOH Z 422 " =    1.129
peak=    3.719 closest distance to " O   HOH Z 433 " =    2.252
peak=    3.713 closest distance to " O   HOH Z 423 " =    2.000
peak=    3.712 closest distance to " O   HOH Z 411 " =    1.559
peak=    3.709 closest distance to " O   HOH Z 133 " =    1.971
peak=    3.702 closest distance to " O   HOH Z 389 " =    1.853
peak=    3.695 closest distance to " NH1AARG A 190 " =    1.678
peak=    3.694 closest distance to " NE AARG A 275 " =    1.508
peak=    3.693 closest distance to " O   HOH Z 142 " =    1.636
peak=    3.689 closest distance to " O   HOH Z 379 " =    1.678
peak=    3.686 closest distance to " CB  ALA A  34 " =    1.085
peak=    3.684 closest distance to " CD ALYS A 290 " =    1.172
peak=    3.679 closest distance to " CE  LYS A 119 " =    1.550
peak=    3.678 closest distance to " CA  GLY A 267 " =    1.350
peak=    3.668 closest distance to " NH1AARG A 145 " =    1.084
peak=    3.667 closest distance to " O   HOH Z  97 " =    1.946
peak=    3.663 closest distance to " CD2 LEU A 228 " =    1.306
peak=    3.654 closest distance to " O   SER A 164 " =    1.284
peak=    3.653 closest distance to " O   HOH Z 240 " =    1.961
peak=    3.652 closest distance to " O   HOH Z 272 " =    1.182
peak=    3.635 closest distance to " O   HOH Z 272 " =    2.130
peak=    3.633 closest distance to " CB  GLN A 194 " =    0.856
peak=    3.633 closest distance to " CB  TRP A 179 " =    1.394
peak=    3.629 closest distance to " CA  GLU A 152 " =    0.925
peak=    3.626 closest distance to " OG  SER A  97 " =    3.392
peak=    3.620 closest distance to " O   HOH Z 128 " =    1.917
peak=    3.615 closest distance to " CE3 TRP A  85 " =    1.067
peak=    3.609 closest distance to " CD2 LEU A 255 " =    1.272
peak=    3.596 closest distance to " CA  LEU A   5 " =    0.940
peak=    3.593 closest distance to " O   HOH Z 243 " =    1.377
peak=    3.590 closest distance to " CD1 LEU A   5 " =    1.458
peak=    3.580 closest distance to " C   SER A  32 " =    1.085
peak=    3.580 closest distance to " N   TYR A  15 " =    1.064
peak=    3.579 closest distance to " O   HOH Z 287 " =    1.712
peak=    3.576 closest distance to " CB  GLN A  73 " =    1.059
peak=    3.575 closest distance to " O   HOH Z 374 " =    3.303
peak=    3.571 closest distance to " O   HOH Z  89 " =    3.870
peak=    3.561 closest distance to " O   HOH Z 205 " =    1.160
peak=    3.561 closest distance to " O   HOH Z  38 " =    1.574
peak=    3.560 closest distance to " CA  THR A 246 " =    1.216
peak=    3.554 closest distance to " O   HOH Z 364 " =    1.472
peak=    3.553 closest distance to " OD1 ASN A 217 " =    1.572
peak=    3.549 closest distance to " ND2 ASN A  45 " =    1.467
peak=    3.538 closest distance to " O   HOH Z 214 " =    1.313
peak=    3.538 closest distance to " O   HOH Z 109 " =    1.589
peak=    3.536 closest distance to " O   HOH Z 418 " =    1.715
peak=    3.535 closest distance to " O   HOH Z 154 " =    1.498
peak=    3.535 closest distance to " O   HOH Z 363 " =    1.318
peak=    3.532 closest distance to " CG1 ILE A  33 " =    1.336
peak=    3.530 closest distance to " CG  PRO A 198 " =    1.224
peak=    3.526 closest distance to " ND2 ASN A 284 " =    0.995
peak=    3.524 closest distance to " CD1 PHE A  61 " =    0.976
peak=    3.524 closest distance to " O   HOH Z  94 " =    2.467
peak=    3.523 closest distance to " CB  GLN A 183 " =    1.283
peak=    3.523 closest distance to " O   HOH Z 315 " =    2.005
peak=    3.520 closest distance to " CB  ALA A 256 " =    1.135
peak=    3.512 closest distance to " ND2 ASN A  45 " =    2.748
peak=    3.506 closest distance to " O   HOH Z 156 " =    3.229
peak=    3.502 closest distance to " O   HOH Z 281 " =    3.830
peak=    3.496 closest distance to " N   LYS A 166 " =    0.966
peak=    3.496 closest distance to " CE  MET A  93 " =    1.705
peak=    3.494 closest distance to " CB AVAL A  41 " =    1.348
peak=    3.487 closest distance to " CA  TYR A 116 " =    1.666
peak=    3.487 closest distance to " OD1 ASP A 238 " =    0.968
peak=    3.484 closest distance to " O   GLU A   2 " =    0.920
peak=    3.483 closest distance to " O   HOH Z 189 " =    2.555
peak=    3.483 closest distance to " CA  TRP A  85 " =    1.250
peak=    3.482 closest distance to " CB  ARG A  56 " =    1.083
peak=    3.476 closest distance to " CG2 THR A 251 " =    1.190
peak=    3.466 closest distance to " O   HOH Z  44 " =    1.873
peak=    3.464 closest distance to " O   HOH Z  10 " =    2.340
peak=    3.455 closest distance to " CB  ILE A 234 " =    0.774
peak=    3.455 closest distance to " O   HOH Z 164 " =    2.050
peak=    3.453 closest distance to " N   GLU A  53 " =    1.486
peak=    3.442 closest distance to " O   HOH Z 258 " =    1.924
peak=    3.442 closest distance to " CG2 THR A  31 " =    1.723
peak=    3.440 closest distance to " O   HOH Z 301 " =    1.314
peak=    3.439 closest distance to " O   HOH Z 217 " =    2.086
peak=    3.433 closest distance to " CB  ASN A 217 " =    1.049
peak=    3.432 closest distance to " O   HOH Z   4 " =    1.928
peak=    3.431 closest distance to " CD  LYS A 119 " =    1.156
peak=    3.426 closest distance to " O   HOH Z 118 " =    2.151
peak=    3.425 closest distance to " O   HOH Z  68 " =    1.717
peak=    3.424 closest distance to " OD2 ASP A 286 " =    1.229
peak=    3.423 closest distance to " NH2AARG A 145 " =    0.917
peak=    3.420 closest distance to " O   HOH Z  52 " =    1.441
peak=    3.415 closest distance to " CB  LEU A 143 " =    1.050
peak=    3.415 closest distance to " O   HOH Z   1 " =    2.625
peak=    3.404 closest distance to " O   HOH Z 130 " =    3.819
peak=    3.395 closest distance to " O   HOH Z 395 " =    1.381
peak=    3.381 closest distance to " O   HOH Z 232 " =    2.005
peak=    3.379 closest distance to " CA  ALA A 248 " =    1.220
peak=    3.376 closest distance to " OD2 ASP A  50 " =    1.199
peak=    3.375 closest distance to " CB  THR A  31 " =    1.520
peak=    3.371 closest distance to " CA  LEU A 101 " =    1.640
peak=    3.370 closest distance to " CB  ALA A 244 " =    1.059
peak=    3.364 closest distance to " O   HOH Z  19 " =    2.494
peak=    3.363 closest distance to " CD  ARG A 138 " =    1.161
peak=    3.362 closest distance to " O   HOH Z  39 " =    1.394
peak=    3.357 closest distance to " O   HOH Z 368 " =    1.361
peak=    3.355 closest distance to " O   HOH Z  87 " =    2.621
peak=    3.353 closest distance to " CB  MET A  47 " =    1.092
peak=    3.351 closest distance to " O   HOH Z  88 " =    3.669
peak=    3.347 closest distance to " NH1BARG A 145 " =    1.445
peak=    3.343 closest distance to " C   VAL A 265 " =    1.132
peak=    3.339 closest distance to " CA  VAL A  41 " =    0.767
peak=    3.338 closest distance to " O   HOH Z 126 " =    1.850
peak=    3.336 closest distance to " CA  ALA A 160 " =    1.017
peak=    3.336 closest distance to " N   SER A 271 " =    1.171
peak=    3.331 closest distance to " O   HOH Z 258 " =    3.128
peak=    3.330 closest distance to " CD  ARG A 269 " =    0.779
peak=    3.330 closest distance to " CG  PRO A 243 " =    1.292
peak=    3.328 closest distance to " O   HOH Z  87 " =    1.348
peak=    3.327 closest distance to " O   HOH Z  24 " =    1.348
peak=    3.326 closest distance to " CA  THR A 221 " =    1.015
peak=    3.320 closest distance to " O   HOH Z 425 " =    1.705
peak=    3.319 closest distance to " O   ALA A  10 " =    1.462
peak=    3.318 closest distance to " O   HOH Z 133 " =    1.476
peak=    3.316 closest distance to " CB  MET A 185 " =    1.353
peak=    3.311 closest distance to " CB  ALA A 114 " =    1.509
peak=    3.308 closest distance to " CB  ALA A 137 " =    1.249
peak=    3.307 closest distance to " CB  GLN A 223 " =    1.591
peak=    3.302 closest distance to " N   ASN A  39 " =    1.266
peak=    3.302 closest distance to " O   HOH Z 422 " =    2.612
peak=    3.291 closest distance to " CD  LYS A 289 " =    4.060
peak=    3.287 closest distance to " CD  PRO A  54 " =    1.151
peak=    3.282 closest distance to " CB  GLN A  88 " =    1.363
peak=    3.280 closest distance to " O   HOH Z 398 " =    1.517
peak=    3.280 closest distance to " O   HOH Z 175 " =    3.640
peak=    3.274 closest distance to " CD1 TRP A 266 " =    1.177
peak=    3.274 closest distance to " CB  LEU A 255 " =    1.168
peak=    3.273 closest distance to " CB  LEU A 281 " =    0.914
peak=    3.272 closest distance to " O   HOH Z 214 " =    2.092
peak=    3.271 closest distance to " O   THR A 251 " =    1.421
peak=    3.269 closest distance to " N   ALA A 100 " =    0.870
peak=    3.268 closest distance to " CG  GLN A  55 " =    1.675
peak=    3.268 closest distance to " N   TYR A 247 " =    1.347
peak=    3.266 closest distance to " CB  ARG A 275 " =    1.586
peak=    3.266 closest distance to " O   ASN A 301 " =    2.624
peak=    3.265 closest distance to " O   HOH Z 284 " =    2.733
peak=    3.256 closest distance to " OD1 ASN A  60 " =    1.736
peak=    3.252 closest distance to " O   HOH Z 124 " =    1.174
peak=    3.251 closest distance to " O   HOH Z  78 " =    2.129
peak=    3.248 closest distance to " CA  ALA A 100 " =    1.157
peak=    3.246 closest distance to " NH2 ARG A 156 " =    1.041
peak=    3.242 closest distance to " O   HOH Z 263 " =    1.547
peak=    3.236 closest distance to " O   HOH Z 152 " =    1.741
peak=    3.235 closest distance to " N   VAL A 121 " =    0.824
peak=    3.235 closest distance to " O   HOH Z 223 " =    2.189
peak=    3.234 closest distance to " O   HOH Z 163 " =    1.972
peak=    3.233 closest distance to " N   GLY A 111 " =    1.266
peak=    3.232 closest distance to " O   HOH Z 316 " =    2.716
peak=    3.231 closest distance to " CB  ASP A 253 " =    1.228
peak=    3.230 closest distance to " O   HOH Z 192 " =    1.610
peak=    3.228 closest distance to " N   GLU A   2 " =    1.486
peak=    3.225 closest distance to " OH  TYR A 247 " =    1.178
peak=    3.224 closest distance to " CB  GLU A 277 " =    0.825
peak=    3.218 closest distance to " CB  GLN A 278 " =    1.319
peak=    3.217 closest distance to " O   HOH Z 202 " =    1.330
peak=    3.216 closest distance to " NH2BARG A 145 " =    1.684
peak=    3.214 closest distance to " OG1 THR A 294 " =    1.568
peak=    3.214 closest distance to " O   ARG A 275 " =    0.803
peak=    3.212 closest distance to " CB  ASP A 107 " =    1.244
peak=    3.210 closest distance to " CD  ARG A  14 " =    1.403
peak=    3.210 closest distance to " CA  ALA A 295 " =    0.950
peak=    3.209 closest distance to " CE1 PHE A 208 " =    1.147
peak=    3.209 closest distance to " CD  ARG A  66 " =    1.228
peak=    3.209 closest distance to " CB  GLU A 152 " =    1.158
peak=    3.207 closest distance to " CA  ASP A 124 " =    0.725
peak=    3.206 closest distance to " O   HOH Z 155 " =    1.854
peak=    3.203 closest distance to " O   HOH Z 236 " =    1.317
peak=    3.200 closest distance to " O   HOH Z 167 " =    1.432
peak=    3.199 closest distance to " O   HOH Z 359 " =    2.187
peak=    3.199 closest distance to " NH1 ARG A  14 " =    1.152
peak=    3.198 closest distance to " O   HOH Z  43 " =    1.972
peak=    3.197 closest distance to " O   HOH Z 191 " =    1.537
peak=    3.187 closest distance to " O   HOH Z 118 " =    1.572
peak=    3.184 closest distance to " ND1 HIS A  81 " =    1.371
peak=    3.183 closest distance to " CD2 TYR A  68 " =    1.087
peak=    3.183 closest distance to " CA  GLU A 277 " =    0.959
peak=    3.182 closest distance to " CA  TYR A 214 " =    1.517
peak=    3.181 closest distance to " CB  ASP A 140 " =    0.740
peak=    3.177 closest distance to " CA  GLY A  80 " =    1.085
peak=    3.171 closest distance to " CB  LYS A  76 " =    1.141
peak=    3.170 closest distance to " CA  VAL A 126 " =    1.192
peak=    3.170 closest distance to " O   HOH Z 128 " =    1.250
peak=    3.169 closest distance to " NE2 GLN A  58 " =    2.521
peak=    3.168 closest distance to " O   HOH Z 200 " =    1.396
peak=    3.166 closest distance to " O   HOH Z 259 " =    1.890
peak=    3.162 closest distance to " O   HOH Z 149 " =    1.934
peak=    3.160 closest distance to " O   HOH Z  14 " =    1.828
peak=    3.154 closest distance to " O   GLY A  98 " =    1.840
peak=    3.152 closest distance to " O   HOH Z  99 " =    1.933
peak=    3.147 closest distance to " O   HOH Z 174 " =    1.730
peak=    3.141 closest distance to " CB  ILE A 263 " =    0.918
peak=    3.140 closest distance to " O   HOH Z 409 " =    3.555
peak=    3.138 closest distance to " CB  PRO A  54 " =    0.757
peak=    3.128 closest distance to " O   HOH Z 327 " =    3.127
peak=    3.123 closest distance to " O   HOH Z 368 " =    2.444
peak=    3.113 closest distance to " O   ASP A 124 " =    1.130
peak=    3.105 closest distance to " CA  ILE A  33 " =    1.493
peak=    3.104 closest distance to " N   GLY A  98 " =    0.940
peak=    3.103 closest distance to " O   HOH Z  85 " =    2.384
peak=    3.101 closest distance to " O   ALA A 165 " =    1.321
peak=    3.099 closest distance to " CA  ASN A 110 " =    1.223
peak=    3.093 closest distance to " NH1 ARG A  79 " =    2.070
peak=    3.089 closest distance to " CD  LYS A  76 " =    1.246
peak=    3.073 closest distance to " O   HOH Z 212 " =    2.861
peak=    3.073 closest distance to " CG  PRO A 213 " =    1.327
peak=    3.059 closest distance to " O   HOH Z 243 " =    1.850
peak=    3.051 closest distance to " CA  GLU A  46 " =    0.867
peak=    3.042 closest distance to " O   PHE A 155 " =    1.059
peak=    3.042 closest distance to " O   HOH Z 231 " =    1.933
peak=    3.024 closest distance to " O   HOH Z  66 " =    2.200
peak=    3.022 closest distance to " CD  LYS A 119 " =    1.969

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 231         
Filter by distance & map next to the model:
   mapped sites are within: 0.437 - 5.354
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 224 from: 231
   mapped sites are within: 0.706 - 5.354

peak=   -4.851 closest distance to " C   GLN A  55 " =    1.042
peak=   -4.760 closest distance to " O   HOH Z  52 " =    2.440
peak=   -4.575 closest distance to " CG2 VAL A 230 " =    0.895
peak=   -4.549 closest distance to " O   HOH Z 210 " =    0.760
peak=   -4.517 closest distance to " NH2 ARG A  66 " =    1.437
peak=   -4.462 closest distance to " O   HOH Z 151 " =    1.140
peak=   -4.290 closest distance to " N   PHE A  61 " =    0.963
peak=   -4.262 closest distance to " ND2 ASN A  74 " =    0.794
peak=   -4.252 closest distance to " CD2 PHE A  59 " =    2.440
peak=   -4.251 closest distance to " OG1 THR A  82 " =    2.167
peak=   -4.149 closest distance to " O   HOH Z 221 " =    1.006
peak=   -4.140 closest distance to " O   HOH Z 266 " =    4.377
peak=   -4.129 closest distance to " N   ARG A 275 " =    1.134
peak=   -4.125 closest distance to " O   VAL A 121 " =    1.042
peak=   -4.117 closest distance to " O   HOH Z 166 " =    1.627
peak=   -4.096 closest distance to " CB  GLN A  55 " =    1.570
peak=   -4.090 closest distance to " O   HOH Z 430 " =    1.411
peak=   -4.079 closest distance to " N   GLN A  58 " =    1.553
peak=   -4.072 closest distance to " OG  SER A  63 " =    1.399
peak=   -4.072 closest distance to " O   ALA A  34 " =    2.014
peak=   -4.059 closest distance to " O   GLY A 118 " =    2.224
peak=   -4.054 closest distance to " O   HOH Z 400 " =    0.821
peak=   -4.037 closest distance to " OG1 THR A   4 " =    1.444
peak=   -4.026 closest distance to " NE2 GLN A  88 " =    0.851
peak=   -4.023 closest distance to " O   HOH Z 137 " =    0.897
peak=   -4.003 closest distance to " OG ASER A 134 " =    1.116
peak=   -3.986 closest distance to " CG  GLN A  58 " =    1.320
peak=   -3.981 closest distance to " C   GLY A  91 " =    1.691
peak=   -3.967 closest distance to " OG  SER A  26 " =    1.601
peak=   -3.935 closest distance to " O   HOH Z 120 " =    1.012
peak=   -3.928 closest distance to " CB  ALA A 100 " =    2.171
peak=   -3.921 closest distance to " CA  SER A 164 " =    1.671
peak=   -3.907 closest distance to " O   HOH Z  71 " =    0.718
peak=   -3.895 closest distance to " CD  ARG A 138 " =    1.310
peak=   -3.877 closest distance to " O   HOH Z  19 " =    1.700
peak=   -3.874 closest distance to " O   HOH Z 117 " =    1.045
peak=   -3.868 closest distance to " O   HOH Z 231 " =    1.189
peak=   -3.855 closest distance to " CG  ARG A 138 " =    0.873
peak=   -3.827 closest distance to " CB  ALA A 227 " =    2.459
peak=   -3.820 closest distance to " NE2 GLN A  55 " =    2.497
peak=   -3.813 closest distance to " O   THR A  18 " =    1.464
peak=   -3.810 closest distance to " O   HOH Z  13 " =    1.097
peak=   -3.796 closest distance to " O   HOH Z 179 " =    2.281
peak=   -3.782 closest distance to " O   HOH Z 380 " =    3.997
peak=   -3.779 closest distance to " O   HOH Z  19 " =    1.564
peak=   -3.777 closest distance to " NH2AARG A 275 " =    5.245
peak=   -3.775 closest distance to " OD2 ASP A 162 " =    1.387
peak=   -3.767 closest distance to " CA  VAL A  67 " =    2.836
peak=   -3.763 closest distance to " CB  SER A 146 " =    2.237
peak=   -3.758 closest distance to " CD2 LEU A 237 " =    2.538
peak=   -3.757 closest distance to " CD  GLN A  77 " =    0.788
peak=   -3.744 closest distance to " ND2 ASN A 285 " =    2.530
peak=   -3.731 closest distance to " O   HOH Z 124 " =    1.307
peak=   -3.728 closest distance to " N   SER A 134 " =    1.234
peak=   -3.720 closest distance to " N   LEU A  25 " =    1.400
peak=   -3.702 closest distance to " O   HOH Z 166 " =    2.105
peak=   -3.693 closest distance to " CB  ALA A 291 " =    2.317
peak=   -3.689 closest distance to " OE2 GLU A   2 " =    1.193
peak=   -3.686 closest distance to " O   HOH Z 222 " =    1.319
peak=   -3.678 closest distance to " O   HOH Z 132 " =    0.921
peak=   -3.671 closest distance to " NH1 ARG A 195 " =    1.021
peak=   -3.664 closest distance to " O   HOH Z  87 " =    2.006
peak=   -3.660 closest distance to " CD2 HIS A 115 " =    0.967
peak=   -3.657 closest distance to " C   ASN A 187 " =    1.793
peak=   -3.636 closest distance to " O   HOH Z 273 " =    1.094
peak=   -3.628 closest distance to " CE  MET A  93 " =    1.170
peak=   -3.626 closest distance to " O   HOH Z 183 " =    1.218
peak=   -3.623 closest distance to " O   HOH Z 186 " =    1.225
peak=   -3.623 closest distance to " O   HOH Z 199 " =    1.435
peak=   -3.620 closest distance to " CA  GLY A  23 " =    2.352
peak=   -3.618 closest distance to " OD2 ASP A 171 " =    1.817
peak=   -3.607 closest distance to " CG  ASP A 231 " =    0.746
peak=   -3.606 closest distance to " N   ALA A 114 " =    1.091
peak=   -3.602 closest distance to " O   HOH Z 325 " =    1.028
peak=   -3.589 closest distance to " CB  GLN A  55 " =    1.166
peak=   -3.587 closest distance to " O   HOH Z 406 " =    1.206
peak=   -3.580 closest distance to " OG  SER A  97 " =    2.223
peak=   -3.571 closest distance to " O   HOH Z 421 " =    2.785
peak=   -3.566 closest distance to " O   HOH Z 414 " =    1.212
peak=   -3.557 closest distance to " O   GLY A  80 " =    2.276
peak=   -3.553 closest distance to " CD1 PHE A  59 " =    1.792
peak=   -3.552 closest distance to " O   HOH Z 198 " =    1.751
peak=   -3.540 closest distance to " O   HOH Z 112 " =    3.073
peak=   -3.530 closest distance to " O   PRO A  54 " =    1.433
peak=   -3.530 closest distance to " O   HOH Z  43 " =    2.215
peak=   -3.498 closest distance to " O   PHE A  61 " =    0.936
peak=   -3.487 closest distance to " O   HOH Z  37 " =    3.325
peak=   -3.487 closest distance to " NH1BARG A 190 " =    1.934
peak=   -3.485 closest distance to " CE2 TRP A  85 " =    1.113
peak=   -3.478 closest distance to " CA  GLY A 133 " =    1.845
peak=   -3.477 closest distance to " O   HOH Z  38 " =    0.907
peak=   -3.466 closest distance to " O   LEU A 167 " =    1.479
peak=   -3.463 closest distance to " O   HOH Z 111 " =    1.509
peak=   -3.457 closest distance to " C   MET A 113 " =    1.107
peak=   -3.447 closest distance to " CA  SER A 276 " =    1.265
peak=   -3.440 closest distance to " CB  PHE A 130 " =    1.251
peak=   -3.440 closest distance to " OD2 ASP A 298 " =    2.147
peak=   -3.438 closest distance to " CE3 TRP A 150 " =    2.236
peak=   -3.437 closest distance to " CB  SER A  62 " =    0.945
peak=   -3.436 closest distance to " N   THR A 235 " =    1.212
peak=   -3.435 closest distance to " O   HOH Z 184 " =    0.795
peak=   -3.434 closest distance to " O   ARG A  56 " =    1.220
peak=   -3.431 closest distance to " O   HOH Z 297 " =    3.060
peak=   -3.428 closest distance to " O   HOH Z 407 " =    0.788
peak=   -3.427 closest distance to " CG  MET A 105 " =    0.920
peak=   -3.427 closest distance to " O   HOH Z 118 " =    4.864
peak=   -3.419 closest distance to " NE2 GLN A  73 " =    1.364
peak=   -3.407 closest distance to " C   PRO A  54 " =    1.151
peak=   -3.396 closest distance to " CB  ALA A 161 " =    2.605
peak=   -3.392 closest distance to " N   THR A 220 " =    2.179
peak=   -3.390 closest distance to " CB  LEU A 167 " =    2.077
peak=   -3.378 closest distance to " CG AARG A 275 " =    2.294
peak=   -3.375 closest distance to " OD2 ASP A 132 " =    1.602
peak=   -3.375 closest distance to " O   HOH Z 105 " =    0.795
peak=   -3.374 closest distance to " NE  ARG A  66 " =    1.835
peak=   -3.374 closest distance to " C   LEU A 101 " =    0.965
peak=   -3.368 closest distance to " CE2 TRP A 274 " =    1.218
peak=   -3.367 closest distance to " N   ASP A 272 " =    1.075
peak=   -3.360 closest distance to " N   SER A   3 " =    1.285
peak=   -3.351 closest distance to " CD  ARG A 259 " =    1.870
peak=   -3.349 closest distance to " O   HOH Z 280 " =    1.424
peak=   -3.339 closest distance to " O   HOH Z  92 " =    1.028
peak=   -3.335 closest distance to " CA  ASP A 298 " =    1.081
peak=   -3.335 closest distance to " CA  ALA A 137 " =    2.668
peak=   -3.333 closest distance to " CB  SER A  63 " =    3.133
peak=   -3.329 closest distance to " CA  ASN A 110 " =    1.167
peak=   -3.326 closest distance to " O   HOH Z 292 " =    1.338
peak=   -3.325 closest distance to " CD  ARG A 139 " =    1.263
peak=   -3.325 closest distance to " O   ARG A 275 " =    1.016
peak=   -3.322 closest distance to " SG ACYS A 201 " =    1.802
peak=   -3.321 closest distance to " CD1 ILE A 151 " =    2.162
peak=   -3.314 closest distance to " CA  GLY A 203 " =    2.238
peak=   -3.313 closest distance to " NZ  LYS A 119 " =    1.010
peak=   -3.310 closest distance to " OD1 ASN A  39 " =    2.222
peak=   -3.308 closest distance to " OXT GLY A 302 " =    0.837
peak=   -3.308 closest distance to " CD2 LEU A 167 " =    1.808
peak=   -3.303 closest distance to " O   HOH Z 423 " =    1.087
peak=   -3.301 closest distance to " O   HOH Z 231 " =    1.630
peak=   -3.297 closest distance to " O   HOH Z  48 " =    0.707
peak=   -3.290 closest distance to " O   SER A 135 " =    2.049
peak=   -3.287 closest distance to " O   ASP A 253 " =    1.819
peak=   -3.284 closest distance to " O   MET A  47 " =    2.416
peak=   -3.283 closest distance to " O   HOH Z 315 " =    1.619
peak=   -3.280 closest distance to " O   HOH Z 274 " =    2.564
peak=   -3.279 closest distance to " OE1 GLN A 223 " =    2.289
peak=   -3.279 closest distance to " O   HOH Z 377 " =    1.646
peak=   -3.277 closest distance to " CD1 LEU A 101 " =    2.898
peak=   -3.276 closest distance to " OG  SER A  87 " =    1.448
peak=   -3.273 closest distance to " CB  ALA A  43 " =    2.495
peak=   -3.270 closest distance to " O   HOH Z 154 " =    1.849
peak=   -3.270 closest distance to " OXT GLY A 302 " =    3.409
peak=   -3.267 closest distance to " O   SER A 273 " =    1.484
peak=   -3.265 closest distance to " O   HOH Z 290 " =    0.938
peak=   -3.258 closest distance to " O   HOH Z  91 " =    2.034
peak=   -3.258 closest distance to " CG2 ILE A  49 " =    2.600
peak=   -3.257 closest distance to " CG  ARG A 269 " =    2.299
peak=   -3.253 closest distance to " CG  ASP A 286 " =    1.272
peak=   -3.252 closest distance to " O   ALA A   1 " =    2.094
peak=   -3.245 closest distance to " CD  LYS A 289 " =    2.392
peak=   -3.242 closest distance to " CA  MET A  93 " =    0.981
peak=   -3.240 closest distance to " O   HOH Z 269 " =    3.587
peak=   -3.239 closest distance to " O   HOH Z 396 " =    1.748
peak=   -3.237 closest distance to " OG  SER A 273 " =    2.219
peak=   -3.237 closest distance to " N   ALA A 244 " =    1.170
peak=   -3.236 closest distance to " O   HOH Z  60 " =    2.164
peak=   -3.236 closest distance to " O   HOH Z 145 " =    0.706
peak=   -3.235 closest distance to " O   SER A  32 " =    1.153
peak=   -3.234 closest distance to " O   HOH Z 246 " =    1.031
peak=   -3.233 closest distance to " O   SER A  62 " =    1.720
peak=   -3.228 closest distance to " OE1 GLU A 277 " =    2.145
peak=   -3.228 closest distance to " C   THR A 264 " =    1.378
peak=   -3.228 closest distance to " O   HOH Z 345 " =    2.749
peak=   -3.228 closest distance to " O   PRO A 198 " =    1.208
peak=   -3.223 closest distance to " CD  PRO A 163 " =    2.023
peak=   -3.223 closest distance to " NH1 ARG A 195 " =    2.667
peak=   -3.223 closest distance to " OD2 ASP A 286 " =    2.606
peak=   -3.220 closest distance to " CG  GLU A   2 " =    1.448
peak=   -3.210 closest distance to " O   HOH Z 417 " =    0.744
peak=   -3.204 closest distance to " O   HOH Z  94 " =    2.234
peak=   -3.201 closest distance to " O   HOH Z 329 " =    2.977
peak=   -3.200 closest distance to " O   HOH Z  23 " =    1.407
peak=   -3.200 closest distance to " O   ALA A 100 " =    2.282
peak=   -3.199 closest distance to " O   HOH Z 385 " =    4.144
peak=   -3.197 closest distance to " O   THR A  31 " =    1.940
peak=   -3.196 closest distance to " O   HOH Z  84 " =    0.887
peak=   -3.192 closest distance to " O   HOH Z 292 " =    4.456
peak=   -3.185 closest distance to " O   HOH Z  49 " =    0.837
peak=   -3.183 closest distance to " C   VAL A 265 " =    0.918
peak=   -3.177 closest distance to " CG1AVAL A  41 " =    2.304
peak=   -3.175 closest distance to " O   HOH Z 369 " =    2.239
peak=   -3.174 closest distance to " CG  ARG A 219 " =    2.397
peak=   -3.164 closest distance to " N   ALA A 226 " =    2.242
peak=   -3.162 closest distance to " O   HOH Z 138 " =    0.795
peak=   -3.162 closest distance to " O   HOH Z 105 " =    2.008
peak=   -3.160 closest distance to " O   HOH Z 252 " =    0.818
peak=   -3.157 closest distance to " O   LEU A 300 " =    2.608
peak=   -3.154 closest distance to " O   HOH Z 231 " =    1.217
peak=   -3.149 closest distance to " O   HOH Z 157 " =    3.535
peak=   -3.147 closest distance to " CD  GLN A  88 " =    0.873
peak=   -3.141 closest distance to " O   HOH Z 109 " =    0.942
peak=   -3.140 closest distance to " O   HOH Z  40 " =    3.494
peak=   -3.139 closest distance to " O   HOH Z 139 " =    4.164
peak=   -3.139 closest distance to " O   HOH Z 265 " =    2.134
peak=   -3.137 closest distance to " N   VAL A 268 " =    2.555
peak=   -3.137 closest distance to " O   HOH Z 388 " =    1.528
peak=   -3.136 closest distance to " O   HOH Z  79 " =    0.968
peak=   -3.134 closest distance to " CD2 PHE A  61 " =    2.114
peak=   -3.130 closest distance to " N   GLY A  75 " =    1.497
peak=   -3.127 closest distance to " O   HOH Z  69 " =    0.941
peak=   -3.127 closest distance to " ND2BASN A 224 " =    1.910
peak=   -3.126 closest distance to " O   HOH Z 393 " =    1.767
peak=   -3.112 closest distance to " CG1 ILE A 234 " =    1.585
peak=   -3.112 closest distance to " O   ASN A  60 " =    1.267
peak=   -3.111 closest distance to " CD1 ILE A  33 " =    1.868
peak=   -3.104 closest distance to " CB  PRO A 163 " =    2.659
peak=   -3.097 closest distance to " O   HOH Z 127 " =    2.442
peak=   -3.096 closest distance to " O   GLY A 211 " =    1.517
peak=   -3.089 closest distance to " CG  TYR A 169 " =    2.194
peak=   -3.089 closest distance to " OH  TYR A  68 " =    1.259
peak=   -3.086 closest distance to " OE2 GLU A  37 " =    2.532
peak=   -3.080 closest distance to " CD  LYS A 119 " =    0.888
peak=   -3.080 closest distance to " N   LEU A 282 " =    2.478
peak=   -3.073 closest distance to " O   HOH Z 219 " =    5.354
peak=   -3.068 closest distance to " O   HOH Z 427 " =    1.205

================= 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    :  0.5138 0.5101   6.313537e+00   6.305692e+00
   1_bss:  0.5073 0.5006   6.239530e+00   6.248042e+00
   1_xyz:  0.4628 0.4860   5.814192e+00   5.839318e+00
   1_adp:  0.4338 0.4790   6.153439e+00   6.223592e+00
   1_occ:  0.4337 0.4794   6.152726e+00   6.223923e+00
   2_bss:  0.4324 0.4738   6.154238e+00   6.223710e+00
   2_xyz:  0.3649 0.4406   6.127578e+00   6.235434e+00
   2_adp:  0.3470 0.4335   6.104213e+00   6.224565e+00
   2_occ:  0.3469 0.4336   6.104129e+00   6.224429e+00
   3_bss:  0.3456 0.4301   6.102722e+00   6.222209e+00
   3_xyz:  0.2916 0.3679   5.967650e+00   6.120762e+00
   3_adp:  0.2650 0.3438   5.904235e+00   6.078306e+00
   3_occ:  0.2648 0.3433   5.903384e+00   6.077291e+00
   4_bss:  0.2637 0.3414   5.900250e+00   6.076171e+00
   4_xyz:  0.2181 0.2852   5.728858e+00   5.929992e+00
   4_adp:  0.2038 0.2642   5.666325e+00   5.861897e+00
   4_occ:  0.2037 0.2637   5.665602e+00   5.860765e+00
   5_bss:  0.2035 0.2638   5.666676e+00   5.861602e+00
   5_xyz:  0.1601 0.2117   5.454354e+00   5.675709e+00
   5_adp:  0.1491 0.2009   5.400471e+00   5.624757e+00
   5_occ:  0.1489 0.2010   5.400390e+00   5.625110e+00
   5_bss:  0.1491 0.2016   5.402543e+00   5.626155e+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   7.129   9.285   7.173   0.000   0.000   0.000
   1_xyz:  0.300  20.000   7.129   9.285   7.173   0.000   0.000   0.000
   1_adp:  0.300  20.000   7.129   9.285   7.173   0.000   0.000   0.000
   1_occ:  0.300  20.000   7.129   9.285   7.173   0.000   0.000   0.000
   2_bss:  0.331  50.000   3.435   5.314   4.184   0.000   0.000   0.000
   2_xyz:  0.331  50.000   3.435   5.314   4.184   0.000   0.000   0.000
   2_adp:  0.331  50.000   3.435   5.314   4.184   0.000   0.000   0.000
   2_occ:  0.331  50.000   3.435   5.314   4.184   0.000   0.000   0.000
   3_bss:  0.323  50.000   1.602   2.707   2.142   0.000   0.000   0.000
   3_xyz:  0.323  50.000   1.602   2.707   2.142   0.000   0.000   0.000
   3_adp:  0.323  50.000   1.602   2.707   2.142   0.000   0.000   0.000
   3_occ:  0.323  50.000   1.602   2.707   2.142   0.000   0.000   0.000
   4_bss:  0.309  50.000   0.484   1.258   0.483   0.000   0.000   0.000
   4_xyz:  0.309  50.000   0.484   1.258   0.483   0.000   0.000   0.000
   4_adp:  0.309  50.000   0.484   1.258   0.483   0.000   0.000   0.000
   4_occ:  0.309  50.000   0.484   1.258   0.483   0.000   0.000   0.000
   5_bss:  0.317  54.383  -0.589   0.197  -0.516   0.000  -0.000  -0.000
   5_xyz:  0.317  54.383  -0.589   0.197  -0.516   0.000  -0.000  -0.000
   5_adp:  0.317  54.383  -0.589   0.197  -0.516   0.000  -0.000  -0.000
   5_occ:  0.317  54.383  -0.589   0.197  -0.516   0.000  -0.000  -0.000
   5_bss:  0.322  54.368  -1.004  -0.385  -0.880  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  67.724 0.2924  0.3508    86674.346
   1_bss:  67.964 0.2874  0.4206    84146.969
   1_xyz:  65.565 0.3170  0.4471    75621.558
   1_adp:  63.905 0.3385  0.5526    72759.039
   1_occ:  63.983 0.3374  0.5500    72920.405
   2_bss:  63.771 0.3400  0.5044    72532.825
   2_xyz:  54.229 0.4638  0.7138    60360.910
   2_adp:  51.248 0.5024  0.7817    56532.936
   2_occ:  51.249 0.5024  0.7816    56535.442
   3_bss:  50.957 0.5059  0.7329    55889.294
   3_xyz:  40.787 0.6316  0.8923    38407.583
   3_adp:  37.587 0.6697  0.9201    33492.677
   3_occ:  37.527 0.6704  0.9206    33381.088
   4_bss:  37.323 0.6726  0.8779    33044.829
   4_xyz:  29.816 0.7578  0.9528    21878.622
   4_adp:  26.754 0.7921  0.9660    18598.575
   4_occ:  26.738 0.7923  0.9659    18564.132
   5_bss:  26.737 0.7924  0.9319    18617.868
   5_xyz:  21.067 0.8503  0.9736    11889.708
   5_adp:  19.699 0.8641  0.9764    10814.235
   5_occ:  19.712 0.8641  0.9758    10831.344
   5_bss:  19.726 0.8640  0.9603    10879.088
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.3803e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.3803e+01
   1_xyz:   1.783  0.014  0.110 18.405  0.007  4.121   1.5916e-01
   1_adp:   1.783  0.014  0.110 18.405  0.007  4.121   1.5916e-01
   1_occ:   1.783  0.014  0.110 18.405  0.007  4.121   1.5916e-01
   2_bss:   1.783  0.014  0.110 18.405  0.007  4.121   1.5916e-01
   2_xyz:   1.535  0.012  0.103 18.028  0.006  4.112   1.5000e-01
   2_adp:   1.535  0.012  0.103 18.028  0.006  4.112   1.5000e-01
   2_occ:   1.535  0.012  0.103 18.028  0.006  4.112   1.5000e-01
   3_bss:   1.535  0.012  0.103 18.028  0.006  4.112   1.5000e-01
   3_xyz:   1.228  0.009  0.083 16.715  0.005  4.111   9.2046e-02
   3_adp:   1.228  0.009  0.083 16.715  0.005  4.111   9.2046e-02
   3_occ:   1.228  0.009  0.083 16.715  0.005  4.111   9.2046e-02
   4_bss:   1.228  0.009  0.083 16.715  0.005  4.111   9.2046e-02
   4_xyz:   1.064  0.007  0.072 15.820  0.004  4.128   7.1434e-02
   4_adp:   1.064  0.007  0.072 15.820  0.004  4.128   7.1434e-02
   4_occ:   1.064  0.007  0.072 15.820  0.004  4.128   7.1434e-02
   5_bss:   1.064  0.007  0.072 15.820  0.004  4.128   7.1434e-02
   5_xyz:   1.210  0.009  0.086 16.055  0.004  4.117   8.5312e-02
   5_adp:   1.210  0.009  0.086 16.055  0.004  4.117   8.5312e-02
   5_occ:   1.210  0.009  0.086 16.055  0.004  4.117   8.5312e-02
   5_bss:   1.210  0.009  0.086 16.055  0.004  4.117   8.5312e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.075   6.9702e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.075   6.9702e+00
   1_xyz:  15.408  0.179  0.480 87.593  0.049  2.045   1.0385e-01
   1_adp:  15.408  0.179  0.480 87.593  0.049  2.045   1.0385e-01
   1_occ:  15.408  0.179  0.480 87.593  0.049  2.045   1.0385e-01
   2_bss:  15.408  0.179  0.480 87.593  0.049  2.045   1.0385e-01
   2_xyz:   9.791  0.109  0.350 88.590  0.052  1.989   8.9471e-02
   2_adp:   9.791  0.109  0.350 88.590  0.052  1.989   8.9471e-02
   2_occ:   9.791  0.109  0.350 88.590  0.052  1.989   8.9471e-02
   3_bss:   9.791  0.109  0.350 88.590  0.052  1.989   8.9471e-02
   3_xyz:   7.171  0.050  0.280 86.265  0.057  2.224   7.9384e-02
   3_adp:   7.171  0.050  0.280 86.265  0.057  2.224   7.9384e-02
   3_occ:   7.171  0.050  0.280 86.265  0.057  2.224   7.9384e-02
   4_bss:   7.171  0.050  0.280 86.265  0.057  2.224   7.9384e-02
   4_xyz:   7.473  0.042  0.273 79.611  0.038  2.195   6.1500e-02
   4_adp:   7.473  0.042  0.273 79.611  0.038  2.195   6.1500e-02
   4_occ:   7.473  0.042  0.273 79.611  0.038  2.195   6.1500e-02
   5_bss:   7.473  0.042  0.273 79.611  0.038  2.195   6.1500e-02
   5_xyz:   7.721  0.062  0.485 83.058  0.048  2.203   5.9314e-02
   5_adp:   7.721  0.062  0.485 83.058  0.048  2.203   5.9314e-02
   5_occ:   7.721  0.062  0.485 83.058  0.048  2.203   5.9314e-02
   5_bss:   7.721  0.062  0.485 83.058  0.048  2.203   5.9314e-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: 120.88   0.00  18.19  84.16   0.00  16.55 120.88   0.00  27.08
   1_occ: 120.88   0.00  18.19  84.16   0.00  16.55 120.88   0.00  27.08
   2_bss: 120.88   0.00  18.19  84.16   0.00  16.55 120.88   0.00  27.08
   2_xyz: 120.88   0.00  18.19  84.16   0.00  16.55 120.88   0.00  27.08
   2_adp: 116.34   0.00  17.63  79.56   0.00  15.50 116.34   0.00  29.26
   2_occ: 116.34   0.00  17.63  79.56   0.00  15.50 116.34   0.00  29.26
   3_bss: 116.34   0.00  17.63  79.56   0.00  15.50 116.34   0.00  29.26
   3_xyz: 116.34   0.00  17.63  79.56   0.00  15.50 116.34   0.00  29.26
   3_adp: 111.62   0.00  18.06  86.91   0.00  14.31 111.62   1.52  38.48
   3_occ: 111.62   0.00  18.06  86.91   0.00  14.31 111.62   1.52  38.48
   4_bss: 111.62   0.00  18.06  86.91   0.00  14.31 111.62   1.52  38.48
   4_xyz: 111.62   0.00  18.06  86.91   0.00  14.31 111.62   1.52  38.48
   4_adp: 100.09   0.00  17.38  90.97   0.00  12.92 100.09   3.71  41.70
   4_occ: 100.09   0.00  17.38  90.97   0.00  12.92 100.09   3.71  41.70
   5_bss: 100.09   0.00  17.38  90.97   0.00  12.92 100.09   3.71  41.70
   5_xyz: 100.09   0.00  17.38  90.97   0.00  12.92 100.09   3.71  41.70
   5_adp:  96.73   0.47  17.17  96.73   0.47  12.26  90.94   4.04  43.91
   5_occ:  96.73   0.47  17.17  96.73   0.47  12.26  90.94   4.04  43.91
   5_bss:  96.72   0.46  17.16  96.72   0.46  12.25  90.92   4.03  43.90
------------------------------------------------------------------------
 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:    1.156    0.034    0.412
   1_adp:    1.156    0.034    0.412
   1_occ:    1.156    0.034    0.412
   2_bss:    1.156    0.034    0.412
   2_xyz:    1.893    0.040    0.649
   2_adp:    1.893    0.040    0.649
   2_occ:    1.893    0.040    0.649
   3_bss:    1.893    0.040    0.649
   3_xyz:    1.887    0.058    0.760
   3_adp:    1.887    0.058    0.760
   3_occ:    1.887    0.058    0.760
   4_bss:    1.887    0.058    0.760
   4_xyz:    1.928    0.071    0.873
   4_adp:    1.928    0.071    0.873
   4_occ:    1.928    0.071    0.873
   5_bss:    1.928    0.071    0.873
   5_xyz:    1.973    0.072    0.952
   5_adp:    1.973    0.072    0.952
   5_occ:    1.973    0.072    0.952
   5_bss:    1.973    0.072    0.952
------------------------------------------------------------------------

CPU time actual refinement: 367.80


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1188/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_1188/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1188/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1188/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1188/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 367.65 
  Macro-tasks:
    bulk solvent and scale       = 41.70  
    individual site refinement   = 163.70 
    weights calculation          = 33.31  
    collect and process          = 6.12   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 244.97 
  Micro-tasks:
    mask                            = 3.16   
    f_calc                          = 120.01 
    alpha_beta                      = 7.92   
    target                          = 1.11   
    gradients_wrt_atomic_parameters = 130.24 
    fmodel                         = 6.92   
    r_factors                      = 0.20   
    phase_errors                   = 9.40   
    foms                           = 0.26   
    TOTAL for micro-tasks          = 279.22 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.167 micro seconds
Total CPU time: 6.36 minutes
from_scatterers_fft:    619 calls, 119.71 s
gradients_fft:          563 calls, 116.98 s

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

# Date 2008-01-16 Time 03:25:40 PST -0800 (1200482740.76 s)
Start R-work = 0.5138, R-free = 0.5101 (no bulk solvent and anisotropic scale)
Final R-work = 0.1660, R-free = 0.2212 (no bulk solvent and anisotropic scale)

Start R-work = 0.5073, R-free = 0.5006
Final R-work = 0.1491, R-free = 0.2016