# Date 2008-01-16 Time 02:29:08 PST -0800 (1200479348.20 s)
#phil __OFF__

Command line arguments: "../854.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 8086
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 854

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.9525, 45.7567, 87.2539, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.31, per 1000 atoms: 1.17


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 45.7567, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1439 1.95397
Completeness in resolution range: 0.923966
Completeness with d_max=infinity: 0.921358

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1439
                             d_min =   1.9540

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 45.7567, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1439 1.95397
Completeness in resolution range: 0.923966
Completeness with d_max=infinity: 0.921358

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1444 -  4.1829 [2220/2247]  1998   222  10.0%
  bin  2:  4.1829 -  3.3317 [2151/2171]  1937   214   9.9%
  bin  3:  3.3317 -  2.9140 [2100/2119]  1890   210  10.0%
  bin  4:  2.9140 -  2.6491 [2082/2112]  1866   216  10.4%
  bin  5:  2.6491 -  2.4601 [2093/2112]  1893   200   9.6%
  bin  6:  2.4601 -  2.3156 [2073/2098]  1865   208  10.0%
  bin  7:  2.3156 -  2.2000 [2048/2076]  1837   211  10.3%
  bin  8:  2.2000 -  2.1045 [2055/2091]  1847   208  10.1%
  bin  9:  2.1045 -  2.0236 [2030/2072]  1837   193   9.5%
  bin 10:  2.0236 -  1.9540 [ 737/2103]   660    77  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_854/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.12 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.68 -     2.32: 28
        2.32 -     2.97: 1783
        2.97 -     3.61: 4588
        3.61 -     4.26: 9185
        4.26 -     4.90: 12779
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.695 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " N   ASN A 148 " - " O   HOH Z 138 "  1.794 3.120 x,y-1,z
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28358 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_854/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_854/model_refine_001.geo

CPU time processing inputs: 8.84


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.9525 45.75675 87.2539 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5018   r_free= 0.4946   ksol= 0.00   Bsol= 0.00   scale= 0.775    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.305609                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1444 -  4.6663 0.99   1440  160 0.4350 0.4230      6.6557       6.682|
|  2:  4.6663 -  3.7219 0.99   1391  154 0.4374 0.4006      6.8673      6.8039|
|  3:  3.7219 -  3.2567 0.99   1364  153 0.4628 0.4426      6.6967      6.6742|
|  4:  3.2567 -  2.9614 0.99   1353  153 0.4923 0.4904      6.5528      6.5112|
|  5:  2.9614 -  2.7505 0.99   1349  148 0.5348 0.5384      6.3796      6.4098|
|  6:  2.7505 -  2.5892 0.99   1344  146 0.5316 0.5369      6.2849       6.223|
|  7:  2.5892 -  2.4601 0.99   1343  148 0.5363 0.4965      6.2431      6.1753|
|  8:  2.4601 -  2.3534 0.98   1313  151 0.5436 0.5470       6.185      6.1815|
|  9:  2.3534 -  2.2631 0.98   1335  145 0.5341 0.5420      6.1334      6.2026|
| 10:  2.2631 -  2.1853 1.00   1318  157 0.5398 0.5272      6.0748      6.0602|
| 11:  2.1853 -  2.1171 0.98   1321  141 0.5136 0.5490      6.0358      6.0635|
| 12:  2.1171 -  2.0567 0.98   1297  142 0.5424 0.5684      5.9355      5.9449|
| 13:  2.0567 -  2.0027 0.88   1187  128 0.5624 0.5364      5.8878      5.8032|
| 14:  2.0027 -  1.9540 0.21    275   33 0.5526 0.4639      5.8816      5.8682|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1444 -  4.6663  1440   160  0.64  39.49   0.77     0.70      91895.58|
|  2:  4.6663 -  3.7219  1391   154  0.67  37.92   0.84     0.75     124279.83|
|  3:  3.7219 -  3.2567  1364   153  0.54  48.36   0.83     0.69     130605.86|
|  4:  3.2567 -  2.9614  1353   153  0.44  56.57   0.76     0.54     117401.76|
|  5:  2.9614 -  2.7505  1349   148  0.34  64.73   0.71     0.43      95073.55|
|  6:  2.7505 -  2.5892  1344   146  0.31  67.09   0.70     0.37      81653.98|
|  7:  2.5892 -  2.4601  1343   148  0.27  70.12   0.74     0.32      73069.33|
|  8:  2.4601 -  2.3534  1313   151  0.24  72.20   0.71     0.29      67011.81|
|  9:  2.3534 -  2.2631  1335   145  0.21  74.00   0.73     0.26      63041.56|
| 10:  2.2631 -  2.1853  1318   157  0.22  73.26   0.73     0.29      56392.76|
| 11:  2.1853 -  2.1171  1321   141  0.23  72.79   0.77     0.29      53645.46|
| 12:  2.1171 -  2.0567  1297   142  0.23  73.03   0.73     0.31      47419.09|
| 13:  2.0567 -  2.0027  1187   128  0.24  72.47   0.70     0.32      40599.52|
| 14:  2.0027 -  1.9540   275    33  0.33  65.81   0.73     0.36      30578.45|
|alpha:            min =        0.26 max =            0.75 mean =         0.43|
|beta:             min =    30578.45 max =       130605.86 mean =     80190.85|
|figures of merit: min =        0.00 max =            1.00 mean =         0.36|
|phase err.(work): min =        0.00 max =           89.99 mean =        62.90|
|phase err.(test): min =        0.00 max =           89.95 mean =        63.18|
|-----------------------------------------------------------------------------|

============================== 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 = 22.658016             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.885   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.842321              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.074   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       35 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      175 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      709 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1502 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2643 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3945 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5095 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6577 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7732 |
|-----------------------------------------------------------------------------|
|-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 |       53.617 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       2.292 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.778)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.778)------------------------------------------|
|    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 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5057   r_free= 0.4926   ksol= 0.00   Bsol= 0.00   scale= 0.747    |
|                                                                             |
| 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:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.306365                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4934   r_free= 0.4811   ksol= 0.37   Bsol= 20.00   scale= 0.961   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.74,9.00,8.18,0.00,0.00,0.00); trace/3= 7.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.300901                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 18.362549             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.878   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.798518              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 75.890   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4934      final r-factor (work) = 0.4277          |
| start r-factor (free) = 0.4811      final r-factor (free) = 0.4511          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 111.4466 = 18.36 * 0.50 * 6.2987 + 1.00 * 53.6165                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 57.5137 = 18.36 * 0.50 * 6.2475 + 1.00 * 0.1537                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4277      final r-factor (work) = 0.3908          |
| start r-factor (free) = 0.4511      final r-factor (free) = 0.4535          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.2507 = 1.80 * 1.00 * 6.2475 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.1707 = 1.80 * 1.00 * 6.1997 + 1.00 * 0.0205                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.778)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    85.41   15.45    None  None   None       |
|    all(noH): 2823   0      0.00    85.41   15.45    None  None   None       |
|    Sol.    : 438    0      0.00    85.41   23.30    None  None   None       |
|    Mac.    : 2385   0      0.00    80.67   14.01    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.541:  926   |   5:    42.705 -  51.246:   67        |
|      1:     8.541 -  17.082:  913   |   6:    51.246 -  59.788:   30        |
|      2:    17.082 -  25.623:  495   |   7:    59.788 -  68.329:    9        |
|      3:    25.623 -  34.164:  251   |   8:    68.329 -  76.870:    9        |
|      4:    34.164 -  42.705:  121   |   9:    76.870 -  85.411:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3908 r_free = 0.4535             target_work(ml) = 6.195         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3908 r_free = 0.4533             target_work(ml) = 6.195         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3908   r_free= 0.4533   ksol= 0.37   Bsol= 20.00   scale= 1.101   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.74,9.00,8.18,0.00,0.00,0.00); trace/3= 7.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.71 A                  |
| x-ray target function (ml) for work reflections: 6.194572                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3896   r_free= 0.4497   ksol= 0.36   Bsol= 50.00   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.84,5.23,4.73,0.00,0.00,0.00); trace/3= 4.60                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.71 A                  |
| x-ray target function (ml) for work reflections: 6.196242                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.586370             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.795  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.847050              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.195  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3896      final r-factor (work) = 0.3374          |
| start r-factor (free) = 0.4497      final r-factor (free) = 0.4188          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.2478 = 13.59 * 0.50 * 6.1965 + 1.00 * 0.1537                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.8216 = 13.59 * 0.50 * 6.1408 + 1.00 * 0.1063                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3374      final r-factor (work) = 0.3227          |
| start r-factor (free) = 0.4188      final r-factor (free) = 0.4071          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2221 = 0.85 * 1.00 * 6.1408 + 1.00 * 0.0206                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1657 = 0.85 * 1.00 * 6.0833 + 1.00 * 0.0128                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.778)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    80.79   14.83    None  None   None       |
|    all(noH): 2823   0      0.00    80.79   14.83    None  None   None       |
|    Sol.    : 438    0      0.00    80.79   26.31    None  None   None       |
|    Mac.    : 2385   0      0.00    72.28   12.72    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.079:  963   |   5:    40.397 -  48.476:   63        |
|      1:     8.079 -  16.159:  849   |   6:    48.476 -  56.555:   26        |
|      2:    16.159 -  24.238:  510   |   7:    56.555 -  64.635:   16        |
|      3:    24.238 -  32.317:  255   |   8:    64.635 -  72.714:    6        |
|      4:    32.317 -  40.397:  134   |   9:    72.714 -  80.793:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3227 r_free = 0.4071             target_work(ml) = 6.069         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3227 r_free = 0.4067             target_work(ml) = 6.068         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3227   r_free= 0.4067   ksol= 0.36   Bsol= 50.00   scale= 1.050   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.84,5.23,4.73,0.00,0.00,0.00); trace/3= 4.60                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.068416                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3227   r_free= 0.4056   ksol= 0.34   Bsol= 50.00   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.47,2.99,3.44,0.00,0.00,0.00); trace/3= 2.96                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.068854                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.529550              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.950  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.619393              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 151.327  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3227      final r-factor (work) = 0.2758          |
| start r-factor (free) = 0.4056      final r-factor (free) = 0.3482          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.9659 = 6.53 * 0.50 * 6.0830 + 1.00 * 0.1062                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.7188 = 6.53 * 0.50 * 6.0140 + 1.00 * 0.0844                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2758      final r-factor (work) = 0.2539          |
| start r-factor (free) = 0.3482      final r-factor (free) = 0.3439          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.7659 = 2.62 * 1.00 * 6.0140 + 1.00 * 0.0128                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.4799 = 2.62 * 1.00 * 5.9003 + 1.00 * 0.0247                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.778)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.25  17.07    None  None   None       |
|    all(noH): 2823   0      0.00    103.25  17.07    None  None   None       |
|    Sol.    : 438    0      0.00    103.25  37.14    None  None   None       |
|    Mac.    : 2385   0      0.00    88.49   13.38    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 -  10.325: 1254   |   5:    51.623 -  61.948:   78        |
|      1:    10.325 -  20.649:  707   |   6:    61.948 -  72.272:   39        |
|      2:    20.649 -  30.974:  374   |   7:    72.272 -  82.597:   15        |
|      3:    30.974 -  41.299:  225   |   8:    82.597 -  92.922:    5        |
|      4:    41.299 -  51.623:  124   |   9:    92.922 - 103.246:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2539 r_free = 0.3439             target_work(ml) = 5.891         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2536 r_free = 0.3438             target_work(ml) = 5.890         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2536   r_free= 0.3438   ksol= 0.34   Bsol= 50.00   scale= 1.045   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.47,2.99,3.44,0.00,0.00,0.00); trace/3= 2.96                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.890276                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2535   r_free= 0.3439   ksol= 0.32   Bsol= 53.31   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.81,1.85,2.94,0.00,0.00,0.00); trace/3= 2.20                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.890213                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.795694              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 96.151   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.772112              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 141.075  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2535      final r-factor (work) = 0.2136          |
| start r-factor (free) = 0.3439      final r-factor (free) = 0.2943          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.1791 = 5.80 * 0.50 * 5.8991 + 1.00 * 0.0844                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.9506 = 5.80 * 0.50 * 5.8246 + 1.00 * 0.0717                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2136      final r-factor (work) = 0.1967          |
| start r-factor (free) = 0.2943      final r-factor (free) = 0.2644          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5217 = 0.77 * 1.00 * 5.8246 + 1.00 * 0.0244                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.4169 = 0.77 * 1.00 * 5.7001 + 1.00 * 0.0158                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.778)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.83   16.03    None  None   None       |
|    all(noH): 2823   0      0.00    98.83   16.03    None  None   None       |
|    Sol.    : 438    0      1.60    98.83   40.69    None  None   None       |
|    Mac.    : 2385   0      0.00    97.87   11.50    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.883: 1393   |   5:    49.415 -  59.298:   95        |
|      1:     9.883 -  19.766:  714   |   6:    59.298 -  69.181:   46        |
|      2:    19.766 -  29.649:  245   |   7:    69.181 -  79.064:   14        |
|      3:    29.649 -  39.532:  167   |   8:    79.064 -  88.947:    8        |
|      4:    39.532 -  49.415:  137   |   9:    88.947 -  98.830:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1967 r_free = 0.2644             target_work(ml) = 5.647         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1963 r_free = 0.2640             target_work(ml) = 5.645         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1963   r_free= 0.2640   ksol= 0.32   Bsol= 53.31   scale= 1.034   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.81,1.85,2.94,0.00,0.00,0.00); trace/3= 2.20                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.645403                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1962   r_free= 0.2641   ksol= 0.33   Bsol= 60.79   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.13,0.76,2.47,0.00,0.00,0.00); trace/3= 1.46                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.646164                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.766558              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.747  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.673788              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 130.727  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1962      final r-factor (work) = 0.1607          |
| start r-factor (free) = 0.2641      final r-factor (free) = 0.2217          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.8076 = 3.77 * 0.50 * 5.7006 + 1.00 * 0.0717                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.5454 = 3.77 * 0.50 * 5.5652 + 1.00 * 0.0645                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1607      final r-factor (work) = 0.1519          |
| start r-factor (free) = 0.2217      final r-factor (free) = 0.2124          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7657 = 0.67 * 1.00 * 5.5652 + 1.00 * 0.0159                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7566 = 0.67 * 1.00 * 5.4554 + 1.00 * 0.0809                               |
|-----------------------------------------------------------------------------|
| number of iterations = 6       |    number of function evaluations = 13     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.778)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.23   15.65    None  None   None       |
|    all(noH): 2823   0      0.00    98.23   15.65    None  None   None       |
|    Sol.    : 438    0      2.81    97.88   41.04    None  None   None       |
|    Mac.    : 2385   0      0.00    98.23   10.99    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.823: 1485   |   5:    49.115 -  58.938:  110        |
|      1:     9.823 -  19.646:  660   |   6:    58.938 -  68.761:   41        |
|      2:    19.646 -  29.469:  212   |   7:    68.761 -  78.584:   19        |
|      3:    29.469 -  39.292:  161   |   8:    78.584 -  88.407:    8        |
|      4:    39.292 -  49.115:  123   |   9:    88.407 -  98.230:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1519 r_free = 0.2124             target_work(ml) = 5.429         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1518 r_free = 0.2123             target_work(ml) = 5.429         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1518   r_free= 0.2123   ksol= 0.33   Bsol= 60.79   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.13,0.76,2.47,0.00,0.00,0.00); trace/3= 1.46                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.428907                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1444 -  4.6663 0.99   1440  160 0.1062 0.1582      5.4865      5.7342|
|  2:  4.6663 -  3.7219 0.99   1391  154 0.1030 0.1417      5.6261      5.8878|
|  3:  3.7219 -  3.2567 0.99   1364  153 0.1398 0.1969      5.7129      5.9856|
|  4:  3.2567 -  2.9614 0.99   1353  153 0.1705 0.2159      5.7231      5.8741|
|  5:  2.9614 -  2.7505 0.99   1349  148 0.1813 0.2548      5.6185      5.9092|
|  6:  2.7505 -  2.5892 0.99   1344  146 0.1714 0.2611      5.4932      5.7235|
|  7:  2.5892 -  2.4601 0.99   1343  148 0.1750 0.2207      5.4519      5.6029|
|  8:  2.4601 -  2.3534 0.98   1313  151 0.1766 0.2454      5.4026      5.6336|
|  9:  2.3534 -  2.2631 0.98   1335  145 0.1703 0.2486      5.3339      5.5879|
| 10:  2.2631 -  2.1853 1.00   1318  157 0.1540 0.2251      5.2277      5.4326|
| 11:  2.1853 -  2.1171 0.98   1321  141 0.1565 0.2540      5.2228      5.6372|
| 12:  2.1171 -  2.0567 0.98   1297  142 0.1654 0.2472      5.1785      5.4098|
| 13:  2.0567 -  2.0027 0.88   1187  128 0.1722 0.2300      5.1119      5.2646|
| 14:  2.0027 -  1.9540 0.21    275   33 0.1547 0.2098      5.0079       5.224|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1444 -  4.6663  1440   160  0.92  11.71   0.97     0.95      10357.88|
|  2:  4.6663 -  3.7219  1391   154  0.93  11.05   1.04     1.03      13758.09|
|  3:  3.7219 -  3.2567  1364   153  0.90  16.07   1.06     1.06      17283.38|
|  4:  3.2567 -  2.9614  1353   153  0.86  20.75   1.03     0.99      18761.39|
|  5:  2.9614 -  2.7505  1349   148  0.84  22.97   1.02     0.98      16188.14|
|  6:  2.7505 -  2.5892  1344   146  0.82  24.28   1.00     0.94      13595.34|
|  7:  2.5892 -  2.4601  1343   148  0.84  23.02   1.01     0.96      12009.32|
|  8:  2.4601 -  2.3534  1313   151  0.82  24.26   1.00     0.94      10962.46|
|  9:  2.3534 -  2.2631  1335   145  0.83  23.33   1.00     0.93       9472.22|
| 10:  2.2631 -  2.1853  1318   157  0.84  22.84   1.03     0.97       8155.61|
| 11:  2.1853 -  2.1171  1321   141  0.83  23.38   1.03     0.95       8128.98|
| 12:  2.1171 -  2.0567  1297   142  0.83  23.93   1.02     0.99       7800.93|
| 13:  2.0567 -  2.0027  1187   128  0.82  25.10   1.01     0.96       6637.29|
| 14:  2.0027 -  1.9540   275    33  0.87  20.25   1.01     0.96       4900.25|
|alpha:            min =        0.93 max =            1.06 mean =         0.97|
|beta:             min =     4900.25 max =        18761.39 mean =     11748.18|
|figures of merit: min =        0.00 max =            1.00 mean =         0.85|
|phase err.(work): min =        0.00 max =           89.81 mean =        20.82|
|phase err.(test): min =        0.00 max =           89.10 mean =        19.82|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1519   r_free= 0.2115   ksol= 0.32   Bsol= 52.69   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.28,-0.80,1.08,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.425795                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1519   r_free= 0.2115   ksol= 0.32   Bsol= 52.69   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.28,-0.80,1.08,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.425795                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1444 -  4.6663 0.99   1440  160 0.1059 0.1514      5.4582      5.7086|
|  2:  4.6663 -  3.7219 0.99   1391  154 0.1030 0.1402      5.6168      5.8832|
|  3:  3.7219 -  3.2567 0.99   1364  153 0.1400 0.1971      5.7115      5.9813|
|  4:  3.2567 -  2.9614 0.99   1353  153 0.1711 0.2151      5.7227      5.8722|
|  5:  2.9614 -  2.7505 0.99   1349  148 0.1814 0.2549       5.618       5.911|
|  6:  2.7505 -  2.5892 0.99   1344  146 0.1716 0.2608      5.4929      5.7221|
|  7:  2.5892 -  2.4601 0.99   1343  148 0.1752 0.2208      5.4525      5.6034|
|  8:  2.4601 -  2.3534 0.98   1313  151 0.1764 0.2458      5.4024      5.6338|
|  9:  2.3534 -  2.2631 0.98   1335  145 0.1702 0.2485      5.3339      5.5868|
| 10:  2.2631 -  2.1853 1.00   1318  157 0.1541 0.2256      5.2282       5.435|
| 11:  2.1853 -  2.1171 0.98   1321  141 0.1564 0.2543       5.223      5.6389|
| 12:  2.1171 -  2.0567 0.98   1297  142 0.1655 0.2475      5.1791      5.4105|
| 13:  2.0567 -  2.0027 0.88   1187  128 0.1723 0.2296      5.1122       5.264|
| 14:  2.0027 -  1.9540 0.21    275   33 0.1549 0.2099       5.007      5.2227|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1444 -  4.6663  1440   160  0.92  11.12   0.97     0.95       9437.44|
|  2:  4.6663 -  3.7219  1391   154  0.93  10.80   1.04     1.02      13205.60|
|  3:  3.7219 -  3.2567  1364   153  0.90  15.98   1.05     1.05      17168.60|
|  4:  3.2567 -  2.9614  1353   153  0.86  20.69   1.03     0.99      18648.43|
|  5:  2.9614 -  2.7505  1349   148  0.84  22.94   1.01     0.97      16144.00|
|  6:  2.7505 -  2.5892  1344   146  0.82  24.27   0.99     0.93      13601.73|
|  7:  2.5892 -  2.4601  1343   148  0.84  23.01   1.00     0.95      12003.99|
|  8:  2.4601 -  2.3534  1313   151  0.82  24.25   0.99     0.93      10964.08|
|  9:  2.3534 -  2.2631  1335   145  0.83  23.34   0.99     0.92       9477.76|
| 10:  2.2631 -  2.1853  1318   157  0.84  22.87   1.01     0.96       8175.52|
| 11:  2.1853 -  2.1171  1321   141  0.83  23.41   1.02     0.94       8156.01|
| 12:  2.1171 -  2.0567  1297   142  0.83  23.96   1.00     0.98       7819.51|
| 13:  2.0567 -  2.0027  1187   128  0.82  25.10   0.99     0.95       6643.13|
| 14:  2.0027 -  1.9540   275    33  0.87  20.19   0.99     0.95       4884.34|
|alpha:            min =        0.92 max =            1.05 mean =         0.97|
|beta:             min =     4884.34 max =        18648.43 mean =     11614.13|
|figures of merit: min =        0.00 max =            1.00 mean =         0.85|
|phase err.(work): min =        0.00 max =           89.93 mean =        20.75|
|phase err.(test): min =        0.00 max =           88.77 mean =        19.75|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.778)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.21    99.44   16.87    None  None   None       |
|    all(noH): 2823   0      1.21    99.44   16.87    None  None   None       |
|    Sol.    : 438    0      4.02    99.09   42.25    None  None   None       |
|    Mac.    : 2385   0      1.21    99.44   12.20    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.211 -  11.034: 1485   |   5:    50.325 -  60.148:  110        |
|      1:    11.034 -  20.857:  660   |   6:    60.148 -  69.971:   41        |
|      2:    20.857 -  30.680:  212   |   7:    69.971 -  79.794:   19        |
|      3:    30.680 -  40.503:  161   |   8:    79.794 -  89.617:    8        |
|      4:    40.503 -  50.325:  123   |   9:    89.617 -  99.440:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 361         
Filter by distance & map next to the model:
   mapped sites are within: 0.286 - 5.679
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 348 from: 361
   mapped sites are within: 0.702 - 5.679

peak=    8.468 closest distance to " CB  VAL A 296 " =    1.560
peak=    7.379 closest distance to " O   HOH Z 390 " =    1.372
peak=    7.226 closest distance to " CB  VAL A 230 " =    1.490
peak=    6.836 closest distance to " O   HOH Z 268 " =    1.400
peak=    6.257 closest distance to " O   HOH Z 130 " =    2.416
peak=    6.247 closest distance to " CG  LEU A   5 " =    1.512
peak=    6.092 closest distance to " NH1 ARG A 138 " =    1.026
peak=    5.901 closest distance to " O   HOH Z  15 " =    1.191
peak=    5.885 closest distance to " CG  ARG A 138 " =    1.253
peak=    5.812 closest distance to " O   HOH Z 245 " =    1.142
peak=    5.624 closest distance to " O   HOH Z 415 " =    1.543
peak=    5.550 closest distance to " O   HOH Z 103 " =    0.791
peak=    5.380 closest distance to " O   HOH Z 139 " =    1.961
peak=    5.355 closest distance to " CD1AILE A 234 " =    1.153
peak=    5.350 closest distance to " CZ  PHE A  16 " =    1.014
peak=    5.248 closest distance to " O   HOH Z 381 " =    0.796
peak=    5.192 closest distance to " O   HOH Z 375 " =    1.369
peak=    5.176 closest distance to " O   HOH Z 360 " =    1.277
peak=    5.163 closest distance to " OD1 ASN A  69 " =    0.904
peak=    5.125 closest distance to " O   HOH Z  46 " =    1.475
peak=    5.105 closest distance to " O   HOH Z 350 " =    1.612
peak=    4.971 closest distance to " NE2 GLN A  11 " =    1.295
peak=    4.828 closest distance to " O   HOH Z 403 " =    1.513
peak=    4.826 closest distance to " O   HOH Z 385 " =    1.632
peak=    4.811 closest distance to " O   HOH Z 225 " =    1.906
peak=    4.751 closest distance to " O   PRO A 198 " =    1.421
peak=    4.733 closest distance to " NZ BLYS A 290 " =    1.178
peak=    4.712 closest distance to " CB  LYS A 290 " =    0.867
peak=    4.690 closest distance to " O   HOH Z 105 " =    1.206
peak=    4.665 closest distance to " O   HOH Z  65 " =    1.840
peak=    4.665 closest distance to " O   HOH Z  63 " =    1.702
peak=    4.650 closest distance to " CD  ARG A 138 " =    0.958
peak=    4.622 closest distance to " O   HOH Z 142 " =    2.056
peak=    4.619 closest distance to " O   HOH Z 417 " =    1.846
peak=    4.618 closest distance to " CB  PRO A  54 " =    1.127
peak=    4.596 closest distance to " O   HOH Z 416 " =    1.352
peak=    4.508 closest distance to " O   HOH Z 359 " =    1.339
peak=    4.506 closest distance to " O   GLN A  73 " =    0.883
peak=    4.497 closest distance to " O   ASN A 285 " =    0.746
peak=    4.476 closest distance to " O   HOH Z   7 " =    1.954
peak=    4.469 closest distance to " O   HOH Z 133 " =    1.678
peak=    4.440 closest distance to " OG  SER A 276 " =    0.865
peak=    4.428 closest distance to " O   HOH Z 117 " =    0.870
peak=    4.420 closest distance to " O   HOH Z 111 " =    1.557
peak=    4.401 closest distance to " CB  VAL A 230 " =    1.260
peak=    4.388 closest distance to " O   HOH Z 232 " =    2.169
peak=    4.368 closest distance to " O   HOH Z 124 " =    1.464
peak=    4.347 closest distance to " CG2 ILE A 120 " =    0.898
peak=    4.335 closest distance to " ND2 ASN A 249 " =    0.807
peak=    4.332 closest distance to " O   HOH Z  11 " =    2.495
peak=    4.278 closest distance to " NE1 TRP A 266 " =    1.882
peak=    4.260 closest distance to " O   HOH Z  57 " =    1.528
peak=    4.252 closest distance to " CG  PRO A 243 " =    1.138
peak=    4.238 closest distance to " CG2 THR A 221 " =    1.172
peak=    4.215 closest distance to " O   HOH Z 410 " =    1.767
peak=    4.210 closest distance to " CG  PRO A 198 " =    1.375
peak=    4.206 closest distance to " O   HOH Z 255 " =    1.017
peak=    4.201 closest distance to " O   HOH Z  43 " =    1.446
peak=    4.198 closest distance to " O   HOH Z  59 " =    1.895
peak=    4.197 closest distance to " O   HOH Z 427 " =    2.067
peak=    4.196 closest distance to " O   HOH Z   9 " =    2.205
peak=    4.174 closest distance to " O   HOH Z 293 " =    1.429
peak=    4.164 closest distance to " O   HOH Z 418 " =    1.176
peak=    4.164 closest distance to " O   HOH Z  69 " =    2.001
peak=    4.153 closest distance to " O   HOH Z 181 " =    2.446
peak=    4.149 closest distance to " O   HOH Z 212 " =    1.660
peak=    4.145 closest distance to " O   HOH Z  57 " =    2.271
peak=    4.142 closest distance to " O   HOH Z 361 " =    1.897
peak=    4.140 closest distance to " CB  ARG A 275 " =    1.200
peak=    4.094 closest distance to " O   HOH Z 167 " =    1.322
peak=    4.093 closest distance to " O   HOH Z 127 " =    1.317
peak=    4.069 closest distance to " ND2 ASN A 284 " =    0.801
peak=    4.067 closest distance to " CB  SER A 216 " =    1.117
peak=    4.066 closest distance to " O   HOH Z 374 " =    1.202
peak=    4.057 closest distance to " O   HOH Z 218 " =    2.240
peak=    4.050 closest distance to " O   HOH Z 411 " =    2.840
peak=    4.048 closest distance to " OD1 ASP A  50 " =    0.815
peak=    4.046 closest distance to " CB  SER A 210 " =    1.122
peak=    4.040 closest distance to " C   VAL A 153 " =    1.079
peak=    4.029 closest distance to " O   HOH Z  97 " =    1.564
peak=    4.027 closest distance to " CD2 LEU A 228 " =    1.541
peak=    4.027 closest distance to " O   HOH Z 427 " =    1.134
peak=    4.022 closest distance to " O   HOH Z  66 " =    1.223
peak=    4.007 closest distance to " N   CYS A 260 " =    1.251
peak=    3.989 closest distance to " CD1 LEU A   5 " =    1.225
peak=    3.987 closest distance to " O   HOH Z 158 " =    2.454
peak=    3.962 closest distance to " O   HOH Z  24 " =    2.005
peak=    3.946 closest distance to " O   HOH Z 222 " =    1.767
peak=    3.928 closest distance to " O   HOH Z 154 " =    1.860
peak=    3.924 closest distance to " O   HOH Z 238 " =    1.605
peak=    3.913 closest distance to " O   HOH Z  77 " =    1.308
peak=    3.902 closest distance to " N   GLN A 278 " =    1.037
peak=    3.898 closest distance to " O   HOH Z 414 " =    1.866
peak=    3.898 closest distance to " CB  SER A  63 " =    1.382
peak=    3.876 closest distance to " CE3 TRP A 274 " =    1.447
peak=    3.875 closest distance to " CA  ILE A 234 " =    1.190
peak=    3.864 closest distance to " O   VAL A  72 " =    0.880
peak=    3.862 closest distance to " CB  ASN A 187 " =    1.025
peak=    3.841 closest distance to " O   HOH Z  53 " =    2.173
peak=    3.841 closest distance to " CG2 THR A 178 " =    1.429
peak=    3.835 closest distance to " N   ASN A 224 " =    1.860
peak=    3.833 closest distance to " NH2 ARG A 269 " =    0.903
peak=    3.833 closest distance to " CG2 THR A 279 " =    1.082
peak=    3.815 closest distance to " O   HOH Z  51 " =    2.102
peak=    3.811 closest distance to " CB  ASN A  39 " =    0.852
peak=    3.785 closest distance to " CB  GLN A  73 " =    0.874
peak=    3.784 closest distance to " O   HOH Z 233 " =    1.502
peak=    3.781 closest distance to " CD2 LEU A 297 " =    0.810
peak=    3.778 closest distance to " CB  VAL A 202 " =    1.588
peak=    3.756 closest distance to " CE  MET A  93 " =    1.561
peak=    3.749 closest distance to " CB  SER A  62 " =    1.158
peak=    3.749 closest distance to " O   HOH Z 287 " =    1.597
peak=    3.743 closest distance to " O   HOH Z 424 " =    1.583
peak=    3.726 closest distance to " O   HOH Z 357 " =    1.421
peak=    3.717 closest distance to " NE2 GLN A  58 " =    5.679
peak=    3.715 closest distance to " CG  LYS A  76 " =    1.686
peak=    3.707 closest distance to " OE1 GLN A 240 " =    1.879
peak=    3.707 closest distance to " O   HOH Z 371 " =    2.081
peak=    3.706 closest distance to " O   HOH Z 119 " =    1.556
peak=    3.701 closest distance to " O   HOH Z 316 " =    3.119
peak=    3.690 closest distance to " O   HOH Z 303 " =    2.011
peak=    3.686 closest distance to " CG  PRO A  54 " =    1.464
peak=    3.686 closest distance to " CG  LEU A 228 " =    1.229
peak=    3.685 closest distance to " O   HOH Z 258 " =    1.156
peak=    3.680 closest distance to " O   HOH Z  39 " =    1.486
peak=    3.671 closest distance to " O   HOH Z 133 " =    2.742
peak=    3.663 closest distance to " O   HOH Z 239 " =    1.704
peak=    3.659 closest distance to " O   HOH Z 258 " =    2.153
peak=    3.654 closest distance to " O   HOH Z  56 " =    2.011
peak=    3.652 closest distance to " CZ  PHE A 218 " =    1.179
peak=    3.643 closest distance to " N   SER A 210 " =    0.868
peak=    3.642 closest distance to " N   TYR A  15 " =    1.144
peak=    3.640 closest distance to " CB  SER A   3 " =    1.681
peak=    3.621 closest distance to " CB  ASN A 148 " =    1.364
peak=    3.620 closest distance to " CB  ASP A 124 " =    0.946
peak=    3.620 closest distance to " CG  LEU A 167 " =    1.407
peak=    3.619 closest distance to " OD1 ASN A  45 " =    1.457
peak=    3.618 closest distance to " O   HOH Z 248 " =    2.138
peak=    3.616 closest distance to " OE1 GLU A   2 " =    1.786
peak=    3.614 closest distance to " O   HOH Z  27 " =    0.904
peak=    3.609 closest distance to " O   HOH Z 422 " =    0.918
peak=    3.606 closest distance to " O   HOH Z 251 " =    1.843
peak=    3.605 closest distance to " CA  LEU A 222 " =    1.172
peak=    3.603 closest distance to " CD BLYS A 290 " =    0.981
peak=    3.601 closest distance to " CB  ASN A  60 " =    0.745
peak=    3.601 closest distance to " CZ AARG A 102 " =    2.064
peak=    3.600 closest distance to " CG1AVAL A  72 " =    1.562
peak=    3.592 closest distance to " O   HOH Z 353 " =    2.270
peak=    3.587 closest distance to " O   HOH Z 153 " =    3.508
peak=    3.579 closest distance to " CA  ARG A 195 " =    1.347
peak=    3.579 closest distance to " CZ3 TRP A 123 " =    1.579
peak=    3.577 closest distance to " O   HOH Z  30 " =    1.328
peak=    3.576 closest distance to " CA  SER A  12 " =    1.657
peak=    3.571 closest distance to " O   GLY A 302 " =    1.746
peak=    3.544 closest distance to " O   HOH Z 197 " =    2.095
peak=    3.536 closest distance to " O   HOH Z 110 " =    1.615
peak=    3.529 closest distance to " ND2 ASN A 110 " =    1.761
peak=    3.527 closest distance to " CG  LEU A   5 " =    1.128
peak=    3.526 closest distance to " O   HOH Z 325 " =    1.936
peak=    3.526 closest distance to " NH1AARG A 145 " =    0.968
peak=    3.525 closest distance to " O   HOH Z  68 " =    2.058
peak=    3.522 closest distance to " O   HOH Z 172 " =    1.795
peak=    3.521 closest distance to " CB  TRP A 179 " =    1.425
peak=    3.519 closest distance to " CB  TRP A 266 " =    0.908
peak=    3.511 closest distance to " CB  SER A 276 " =    1.143
peak=    3.509 closest distance to " O   HOH Z 321 " =    1.138
peak=    3.505 closest distance to " CG2 ILE A  20 " =    1.502
peak=    3.503 closest distance to " CB  ALA A 114 " =    1.135
peak=    3.502 closest distance to " CD  ARG A  66 " =    2.259
peak=    3.497 closest distance to " O   HOH Z 389 " =    1.511
peak=    3.490 closest distance to " OG BSER A 210 " =    1.215
peak=    3.488 closest distance to " O   HOH Z  92 " =    1.341
peak=    3.486 closest distance to " O   HOH Z 272 " =    1.741
peak=    3.485 closest distance to " O   HOH Z 196 " =    1.132
peak=    3.481 closest distance to " CB  MET A  47 " =    1.187
peak=    3.477 closest distance to " CB  ALA A  10 " =    1.238
peak=    3.477 closest distance to " O   HOH Z 298 " =    2.080
peak=    3.467 closest distance to " O   HOH Z 244 " =    1.714
peak=    3.461 closest distance to " CA  ALA A 295 " =    0.931
peak=    3.461 closest distance to " O   ILE A  20 " =    1.826
peak=    3.456 closest distance to " O   HOH Z 120 " =    0.702
peak=    3.448 closest distance to " CA  GLY A 136 " =    1.142
peak=    3.447 closest distance to " ND1 HIS A  81 " =    1.822
peak=    3.441 closest distance to " O   HOH Z 201 " =    1.865
peak=    3.440 closest distance to " NH1 ARG A  56 " =    1.103
peak=    3.436 closest distance to " O   HOH Z 358 " =    1.521
peak=    3.434 closest distance to " CB  GLN A 183 " =    1.117
peak=    3.432 closest distance to " CG2 THR A 294 " =    1.069
peak=    3.431 closest distance to " O   ASN A 142 " =    1.241
peak=    3.431 closest distance to " CB  ARG A 138 " =    1.067
peak=    3.429 closest distance to " O   HOH Z  57 " =    2.121
peak=    3.425 closest distance to " CB  GLU A 277 " =    0.969
peak=    3.422 closest distance to " CB  ALA A 244 " =    0.803
peak=    3.421 closest distance to " CA  SER A  87 " =    0.950
peak=    3.420 closest distance to " O   HOH Z 146 " =    1.625
peak=    3.418 closest distance to " O   HOH Z  61 " =    1.150
peak=    3.412 closest distance to " O   HOH Z 279 " =    2.645
peak=    3.410 closest distance to " CA  SER A 271 " =    0.947
peak=    3.407 closest distance to " CA  MET A  93 " =    1.388
peak=    3.407 closest distance to " CG  ARG A 159 " =    0.789
peak=    3.407 closest distance to " O   HOH Z 368 " =    1.820
peak=    3.404 closest distance to " O   HOH Z 260 " =    2.369
peak=    3.398 closest distance to " CA  ALA A 299 " =    0.872
peak=    3.397 closest distance to " N   SER A  97 " =    0.887
peak=    3.392 closest distance to " CG2 THR A 251 " =    1.700
peak=    3.385 closest distance to " CG  GLN A  11 " =    2.076
peak=    3.384 closest distance to " O   HOH Z 178 " =    1.222
peak=    3.383 closest distance to " O   HOH Z 364 " =    1.364
peak=    3.378 closest distance to " CZ3 TRP A 266 " =    1.148
peak=    3.376 closest distance to " CB  ASP A  50 " =    1.014
peak=    3.376 closest distance to " CG2 ILE A 234 " =    0.897
peak=    3.373 closest distance to " O   HOH Z 286 " =    1.575
peak=    3.369 closest distance to " OE1 GLU A 277 " =    0.889
peak=    3.360 closest distance to " O   HOH Z 246 " =    0.859
peak=    3.357 closest distance to " CB  GLU A 152 " =    1.264
peak=    3.355 closest distance to " O   HOH Z  88 " =    3.865
peak=    3.354 closest distance to " CA  LEU A 282 " =    1.003
peak=    3.351 closest distance to " O   HOH Z 400 " =    0.745
peak=    3.349 closest distance to " N   LYS A 290 " =    1.212
peak=    3.347 closest distance to " CB  ALA A  43 " =    1.033
peak=    3.346 closest distance to " O   HOH Z 128 " =    2.043
peak=    3.343 closest distance to " OD1 ASP A 200 " =    1.741
peak=    3.331 closest distance to " O   HOH Z 148 " =    1.700
peak=    3.329 closest distance to " O   HOH Z 371 " =    2.997
peak=    3.329 closest distance to " CG  GLN A 278 " =    4.014
peak=    3.321 closest distance to " CD2 LEU A 143 " =    1.459
peak=    3.321 closest distance to " N   ARG A 156 " =    1.336
peak=    3.320 closest distance to " N   ALA A 165 " =    1.525
peak=    3.320 closest distance to " O   HOH Z  49 " =    2.810
peak=    3.319 closest distance to " OD2 ASP A 286 " =    2.608
peak=    3.317 closest distance to " O   HOH Z 115 " =    1.751
peak=    3.315 closest distance to " O   HOH Z 368 " =    3.045
peak=    3.314 closest distance to " CD2 LEU A 167 " =    1.248
peak=    3.310 closest distance to " CA  ASN A 284 " =    0.860
peak=    3.304 closest distance to " CB  GLU A 128 " =    1.076
peak=    3.301 closest distance to " N   PHE A 130 " =    1.316
peak=    3.301 closest distance to " O   HOH Z 340 " =    2.025
peak=    3.301 closest distance to " O   HOH Z 389 " =    1.358
peak=    3.299 closest distance to " CB  LEU A 300 " =    0.997
peak=    3.297 closest distance to " O   HOH Z 330 " =    0.875
peak=    3.297 closest distance to " N   GLY A 302 " =    1.047
peak=    3.296 closest distance to " N   GLN A  73 " =    1.170
peak=    3.296 closest distance to " CB  THR A  52 " =    0.979
peak=    3.295 closest distance to " CG1 ILE A 263 " =    1.360
peak=    3.293 closest distance to " CG2 ILE A 239 " =    1.823
peak=    3.287 closest distance to " O   HOH Z  76 " =    1.380
peak=    3.287 closest distance to " O   HOH Z 236 " =    2.099
peak=    3.284 closest distance to " O   HOH Z  88 " =    3.337
peak=    3.284 closest distance to " O   HOH Z 363 " =    0.918
peak=    3.282 closest distance to " O   HOH Z 425 " =    2.244
peak=    3.281 closest distance to " O   HOH Z  26 " =    1.809
peak=    3.280 closest distance to " CB  GLN A 223 " =    1.601
peak=    3.276 closest distance to " OD1 ASP A 298 " =    2.331
peak=    3.274 closest distance to " NE AARG A 275 " =    1.820
peak=    3.272 closest distance to " N   GLN A  11 " =    1.350
peak=    3.272 closest distance to " CB  ALA A 233 " =    1.276
peak=    3.271 closest distance to " CB  ALA A 248 " =    1.499
peak=    3.271 closest distance to " O   HOH Z 214 " =    2.012
peak=    3.270 closest distance to " CE1 TYR A  15 " =    1.265
peak=    3.267 closest distance to " CB  THR A  31 " =    1.830
peak=    3.264 closest distance to " O   HOH Z 280 " =    2.065
peak=    3.264 closest distance to " O   HOH Z  52 " =    1.049
peak=    3.262 closest distance to " OD1 ASN A 249 " =    1.135
peak=    3.260 closest distance to " N   LEU A 297 " =    1.025
peak=    3.259 closest distance to " NE BARG A 275 " =    1.046
peak=    3.259 closest distance to " C   GLY A 111 " =    1.663
peak=    3.256 closest distance to " CG  GLU A   2 " =    1.060
peak=    3.256 closest distance to " CD1 LEU A 228 " =    1.669
peak=    3.254 closest distance to " O   HOH Z  94 " =    2.267
peak=    3.253 closest distance to " O   HOH Z  69 " =    0.975
peak=    3.252 closest distance to " CA  VAL A 125 " =    1.202
peak=    3.250 closest distance to " O   HOH Z 380 " =    2.159
peak=    3.247 closest distance to " O   HOH Z 185 " =    1.523
peak=    3.246 closest distance to " O   HOH Z 118 " =    1.750
peak=    3.245 closest distance to " CB  ASN A 285 " =    1.060
peak=    3.239 closest distance to " N   ASN A  74 " =    0.826
peak=    3.235 closest distance to " CB  TRP A 150 " =    1.162
peak=    3.233 closest distance to " CB  PRO A  90 " =    1.254
peak=    3.231 closest distance to " O   HOH Z 317 " =    2.448
peak=    3.230 closest distance to " O   HOH Z 217 " =    1.368
peak=    3.229 closest distance to " O   HOH Z  22 " =    2.484
peak=    3.227 closest distance to " CB  GLU A 277 " =    3.820
peak=    3.226 closest distance to " O   HOH Z 421 " =    2.959
peak=    3.224 closest distance to " CD  ARG A  24 " =    1.024
peak=    3.222 closest distance to " O   HOH Z 369 " =    1.769
peak=    3.220 closest distance to " O   HOH Z 371 " =    2.585
peak=    3.220 closest distance to " O   HOH Z 412 " =    3.435
peak=    3.213 closest distance to " O   HOH Z 217 " =    3.436
peak=    3.205 closest distance to " O   THR A  52 " =    1.802
peak=    3.203 closest distance to " O   HOH Z 423 " =    1.598
peak=    3.203 closest distance to " CB  SER A 212 " =    1.104
peak=    3.203 closest distance to " O   HOH Z  47 " =    1.714
peak=    3.200 closest distance to " CG1 ILE A  33 " =    1.361
peak=    3.194 closest distance to " O   HOH Z 125 " =    1.955
peak=    3.193 closest distance to " CB  ASN A  74 " =    1.359
peak=    3.189 closest distance to " O   HOH Z 281 " =    1.788
peak=    3.189 closest distance to " CA  ALA A  51 " =    1.137
peak=    3.186 closest distance to " N   MET A 185 " =    1.251
peak=    3.180 closest distance to " CZ  PHE A 225 " =    1.264
peak=    3.179 closest distance to " O   THR A 251 " =    1.215
peak=    3.177 closest distance to " ND2 ASN A  60 " =    3.184
peak=    3.176 closest distance to " CD2 LEU A 101 " =    1.266
peak=    3.173 closest distance to " O   HOH Z 184 " =    1.900
peak=    3.172 closest distance to " O   THR A 178 " =    1.069
peak=    3.171 closest distance to " O   ASN A 301 " =    2.053
peak=    3.169 closest distance to " CD1 PHE A 283 " =    1.079
peak=    3.168 closest distance to " CA  ASP A 149 " =    1.420
peak=    3.167 closest distance to " O   HOH Z 214 " =    1.353
peak=    3.166 closest distance to " NZ  LYS A  76 " =    1.375
peak=    3.165 closest distance to " O   HOH Z 128 " =    2.277
peak=    3.161 closest distance to " O   HOH Z  85 " =    1.903
peak=    3.159 closest distance to " CB  GLU A   2 " =    1.067
peak=    3.156 closest distance to " NE  ARG A  36 " =    2.070
peak=    3.153 closest distance to " O   ALA A 233 " =    1.402
peak=    3.152 closest distance to " O   HOH Z 128 " =    2.009
peak=    3.151 closest distance to " CB  LEU A 237 " =    0.737
peak=    3.150 closest distance to " CB  ALA A 161 " =    1.941
peak=    3.150 closest distance to " O   HOH Z 240 " =    1.911
peak=    3.148 closest distance to " O   HOH Z 280 " =    3.160
peak=    3.147 closest distance to " CE3 TRP A 150 " =    1.095
peak=    3.144 closest distance to " O   HOH Z  43 " =    1.513
peak=    3.143 closest distance to " N   VAL A 296 " =    1.867
peak=    3.141 closest distance to " CE3 TRP A  85 " =    1.240
peak=    3.131 closest distance to " CB  MET A  40 " =    0.846
peak=    3.126 closest distance to " CB  ARG A  79 " =    0.891
peak=    3.125 closest distance to " O   HOH Z 287 " =    2.396
peak=    3.122 closest distance to " O   HOH Z 185 " =    1.868
peak=    3.121 closest distance to " CG  LEU A 101 " =    1.104
peak=    3.120 closest distance to " O   HOH Z 283 " =    4.937
peak=    3.119 closest distance to " O   HOH Z 411 " =    1.734
peak=    3.118 closest distance to " CD2 LEU A 300 " =    1.336
peak=    3.116 closest distance to " O   HOH Z   7 " =    3.208
peak=    3.113 closest distance to " CG2 VAL A 202 " =    1.349
peak=    3.110 closest distance to " O   HOH Z 123 " =    1.153
peak=    3.106 closest distance to " CA  TRP A  92 " =    1.307
peak=    3.100 closest distance to " CG2AVAL A  72 " =    0.948
peak=    3.097 closest distance to " N   GLU A   2 " =    1.401
peak=    3.096 closest distance to " OG BSER A 258 " =    1.130
peak=    3.094 closest distance to " O   HOH Z 112 " =    1.079
peak=    3.086 closest distance to " O   HOH Z 132 " =    1.449
peak=    3.075 closest distance to " CA  CYS A 201 " =    1.131
peak=    3.073 closest distance to " OD1 ASN A  69 " =    2.751
peak=    3.061 closest distance to " O   HOH Z 130 " =    2.551
peak=    3.058 closest distance to " O   HOH Z 328 " =    2.230
peak=    3.050 closest distance to " OD2 ASP A 140 " =    0.804
peak=    3.044 closest distance to " CA  ARG A 159 " =    1.271
peak=    3.043 closest distance to " O   HOH Z 118 " =    3.044
peak=    3.041 closest distance to " O   HOH Z 426 " =    1.142

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 228         
Filter by distance & map next to the model:
   mapped sites are within: 0.394 - 5.336
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 224 from: 228
   mapped sites are within: 0.719 - 5.336

peak=   -5.537 closest distance to " CD  ARG A 138 " =    1.203
peak=   -4.843 closest distance to " CG2 VAL A 230 " =    0.880
peak=   -4.541 closest distance to " O   HOH Z 163 " =    1.737
peak=   -4.540 closest distance to " OG  SER A  97 " =    2.179
peak=   -4.414 closest distance to " O   ASP A 191 " =    1.887
peak=   -4.323 closest distance to " O   HOH Z 231 " =    0.719
peak=   -4.230 closest distance to " O   PRO A 198 " =    1.175
peak=   -4.228 closest distance to " O   SER A 135 " =    1.594
peak=   -4.162 closest distance to " O   ALA A  51 " =    1.360
peak=   -4.153 closest distance to " O   HOH Z 286 " =    1.343
peak=   -4.111 closest distance to " O   HOH Z 385 " =    0.811
peak=   -4.110 closest distance to " CB  PHE A 130 " =    1.016
peak=   -4.068 closest distance to " CA  ASP A  27 " =    2.656
peak=   -4.051 closest distance to " CD  ARG A  14 " =    2.962
peak=   -4.037 closest distance to " CA  HIS A  86 " =    2.098
peak=   -4.009 closest distance to " CG  MET A 105 " =    0.896
peak=   -3.956 closest distance to " O   HOH Z 300 " =    0.982
peak=   -3.925 closest distance to " O   HOH Z 389 " =    2.466
peak=   -3.904 closest distance to " O   HOH Z 216 " =    1.661
peak=   -3.902 closest distance to " O   HOH Z  24 " =    1.134
peak=   -3.858 closest distance to " O   ILE A  49 " =    1.677
peak=   -3.852 closest distance to " O   HOH Z  39 " =    0.738
peak=   -3.809 closest distance to " O   HOH Z 186 " =    1.429
peak=   -3.798 closest distance to " OG  SER A  63 " =    1.594
peak=   -3.774 closest distance to " CA  GLY A 203 " =    2.505
peak=   -3.759 closest distance to " O   HOH Z 275 " =    1.855
peak=   -3.756 closest distance to " C   GLU A 236 " =    1.041
peak=   -3.748 closest distance to " OG1 THR A 157 " =    1.534
peak=   -3.743 closest distance to " O   HOH Z 131 " =    3.572
peak=   -3.740 closest distance to " CD  GLU A 277 " =    2.504
peak=   -3.740 closest distance to " C   GLU A   2 " =    1.849
peak=   -3.732 closest distance to " CG1 VAL A 296 " =    0.763
peak=   -3.728 closest distance to " O   HOH Z 313 " =    0.846
peak=   -3.728 closest distance to " O   ALA A  10 " =    1.557
peak=   -3.688 closest distance to " CD2 LEU A   5 " =    0.955
peak=   -3.682 closest distance to " OG BSER A 134 " =    1.881
peak=   -3.673 closest distance to " OD1 ASN A 249 " =    1.480
peak=   -3.673 closest distance to " O   HOH Z 257 " =    1.183
peak=   -3.645 closest distance to " O   GLN A  11 " =    1.540
peak=   -3.639 closest distance to " O   ALA A 226 " =    1.204
peak=   -3.622 closest distance to " O   HOH Z 401 " =    0.982
peak=   -3.622 closest distance to " CB  SER A 273 " =    2.293
peak=   -3.611 closest distance to " CD  LYS A 166 " =    2.489
peak=   -3.610 closest distance to " CB  ALA A  43 " =    2.460
peak=   -3.606 closest distance to " CB  ASN A 285 " =    2.154
peak=   -3.604 closest distance to " CD2 TYR A 116 " =    2.250
peak=   -3.598 closest distance to " O   SER A 245 " =    1.338
peak=   -3.597 closest distance to " CD  ARG A  79 " =    1.015
peak=   -3.587 closest distance to " O   HOH Z  54 " =    1.733
peak=   -3.571 closest distance to " O   SER A 271 " =    1.507
peak=   -3.570 closest distance to " O   HOH Z 177 " =    2.563
peak=   -3.560 closest distance to " CG  ASP A 298 " =    1.061
peak=   -3.559 closest distance to " NE1 TRP A 179 " =    1.341
peak=   -3.558 closest distance to " CD1 PHE A  59 " =    1.703
peak=   -3.557 closest distance to " O   HOH Z 368 " =    0.815
peak=   -3.551 closest distance to " O   HOH Z 300 " =    2.421
peak=   -3.551 closest distance to " O   TRP A  70 " =    1.396
peak=   -3.548 closest distance to " NE2 GLN A 223 " =    1.403
peak=   -3.544 closest distance to " O   HOH Z  77 " =    1.933
peak=   -3.538 closest distance to " O   HOH Z  95 " =    1.583
peak=   -3.534 closest distance to " O   HOH Z 404 " =    1.174
peak=   -3.528 closest distance to " O   LYS A 193 " =    1.575
peak=   -3.511 closest distance to " C   SER A 206 " =    1.213
peak=   -3.501 closest distance to " CD1 ILE A 239 " =    2.452
peak=   -3.501 closest distance to " CD  LYS A 289 " =    2.180
peak=   -3.490 closest distance to " CG  MET A  40 " =    2.369
peak=   -3.488 closest distance to " O   HOH Z  60 " =    1.489
peak=   -3.487 closest distance to " N   GLN A  11 " =    1.079
peak=   -3.484 closest distance to " CZ  ARG A  24 " =    2.047
peak=   -3.462 closest distance to " CG BLYS A 290 " =    0.840
peak=   -3.461 closest distance to " O   HOH Z 337 " =    1.389
peak=   -3.455 closest distance to " O   THR A 178 " =    1.063
peak=   -3.455 closest distance to " N   GLU A 277 " =    1.516
peak=   -3.453 closest distance to " O   HOH Z 135 " =    1.121
peak=   -3.453 closest distance to " O   GLN A 194 " =    1.283
peak=   -3.445 closest distance to " OG BSER A  12 " =    1.327
peak=   -3.441 closest distance to " O   HOH Z 268 " =    0.853
peak=   -3.436 closest distance to " CD2 TRP A 150 " =    1.452
peak=   -3.430 closest distance to " O   HOH Z 353 " =    1.214
peak=   -3.425 closest distance to " OG1 THR A 178 " =    1.166
peak=   -3.425 closest distance to " O   HOH Z 274 " =    3.310
peak=   -3.420 closest distance to " O   SER A  22 " =    2.742
peak=   -3.419 closest distance to " OG BSER A 210 " =    2.272
peak=   -3.411 closest distance to " CD1 LEU A 297 " =    2.255
peak=   -3.408 closest distance to " CG2 ILE A 120 " =    1.391
peak=   -3.402 closest distance to " OE2 GLU A 152 " =    1.040
peak=   -3.401 closest distance to " ND2 ASN A 285 " =    1.884
peak=   -3.401 closest distance to " O   GLN A  88 " =    1.683
peak=   -3.400 closest distance to " CG  GLU A 277 " =    1.237
peak=   -3.398 closest distance to " O   ARG A 145 " =    1.331
peak=   -3.397 closest distance to " CB  ALA A   9 " =    2.577
peak=   -3.397 closest distance to " CB  PHE A 208 " =    2.111
peak=   -3.394 closest distance to " O   ASP A 270 " =    1.940
peak=   -3.393 closest distance to " CD2 LEU A 237 " =    2.135
peak=   -3.393 closest distance to " CA  ASN A 110 " =    0.997
peak=   -3.390 closest distance to " O   PRO A 163 " =    1.836
peak=   -3.382 closest distance to " NH2AARG A 275 " =    5.336
peak=   -3.374 closest distance to " CB  TYR A  68 " =    1.151
peak=   -3.373 closest distance to " CB  ASN A 301 " =    1.819
peak=   -3.370 closest distance to " CG2 ILE A 151 " =    2.332
peak=   -3.370 closest distance to " O   HOH Z 111 " =    1.677
peak=   -3.365 closest distance to " CB  ASN A  45 " =    2.213
peak=   -3.358 closest distance to " CG  ASN A 284 " =    1.380
peak=   -3.356 closest distance to " CB  SER A  62 " =    5.289
peak=   -3.353 closest distance to " CG  PRO A 163 " =    2.407
peak=   -3.346 closest distance to " C   ARG A  79 " =    2.492
peak=   -3.345 closest distance to " OE1 GLN A  88 " =    1.180
peak=   -3.344 closest distance to " O   HOH Z 298 " =    2.685
peak=   -3.341 closest distance to " CA  GLY A 133 " =    1.996
peak=   -3.336 closest distance to " CB  ALA A 248 " =    2.014
peak=   -3.332 closest distance to " CG  ASP A 140 " =    1.040
peak=   -3.331 closest distance to " CA  GLY A  57 " =    2.110
peak=   -3.328 closest distance to " O   HOH Z 290 " =    1.250
peak=   -3.320 closest distance to " O   HOH Z 201 " =    1.159
peak=   -3.320 closest distance to " O   VAL A  72 " =    0.923
peak=   -3.319 closest distance to " CG  PRO A 213 " =    2.241
peak=   -3.315 closest distance to " CG  TRP A  85 " =    1.194
peak=   -3.313 closest distance to " O   HOH Z 415 " =    0.954
peak=   -3.308 closest distance to " CG  GLN A  73 " =    1.408
peak=   -3.306 closest distance to " O   HOH Z 209 " =    2.242
peak=   -3.302 closest distance to " N   VAL A 125 " =    1.007
peak=   -3.301 closest distance to " CE2 TYR A 186 " =    1.131
peak=   -3.291 closest distance to " NH1 ARG A 138 " =    0.996
peak=   -3.289 closest distance to " OG  SER A 206 " =    1.583
peak=   -3.289 closest distance to " CD2 TYR A 293 " =    1.884
peak=   -3.286 closest distance to " OD2 ASP A 272 " =    1.606
peak=   -3.286 closest distance to " O   HOH Z 162 " =    2.783
peak=   -3.282 closest distance to " N   SER A  12 " =    1.162
peak=   -3.279 closest distance to " CG  GLN A 223 " =    2.401
peak=   -3.275 closest distance to " CD1 ILE A  33 " =    2.204
peak=   -3.275 closest distance to " O   HOH Z 331 " =    1.161
peak=   -3.273 closest distance to " N   GLN A  58 " =    1.191
peak=   -3.267 closest distance to " N   PRO A 163 " =    1.558
peak=   -3.267 closest distance to " O   HOH Z 185 " =    2.153
peak=   -3.266 closest distance to " CG  LEU A 228 " =    0.783
peak=   -3.265 closest distance to " CA  GLY A  35 " =    1.837
peak=   -3.265 closest distance to " CB  ALA A   8 " =    1.597
peak=   -3.262 closest distance to " O   PHE A 218 " =    1.725
peak=   -3.262 closest distance to " CB  ARG A 138 " =    1.436
peak=   -3.261 closest distance to " O   HOH Z  60 " =    1.643
peak=   -3.260 closest distance to " O   HOH Z 174 " =    2.787
peak=   -3.259 closest distance to " CE2 TYR A  30 " =    2.507
peak=   -3.258 closest distance to " O   HOH Z  37 " =    2.215
peak=   -3.257 closest distance to " O   TRP A 179 " =    1.733
peak=   -3.257 closest distance to " CG1AVAL A  72 " =    2.185
peak=   -3.250 closest distance to " CG  LEU A   5 " =    0.965
peak=   -3.250 closest distance to " CZ  ARG A  66 " =    2.080
peak=   -3.247 closest distance to " C   PHE A 155 " =    0.899
peak=   -3.247 closest distance to " OG  SER A  28 " =    1.716
peak=   -3.245 closest distance to " CD2 TYR A 169 " =    2.287
peak=   -3.243 closest distance to " O   HOH Z 200 " =    3.470
peak=   -3.242 closest distance to " O   HOH Z 170 " =    0.909
peak=   -3.241 closest distance to " O   HOH Z 359 " =    3.257
peak=   -3.239 closest distance to " O   HOH Z 352 " =    1.579
peak=   -3.237 closest distance to " N   VAL A 189 " =    1.710
peak=   -3.237 closest distance to " OG  SER A  87 " =    1.680
peak=   -3.236 closest distance to " CG  ASP A  50 " =    1.226
peak=   -3.231 closest distance to " O   ASP A  27 " =    2.043
peak=   -3.231 closest distance to " CG  TRP A 266 " =    1.924
peak=   -3.230 closest distance to " OG  SER A 141 " =    1.751
peak=   -3.226 closest distance to " CB  GLN A  55 " =    1.251
peak=   -3.225 closest distance to " O  BHOH Z  74 " =    2.840
peak=   -3.221 closest distance to " O   ALA A  84 " =    1.587
peak=   -3.219 closest distance to " O   GLY A 203 " =    2.476
peak=   -3.218 closest distance to " N   THR A 235 " =    1.055
peak=   -3.212 closest distance to " O   GLY A 211 " =    1.110
peak=   -3.207 closest distance to " C   HIS A 108 " =    1.379
peak=   -3.206 closest distance to " OG  SER A  62 " =    4.135
peak=   -3.204 closest distance to " CG1 VAL A 296 " =    2.284
peak=   -3.198 closest distance to " O   HOH Z 413 " =    4.620
peak=   -3.198 closest distance to " O   HOH Z  56 " =    0.903
peak=   -3.189 closest distance to " CG  HIS A 108 " =    1.040
peak=   -3.188 closest distance to " SG BCYS A 201 " =    2.505
peak=   -3.188 closest distance to " O   HOH Z 111 " =    1.173
peak=   -3.188 closest distance to " OG  SER A 245 " =    1.547
peak=   -3.185 closest distance to " O   HOH Z  52 " =    1.884
peak=   -3.181 closest distance to " CA  GLY A 241 " =    2.230
peak=   -3.180 closest distance to " OD1 ASP A 107 " =    1.094
peak=   -3.180 closest distance to " O   HOH Z 133 " =    1.473
peak=   -3.179 closest distance to " O   HOH Z 358 " =    1.676
peak=   -3.172 closest distance to " O   HOH Z  28 " =    1.207
peak=   -3.171 closest distance to " O   HOH Z 381 " =    1.515
peak=   -3.169 closest distance to " O   HOH Z 102 " =    1.961
peak=   -3.168 closest distance to " CG2AVAL A  41 " =    2.687
peak=   -3.155 closest distance to " CB  PRO A 243 " =    2.645
peak=   -3.150 closest distance to " CD1 LEU A   5 " =    2.506
peak=   -3.147 closest distance to " O   HOH Z 314 " =    1.109
peak=   -3.147 closest distance to " NE2 GLN A  55 " =    0.760
peak=   -3.144 closest distance to " ND2 ASN A 249 " =    1.237
peak=   -3.140 closest distance to " O   ALA A   1 " =    1.277
peak=   -3.138 closest distance to " CE3 TRP A 274 " =    2.370
peak=   -3.137 closest distance to " O   HOH Z 336 " =    5.076
peak=   -3.133 closest distance to " CB  ALA A  10 " =    2.045
peak=   -3.133 closest distance to " O   LYS A  76 " =    1.127
peak=   -3.130 closest distance to " CG  LEU A 282 " =    2.170
peak=   -3.130 closest distance to " O   HOH Z 105 " =    2.162
peak=   -3.122 closest distance to " CD1 TYR A 214 " =    1.539
peak=   -3.116 closest distance to " O   HOH Z 211 " =    1.199
peak=   -3.110 closest distance to " O   HOH Z 359 " =    1.775
peak=   -3.109 closest distance to " O   HOH Z  52 " =    0.829
peak=   -3.107 closest distance to " O   GLY A  80 " =    2.378
peak=   -3.104 closest distance to " ND2 ASN A 173 " =    1.880
peak=   -3.101 closest distance to " NE  ARG A  66 " =    1.323
peak=   -3.097 closest distance to " O   HOH Z 383 " =    2.070
peak=   -3.096 closest distance to " CD  ARG A 139 " =    1.640
peak=   -3.090 closest distance to " CG  GLN A  88 " =    0.848
peak=   -3.089 closest distance to " CA  GLY A  98 " =    2.097
peak=   -3.089 closest distance to " CD2 LEU A 228 " =    1.095
peak=   -3.088 closest distance to " O   HOH Z 166 " =    2.206
peak=   -3.086 closest distance to " O   HOH Z 255 " =    1.048
peak=   -3.085 closest distance to " O   HOH Z  11 " =    1.954
peak=   -3.083 closest distance to " CB  ALA A 161 " =    2.464
peak=   -3.082 closest distance to " CA  THR A  29 " =    1.288
peak=   -3.077 closest distance to " OD2 ASP A  50 " =    1.448
peak=   -3.072 closest distance to " O   HOH Z  75 " =    1.842
peak=   -3.059 closest distance to " N   ARG A 138 " =    1.748
peak=   -3.057 closest distance to " CB  ALA A 100 " =    2.332
peak=   -3.056 closest distance to " O   HOH Z  83 " =    1.531
peak=   -3.055 closest distance to " OE2 GLU A 277 " =    3.519
peak=   -3.054 closest distance to " O   HOH Z 390 " =    2.428
peak=   -3.054 closest distance to " CB  PHE A 283 " =    2.569
peak=   -3.050 closest distance to " OD1 ASN A 301 " =    1.770
peak=   -3.048 closest distance to " CB  ASP A  50 " =    2.251
peak=   -3.024 closest distance to " OG  SER A  32 " =    1.420

================= 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    :  0.5018 0.4946   6.305609e+00   6.291603e+00
   1_bss:  0.4934 0.4811   6.300901e+00   6.285563e+00
   1_xyz:  0.4277 0.4511   6.233680e+00   6.261424e+00
   1_adp:  0.3908 0.4535   6.194939e+00   6.260354e+00
   1_occ:  0.3908 0.4533   6.194572e+00   6.260636e+00
   2_bss:  0.3896 0.4497   6.196242e+00   6.260520e+00
   2_xyz:  0.3374 0.4188   6.093291e+00   6.210892e+00
   2_adp:  0.3227 0.4071   6.068596e+00   6.193814e+00
   2_occ:  0.3227 0.4067   6.068416e+00   6.193901e+00
   3_bss:  0.3227 0.4056   6.068854e+00   6.192898e+00
   3_xyz:  0.2758 0.3482   5.934596e+00   6.083795e+00
   3_adp:  0.2539 0.3439   5.890883e+00   6.072822e+00
   3_occ:  0.2536 0.3438   5.890276e+00   6.072664e+00
   4_bss:  0.2535 0.3439   5.890213e+00   6.072577e+00
   4_xyz:  0.2136 0.2943   5.728932e+00   5.945317e+00
   4_adp:  0.1967 0.2644   5.646726e+00   5.860132e+00
   4_occ:  0.1963 0.2640   5.645403e+00   5.858907e+00
   5_bss:  0.1962 0.2641   5.646164e+00   5.858313e+00
   5_xyz:  0.1607 0.2217   5.476544e+00   5.711019e+00
   5_adp:  0.1519 0.2124   5.429264e+00   5.666924e+00
   5_occ:  0.1518 0.2123   5.428907e+00   5.666805e+00
   5_bss:  0.1519 0.2115   5.425795e+00   5.664180e+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:  0.372  20.000   6.741   9.004   8.184   0.000   0.000   0.000
   1_xyz:  0.372  20.000   6.741   9.004   8.184   0.000   0.000   0.000
   1_adp:  0.372  20.000   6.741   9.004   8.184   0.000   0.000   0.000
   1_occ:  0.372  20.000   6.741   9.004   8.184   0.000   0.000   0.000
   2_bss:  0.364  50.001   3.842   5.229   4.726   0.000   0.000   0.000
   2_xyz:  0.364  50.001   3.842   5.229   4.726   0.000   0.000   0.000
   2_adp:  0.364  50.001   3.842   5.229   4.726   0.000   0.000   0.000
   2_occ:  0.364  50.001   3.842   5.229   4.726   0.000   0.000   0.000
   3_bss:  0.336  50.001   2.469   2.986   3.438   0.000   0.000   0.000
   3_xyz:  0.336  50.001   2.469   2.986   3.438   0.000   0.000   0.000
   3_adp:  0.336  50.001   2.469   2.986   3.438   0.000   0.000   0.000
   3_occ:  0.336  50.001   2.469   2.986   3.438   0.000   0.000   0.000
   4_bss:  0.316  53.306   1.809   1.850   2.936   0.000   0.000   0.000
   4_xyz:  0.316  53.306   1.809   1.850   2.936   0.000   0.000   0.000
   4_adp:  0.316  53.306   1.809   1.850   2.936   0.000   0.000   0.000
   4_occ:  0.316  53.306   1.809   1.850   2.936   0.000   0.000   0.000
   5_bss:  0.328  60.794   1.132   0.765   2.472   0.000   0.000   0.000
   5_xyz:  0.328  60.794   1.132   0.765   2.472   0.000   0.000   0.000
   5_adp:  0.328  60.794   1.132   0.765   2.472   0.000   0.000   0.000
   5_occ:  0.328  60.794   1.132   0.765   2.472   0.000   0.000   0.000
   5_bss:  0.316  52.689  -0.281  -0.795   1.076  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  62.927 0.3556  0.4312    80196.831
   1_bss:  61.707 0.3711  0.5682    78674.133
   1_xyz:  56.418 0.4384  0.6539    68061.290
   1_adp:  56.122 0.4418  0.7211    67789.382
   1_occ:  56.117 0.4419  0.7212    67984.385
   2_bss:  55.861 0.4452  0.6505    67630.418
   2_xyz:  49.312 0.5269  0.7682    53835.987
   2_adp:  46.566 0.5618  0.8162    50193.493
   2_occ:  46.588 0.5615  0.8153    50172.882
   3_bss:  46.370 0.5641  0.7734    49799.288
   3_xyz:  37.669 0.6692  0.8972    34708.774
   3_adp:  36.676 0.6808  0.9058    33181.519
   3_occ:  36.670 0.6808  0.9054    33130.081
   4_bss:  36.626 0.6814  0.8820    33085.892
   4_xyz:  30.298 0.7526  0.9492    22615.770
   4_adp:  26.419 0.7958  0.9724    18116.116
   4_occ:  26.370 0.7962  0.9721    18015.372
   5_bss:  26.347 0.7965  0.9476    18014.535
   5_xyz:  22.071 0.8404  0.9746    12839.856
   5_adp:  20.723 0.8543  0.9744    11771.423
   5_occ:  20.724 0.8543  0.9740    11748.626
   5_bss:  20.647 0.8548  0.9654    11614.568
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3617e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3617e+01
   1_xyz:   1.745  0.014  0.109 18.549  0.007  4.105   1.5375e-01
   1_adp:   1.745  0.014  0.109 18.549  0.007  4.105   1.5375e-01
   1_occ:   1.745  0.014  0.109 18.549  0.007  4.105   1.5375e-01
   2_bss:   1.745  0.014  0.109 18.549  0.007  4.105   1.5375e-01
   2_xyz:   1.286  0.010  0.086 16.929  0.005  4.106   1.0629e-01
   2_adp:   1.286  0.010  0.086 16.929  0.005  4.106   1.0629e-01
   2_occ:   1.286  0.010  0.086 16.929  0.005  4.106   1.0629e-01
   3_bss:   1.286  0.010  0.086 16.929  0.005  4.106   1.0629e-01
   3_xyz:   1.183  0.009  0.080 15.678  0.004  4.121   8.4376e-02
   3_adp:   1.183  0.009  0.080 15.678  0.004  4.121   8.4376e-02
   3_occ:   1.183  0.009  0.080 15.678  0.004  4.121   8.4376e-02
   4_bss:   1.183  0.009  0.080 15.678  0.004  4.121   8.4376e-02
   4_xyz:   1.059  0.008  0.075 15.603  0.004  4.107   7.1732e-02
   4_adp:   1.059  0.008  0.075 15.603  0.004  4.107   7.1732e-02
   4_occ:   1.059  0.008  0.075 15.603  0.004  4.107   7.1732e-02
   5_bss:   1.059  0.008  0.075 15.603  0.004  4.107   7.1732e-02
   5_xyz:   1.028  0.007  0.074 15.478  0.004  4.116   6.4488e-02
   5_adp:   1.028  0.007  0.074 15.478  0.004  4.116   6.4488e-02
   5_occ:   1.028  0.007  0.074 15.478  0.004  4.116   6.4488e-02
   5_bss:   1.028  0.007  0.074 15.478  0.004  4.116   6.4488e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9473e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9473e+00
   1_xyz:  13.403  0.198  0.421 87.543  0.034  2.135   1.0452e-01
   1_adp:  13.403  0.198  0.421 87.543  0.034  2.135   1.0452e-01
   1_occ:  13.403  0.198  0.421 87.543  0.034  2.135   1.0452e-01
   2_bss:  13.403  0.198  0.421 87.543  0.034  2.135   1.0452e-01
   2_xyz:   7.295  0.116  0.289 83.292  0.052  1.862   8.0359e-02
   2_adp:   7.295  0.116  0.289 83.292  0.052  1.862   8.0359e-02
   2_occ:   7.295  0.116  0.289 83.292  0.052  1.862   8.0359e-02
   3_bss:   7.295  0.116  0.289 83.292  0.052  1.862   8.0359e-02
   3_xyz:   7.365  0.050  0.268 85.877  0.022  2.175   1.3703e-01
   3_adp:   7.365  0.050  0.268 85.877  0.022  2.175   1.3703e-01
   3_occ:   7.365  0.050  0.268 85.877  0.022  2.175   1.3703e-01
   4_bss:   7.365  0.050  0.268 85.877  0.022  2.175   1.3703e-01
   4_xyz:   7.604  0.041  0.255 83.112  0.031  2.238   7.7157e-02
   4_adp:   7.604  0.041  0.255 83.112  0.031  2.238   7.7157e-02
   4_occ:   7.604  0.041  0.255 83.112  0.031  2.238   7.7157e-02
   5_bss:   7.604  0.041  0.255 83.112  0.031  2.238   7.7157e-02
   5_xyz:   6.921  0.055  0.231 80.479  0.033  2.336   4.6200e-02
   5_adp:   6.921  0.055  0.231 80.479  0.033  2.336   4.6200e-02
   5_occ:   6.921  0.055  0.231 80.479  0.033  2.336   4.6200e-02
   5_bss:   6.921  0.055  0.231 80.479  0.033  2.336   4.6200e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp:  85.41   0.00  15.45  80.67   0.00  14.01  85.41   0.00  23.30
   1_occ:  85.41   0.00  15.45  80.67   0.00  14.01  85.41   0.00  23.30
   2_bss:  85.41   0.00  15.45  80.67   0.00  14.01  85.41   0.00  23.30
   2_xyz:  85.41   0.00  15.45  80.67   0.00  14.01  85.41   0.00  23.30
   2_adp:  80.79   0.00  14.83  72.28   0.00  12.72  80.79   0.00  26.31
   2_occ:  80.79   0.00  14.83  72.28   0.00  12.72  80.79   0.00  26.31
   3_bss:  80.79   0.00  14.83  72.28   0.00  12.72  80.79   0.00  26.31
   3_xyz:  80.79   0.00  14.83  72.28   0.00  12.72  80.79   0.00  26.31
   3_adp: 103.25   0.00  17.07  88.49   0.00  13.38 103.25   0.00  37.14
   3_occ: 103.25   0.00  17.07  88.49   0.00  13.38 103.25   0.00  37.14
   4_bss: 103.25   0.00  17.07  88.49   0.00  13.38 103.25   0.00  37.14
   4_xyz: 103.25   0.00  17.07  88.49   0.00  13.38 103.25   0.00  37.14
   4_adp:  98.83   0.00  16.03  97.87   0.00  11.50  98.83   1.60  40.69
   4_occ:  98.83   0.00  16.03  97.87   0.00  11.50  98.83   1.60  40.69
   5_bss:  98.83   0.00  16.03  97.87   0.00  11.50  98.83   1.60  40.69
   5_xyz:  98.83   0.00  16.03  97.87   0.00  11.50  98.83   1.60  40.69
   5_adp:  98.23   0.00  15.65  98.23   0.00  10.99  97.88   2.81  41.04
   5_occ:  98.23   0.00  15.65  98.23   0.00  10.99  97.88   2.81  41.04
   5_bss:  99.44   1.21  16.87  99.44   1.21  12.20  99.09   4.02  42.25
------------------------------------------------------------------------
 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:    1.300    0.022    0.414
   1_adp:    1.300    0.022    0.414
   1_occ:    1.300    0.022    0.414
   2_bss:    1.300    0.022    0.414
   2_xyz:    1.607    0.033    0.585
   2_adp:    1.607    0.033    0.585
   2_occ:    1.607    0.033    0.585
   3_bss:    1.607    0.033    0.585
   3_xyz:    1.653    0.055    0.688
   3_adp:    1.653    0.055    0.688
   3_occ:    1.653    0.055    0.688
   4_bss:    1.653    0.055    0.688
   4_xyz:    1.947    0.060    0.797
   4_adp:    1.947    0.060    0.797
   4_occ:    1.947    0.060    0.797
   5_bss:    1.947    0.060    0.797
   5_xyz:    2.103    0.043    0.868
   5_adp:    2.103    0.043    0.868
   5_occ:    2.103    0.043    0.868
   5_bss:    2.103    0.043    0.868
------------------------------------------------------------------------

CPU time actual refinement: 360.40


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_854/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_854/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_854/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_854/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_854/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 360.25 
  Macro-tasks:
    bulk solvent and scale       = 44.43  
    individual site refinement   = 152.45 
    weights calculation          = 33.41  
    collect and process          = 6.42   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 236.82 
  Micro-tasks:
    mask                            = 2.90   
    f_calc                          = 116.37 
    alpha_beta                      = 8.72   
    target                          = 1.24   
    gradients_wrt_atomic_parameters = 120.48 
    fmodel                         = 7.43   
    r_factors                      = 0.18   
    phase_errors                   = 10.59  
    foms                           = 0.28   
    TOTAL for micro-tasks          = 268.19 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.103 micro seconds
Total CPU time: 6.23 minutes
from_scatterers_fft:    622 calls, 115.95 s
gradients_fft:          567 calls, 109.52 s

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

# Date 2008-01-16 Time 02:35:22 PST -0800 (1200479722.57 s)
Start R-work = 0.5018, R-free = 0.4946 (no bulk solvent and anisotropic scale)
Final R-work = 0.1665, R-free = 0.2257 (no bulk solvent and anisotropic scale)

Start R-work = 0.4934, R-free = 0.4811
Final R-work = 0.1519, R-free = 0.2115