# Date 2008-01-16 Time 02:08:08 PST -0800 (1200478088.19 s)
#phil __OFF__

Command line arguments: "../705.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 28563
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 705

-------------------------------------------------------------------------------
  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: (70.25, 47.8686, 84.6622, 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: 3.26, per 1000 atoms: 1.15


================================== 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: (70.25, 47.8686, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9307 1.9615
Completeness in resolution range: 0.93139
Completeness with d_max=infinity: 0.928609

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9307
                             d_min =   1.9615

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: (70.25, 47.8686, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9307 1.9615
Completeness in resolution range: 0.93139
Completeness with d_max=infinity: 0.928609

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9311 -  4.1976 [2212/2241]  1990   222  10.0%
  bin  2:  4.1976 -  3.3440 [2110/2133]  1901   209   9.9%
  bin  3:  3.3440 -  2.9249 [2084/2109]  1873   211  10.1%
  bin  4:  2.9249 -  2.6591 [2074/2091]  1870   204   9.8%
  bin  5:  2.6591 -  2.4695 [2073/2116]  1864   209  10.1%
  bin  6:  2.4695 -  2.3244 [2050/2078]  1852   198   9.7%
  bin  7:  2.3244 -  2.2084 [2021/2057]  1816   205  10.1%
  bin  8:  2.2084 -  2.1126 [2030/2072]  1823   207  10.2%
  bin  9:  2.1126 -  2.0314 [2009/2066]  1804   205  10.2%
  bin 10:  2.0314 -  1.9615 [ 926/2069]   837    89   9.6%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_705/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.64 -     2.29: 25
        2.29 -     2.94: 1645
        2.94 -     3.60: 4473
        3.60 -     4.25: 9204
        4.25 -     4.90: 13029
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   TYR A 214 " - " O   HOH Z 204 "  1.638 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.641 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.654 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.706 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.716 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28371 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_705/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_705/model_refine_001.geo

CPU time processing inputs: 9.11


============================ 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 = 70.25 47.8686 84.6622 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: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4946   r_free= 0.4950   ksol= 0.00   Bsol= 0.00   scale= 0.782    |
|                                                                             |
| 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:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.296923                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9311 -  4.6819 0.99   1434  163 0.4094 0.4151      6.6227        6.64|
|  2:  4.6819 -  3.7353 0.99   1377  147 0.4237 0.4422      6.8326      6.8486|
|  3:  3.7353 -  3.2688 0.99   1349  153 0.4661 0.4297      6.7004      6.7055|
|  4:  3.2688 -  2.9725 0.99   1344  147 0.4759 0.4614       6.525      6.5114|
|  5:  2.9725 -  2.7609 0.99   1339  149 0.5240 0.5535      6.3828      6.3668|
|  6:  2.7609 -  2.5990 0.99   1325  150 0.5203 0.5084      6.2843       6.208|
|  7:  2.5990 -  2.4695 0.98   1330  146 0.5213 0.4590      6.2643      6.1892|
|  8:  2.4695 -  2.3624 0.98   1311  144 0.5349 0.5521      6.1581      6.1735|
|  9:  2.3624 -  2.2718 0.99   1317  143 0.5626 0.5586      6.1426      6.1409|
| 10:  2.2718 -  2.1936 0.98   1311  148 0.5285 0.5678      6.0977      6.1446|
| 11:  2.1936 -  2.1252 0.97   1287  143 0.5319 0.5277      6.0431      6.0135|
| 12:  2.1252 -  2.0647 0.99   1301  150 0.5353 0.5816      5.9481      5.9951|
| 13:  2.0647 -  2.0104 0.91   1200  133 0.5458 0.5392      5.8866      5.8383|
| 14:  2.0104 -  1.9615 0.30    405   43 0.5787 0.5637      5.8249      5.7157|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9311 -  4.6819  1434   163  0.66  37.95   0.79     0.69      84099.14|
|  2:  4.6819 -  3.7353  1377   147  0.66  38.45   0.87     0.73     119452.79|
|  3:  3.7353 -  3.2688  1349   153  0.55  47.67   0.81     0.67     127137.49|
|  4:  3.2688 -  2.9725  1344   147  0.46  54.85   0.80     0.56     110519.61|
|  5:  2.9725 -  2.7609  1339   149  0.37  61.75   0.72     0.46      89620.14|
|  6:  2.7609 -  2.5990  1325   150  0.37  61.87   0.72     0.44      73734.90|
|  7:  2.5990 -  2.4695  1330   146  0.37  62.04   0.73     0.42      65310.94|
|  8:  2.4695 -  2.3624  1311   144  0.32  66.07   0.71     0.38      62395.43|
|  9:  2.3624 -  2.2718  1317   143  0.23  72.95   0.70     0.28      61416.82|
| 10:  2.2718 -  2.1936  1311   148  0.17  77.53   0.76     0.21      60041.37|
| 11:  2.1936 -  2.1252  1287   143  0.13  80.01   0.77     0.17      55941.53|
| 12:  2.1252 -  2.0647  1301   150  0.13  80.01   0.73     0.18      51334.52|
| 13:  2.0647 -  2.0104  1200   133  0.17  77.61   0.73     0.22      42130.73|
| 14:  2.0104 -  1.9615   405    43  0.24  72.33   0.67     0.29      33637.19|
|alpha:            min =        0.17 max =            0.73 mean =         0.42|
|beta:             min =    33637.19 max =       127137.49 mean =     76804.23|
|figures of merit: min =        0.00 max =            1.00 mean =         0.36|
|phase err.(work): min =        0.00 max =           89.99 mean =        62.75|
|phase err.(test): min =        0.00 max =           89.98 mean =        63.11|
|-----------------------------------------------------------------------------|

============================== 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 = 17.167962             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.728   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.728606              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.483   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  0.855 -  1.259:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.259 -  1.664:        6 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.664 -  2.068:       55 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.068 -  2.473:      378 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.473 -  2.877:     1153 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.877 -  3.282:     2322 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.282 -  3.686:     3879 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.686 -  4.091:     5237 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.091 -  4.495:     6964 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.495 -  4.900:     8383 |
|-----------------------------------------------------------------------------|
|-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 |       53.664 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  0.855 |       2.147 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.864)------------------------------------------|
|    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 = 11.864)------------------------------------------|
|    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: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5000   r_free= 0.5011   ksol= 0.00   Bsol= 0.00   scale= 0.753    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.297904                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4874   r_free= 0.4857   ksol= 0.30   Bsol= 20.00   scale= 0.963   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.83,10.61,7.70,0.00,0.00,0.00); trace/3= 8.05                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.293828                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.655618             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.546   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.466218              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.054   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4874      final r-factor (work) = 0.4285          |
| start r-factor (free) = 0.4857      final r-factor (free) = 0.4471          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 99.7840 = 14.66 * 0.50 * 6.2939 + 1.00 * 53.6636                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 45.8198 = 14.66 * 0.50 * 6.2327 + 1.00 * 0.1474                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4285      final r-factor (work) = 0.3861          |
| start r-factor (free) = 0.4471      final r-factor (free) = 0.4355          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.1533 = 1.47 * 1.00 * 6.2327 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.0784 = 1.47 * 1.00 * 6.1785 + 1.00 * 0.0195                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.864)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.84   14.97    None  None   None       |
|    all(noH): 2823   0      0.00    91.84   14.97    None  None   None       |
|    Sol.    : 438    0      0.00    91.84   26.63    None  None   None       |
|    Mac.    : 2385   0      0.00    78.06   12.83    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 -   9.184: 1141   |   5:    45.919 -  55.103:   49        |
|      1:     9.184 -  18.368:  837   |   6:    55.103 -  64.287:   20        |
|      2:    18.368 -  27.552:  426   |   7:    64.287 -  73.471:   13        |
|      3:    27.552 -  36.736:  228   |   8:    73.471 -  82.655:    9        |
|      4:    36.736 -  45.919:   95   |   9:    82.655 -  91.839:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3861 r_free = 0.4355             target_work(ml) = 6.168         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3858 r_free = 0.4361             target_work(ml) = 6.167         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3858   r_free= 0.4361   ksol= 0.30   Bsol= 20.00   scale= 1.091   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.83,10.61,7.70,0.00,0.00,0.00); trace/3= 8.05                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.167379                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3841   r_free= 0.4322   ksol= 0.29   Bsol= 28.37   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.80,6.88,5.02,0.00,0.00,0.00); trace/3= 4.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.168667                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.877257              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.976  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.702645              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 130.225  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3841      final r-factor (work) = 0.3204          |
| start r-factor (free) = 0.4322      final r-factor (free) = 0.3851          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.5557 = 8.88 * 0.50 * 6.1751 + 1.00 * 0.1466                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.1342 = 8.88 * 0.50 * 6.0925 + 1.00 * 0.0921                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3204      final r-factor (work) = 0.3042          |
| start r-factor (free) = 0.3851      final r-factor (free) = 0.3742          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2999 = 0.70 * 1.00 * 6.0925 + 1.00 * 0.0191                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2440 = 0.70 * 1.00 * 6.0215 + 1.00 * 0.0130                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.864)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.49   15.06    None  None   None       |
|    all(noH): 2823   0      0.00    91.49   15.06    None  None   None       |
|    Sol.    : 438    0      0.00    91.49   30.13    None  None   None       |
|    Mac.    : 2385   0      0.00    76.43   12.30    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 -   9.149: 1148   |   5:    45.743 -  54.892:   54        |
|      1:     9.149 -  18.297:  832   |   6:    54.892 -  64.041:   23        |
|      2:    18.297 -  27.446:  440   |   7:    64.041 -  73.189:   12        |
|      3:    27.446 -  36.595:  202   |   8:    73.189 -  82.338:    3        |
|      4:    36.595 -  45.743:  104   |   9:    82.338 -  91.487:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3042 r_free = 0.3742             target_work(ml) = 6.008         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3040 r_free = 0.3742             target_work(ml) = 6.008         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3040   r_free= 0.3742   ksol= 0.29   Bsol= 28.37   scale= 1.064   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.80,6.88,5.02,0.00,0.00,0.00); trace/3= 4.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ml) for work reflections: 6.008050                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3025   r_free= 0.3714   ksol= 0.29   Bsol= 44.05   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.29,4.07,2.62,0.00,0.00,0.00); trace/3= 2.66                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ml) for work reflections: 6.007476                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.136470              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.213  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.497193              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 121.980  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3025      final r-factor (work) = 0.2422          |
| start r-factor (free) = 0.3714      final r-factor (free) = 0.3077          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.5592 = 5.14 * 0.50 * 6.0225 + 1.00 * 0.0921                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.2849 = 5.14 * 0.50 * 5.9221 + 1.00 * 0.0756                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2422      final r-factor (work) = 0.2255          |
| start r-factor (free) = 0.3077      final r-factor (free) = 0.2901          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.9571 = 0.50 * 1.00 * 5.9221 + 1.00 * 0.0127                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.8904 = 0.50 * 1.00 * 5.7912 + 1.00 * 0.0110                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.864)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    90.12   14.92    None  None   None       |
|    all(noH): 2823   0      0.00    90.12   14.92    None  None   None       |
|    Sol.    : 438    0      2.89    90.12   34.76    None  None   None       |
|    Mac.    : 2385   0      0.00    75.10   11.27    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 -   9.012: 1271   |   5:    45.061 -  54.073:   74        |
|      1:     9.012 -  18.024:  797   |   6:    54.073 -  63.085:   31        |
|      2:    18.024 -  27.036:  296   |   7:    63.085 -  72.097:   18        |
|      3:    27.036 -  36.049:  186   |   8:    72.097 -  81.109:    4        |
|      4:    36.049 -  45.061:  142   |   9:    81.109 -  90.121:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2255 r_free = 0.2901             target_work(ml) = 5.763         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2254 r_free = 0.2896             target_work(ml) = 5.762         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2254   r_free= 0.2896   ksol= 0.29   Bsol= 44.05   scale= 1.030   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.29,4.07,2.62,0.00,0.00,0.00); trace/3= 2.66                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.762092                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2249   r_free= 0.2880   ksol= 0.31   Bsol= 44.05   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.53,2.72,1.47,0.00,0.00,0.00); trace/3= 1.57                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.760161                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.897182              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.742   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.944428              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 155.137  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2249      final r-factor (work) = 0.1812          |
| start r-factor (free) = 0.2880      final r-factor (free) = 0.2339          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4666 = 2.90 * 0.50 * 5.7925 + 1.00 * 0.0756                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.2771 = 2.90 * 0.50 * 5.6722 + 1.00 * 0.0605                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1812      final r-factor (work) = 0.1672          |
| start r-factor (free) = 0.2339      final r-factor (free) = 0.2201          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.3679 = 0.94 * 1.00 * 5.6722 + 1.00 * 0.0110                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2309 = 0.94 * 1.00 * 5.5235 + 1.00 * 0.0143                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.864)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.96   15.76    None  None   None       |
|    all(noH): 2823   0      0.00    98.96   15.76    None  None   None       |
|    Sol.    : 438    0      3.28    90.98   41.62    None  None   None       |
|    Mac.    : 2385   0      0.00    98.96   11.01    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 -   9.897: 1453   |   5:    49.482 -  59.379:   96        |
|      1:     9.897 -  19.793:  736   |   6:    59.379 -  69.275:   50        |
|      2:    19.793 -  29.690:  211   |   7:    69.275 -  79.172:   27        |
|      3:    29.690 -  39.586:  110   |   8:    79.172 -  89.068:   13        |
|      4:    39.586 -  49.482:  119   |   9:    89.068 -  98.965:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1672 r_free = 0.2201             target_work(ml) = 5.498         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1671 r_free = 0.2199             target_work(ml) = 5.497         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1671   r_free= 0.2199   ksol= 0.31   Bsol= 44.05   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.53,2.72,1.47,0.00,0.00,0.00); trace/3= 1.57                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.497304                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1673   r_free= 0.2210   ksol= 0.30   Bsol= 50.92   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.24,1.84,1.12,0.00,0.00,0.00); trace/3= 1.07                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.499758                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.001022              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 113.491  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.667471              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.175  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1673      final r-factor (work) = 0.1438          |
| start r-factor (free) = 0.2210      final r-factor (free) = 0.1929          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.5888 = 2.00 * 0.50 * 5.5255 + 1.00 * 0.0605                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.4940 = 2.00 * 0.50 * 5.4351 + 1.00 * 0.0562                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1438      final r-factor (work) = 0.1386          |
| start r-factor (free) = 0.1929      final r-factor (free) = 0.1876          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.6421 = 0.67 * 1.00 * 5.4351 + 1.00 * 0.0144                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5820 = 0.67 * 1.00 * 5.3464 + 1.00 * 0.0134                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.864)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.85  15.55    None  None   None       |
|    all(noH): 2823   0      0.00    104.85  15.55    None  None   None       |
|    Sol.    : 438    0      3.46    93.67   42.45    None  None   None       |
|    Mac.    : 2385   0      0.00    104.85  10.61    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 -  10.485: 1620   |   5:    52.426 -  62.911:   82        |
|      1:    10.485 -  20.970:  646   |   6:    62.911 -  73.396:   55        |
|      2:    20.970 -  31.455:  166   |   7:    73.396 -  83.881:   22        |
|      3:    31.455 -  41.940:  111   |   8:    83.881 -  94.366:    9        |
|      4:    41.940 -  52.426:  106   |   9:    94.366 - 104.851:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1386 r_free = 0.1876             target_work(ml) = 5.332         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1385 r_free = 0.1876             target_work(ml) = 5.332         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1385   r_free= 0.1876   ksol= 0.30   Bsol= 50.92   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.24,1.84,1.12,0.00,0.00,0.00); trace/3= 1.07                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.332363                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9311 -  4.6819 0.99   1434  163 0.1027 0.1300      5.4287       5.588|
|  2:  4.6819 -  3.7353 0.99   1377  147 0.0963 0.1251      5.5382      5.7701|
|  3:  3.7353 -  3.2688 0.99   1349  153 0.1275 0.1856      5.6394      5.9678|
|  4:  3.2688 -  2.9725 0.99   1344  147 0.1559 0.1871      5.6382      5.8069|
|  5:  2.9725 -  2.7609 0.99   1339  149 0.1652 0.1946       5.511      5.6265|
|  6:  2.7609 -  2.5990 0.99   1325  150 0.1564 0.2431      5.4139      5.6744|
|  7:  2.5990 -  2.4695 0.98   1330  146 0.1565 0.1931      5.3508      5.5149|
|  8:  2.4695 -  2.3624 0.98   1311  144 0.1495 0.2006      5.2493      5.4448|
|  9:  2.3624 -  2.2718 0.99   1317  143 0.1541 0.2116      5.2192      5.4412|
| 10:  2.2718 -  2.1936 0.98   1311  148 0.1482 0.2208      5.1831      5.4816|
| 11:  2.1936 -  2.1252 0.97   1287  143 0.1479 0.2190      5.1297      5.3868|
| 12:  2.1252 -  2.0647 0.99   1301  150 0.1470 0.2124      5.0714      5.2959|
| 13:  2.0647 -  2.0104 0.91   1200  133 0.1504 0.2182      5.0029      5.2054|
| 14:  2.0104 -  1.9615 0.30    405   43 0.1494 0.2293       4.914      5.2438|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9311 -  4.6819  1434   163  0.93  10.04   0.97     0.95       8221.86|
|  2:  4.6819 -  3.7353  1377   147  0.94   9.44   1.02     1.00      10983.41|
|  3:  3.7353 -  3.2688  1349   153  0.91  14.27   1.04     1.04      14379.87|
|  4:  3.2688 -  2.9725  1344   147  0.89  17.15   1.02     0.99      14277.83|
|  5:  2.9725 -  2.7609  1339   149  0.86  20.27   1.01     0.99      12269.13|
|  6:  2.7609 -  2.5990  1325   150  0.87  19.96   1.00     0.95      10436.02|
|  7:  2.5990 -  2.4695  1330   146  0.87  19.52   1.00     0.96       8975.81|
|  8:  2.4695 -  2.3624  1311   144  0.87  19.48   1.01     0.98       7771.96|
|  9:  2.3624 -  2.2718  1317   143  0.87  19.67   1.01     0.97       7056.05|
| 10:  2.2718 -  2.1936  1311   148  0.87  19.26   1.00     0.95       6692.08|
| 11:  2.1936 -  2.1252  1287   143  0.86  20.50   1.00     0.96       6394.91|
| 12:  2.1252 -  2.0647  1301   150  0.87  20.01   1.00     0.98       5917.96|
| 13:  2.0647 -  2.0104  1200   133  0.85  21.28   1.00     0.98       5213.26|
| 14:  2.0104 -  1.9615   405    43  0.84  21.85   0.98     0.94       4358.72|
|alpha:            min =        0.94 max =            1.04 mean =         0.97|
|beta:             min =     4358.72 max =        14379.87 mean =      9069.88|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.94 mean =        17.74|
|phase err.(test): min =        0.00 max =           89.43 mean =        17.00|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1388   r_free= 0.1879   ksol= 0.32   Bsol= 54.22   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.70,0.58,0.11,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.334244                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.93 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1388   r_free= 0.1879   ksol= 0.32   Bsol= 54.22   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.70,0.58,0.11,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.334244                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9311 -  4.6819 0.99   1434  163 0.1049 0.1322      5.4452      5.6027|
|  2:  4.6819 -  3.7353 0.99   1377  147 0.0974 0.1255      5.5462      5.7725|
|  3:  3.7353 -  3.2688 0.99   1349  153 0.1280 0.1867       5.643      5.9722|
|  4:  3.2688 -  2.9725 0.99   1344  147 0.1556 0.1866      5.6378       5.804|
|  5:  2.9725 -  2.7609 0.99   1339  149 0.1655 0.1948      5.5118       5.626|
|  6:  2.7609 -  2.5990 0.99   1325  150 0.1562 0.2422      5.4124      5.6724|
|  7:  2.5990 -  2.4695 0.98   1330  146 0.1564 0.1933      5.3494      5.5137|
|  8:  2.4695 -  2.3624 0.98   1311  144 0.1492 0.2003      5.2489      5.4449|
|  9:  2.3624 -  2.2718 0.99   1317  143 0.1538 0.2123      5.2185      5.4421|
| 10:  2.2718 -  2.1936 0.98   1311  148 0.1482 0.2208      5.1826      5.4814|
| 11:  2.1936 -  2.1252 0.97   1287  143 0.1477 0.2192      5.1292       5.386|
| 12:  2.1252 -  2.0647 0.99   1301  150 0.1470 0.2127      5.0714      5.2961|
| 13:  2.0647 -  2.0104 0.91   1200  133 0.1505 0.2181      5.0029      5.2041|
| 14:  2.0104 -  1.9615 0.30    405   43 0.1493 0.2286      4.9132      5.2409|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9311 -  4.6819  1434   163  0.93  10.32   0.97     0.94       8465.06|
|  2:  4.6819 -  3.7353  1377   147  0.94   9.56   1.02     0.99      11174.48|
|  3:  3.7353 -  3.2688  1349   153  0.91  14.34   1.03     1.03      14498.84|
|  4:  3.2688 -  2.9725  1344   147  0.89  17.18   1.01     0.98      14300.72|
|  5:  2.9725 -  2.7609  1339   149  0.86  20.25   1.00     0.98      12254.56|
|  6:  2.7609 -  2.5990  1325   150  0.87  19.92   0.99     0.95      10404.88|
|  7:  2.5990 -  2.4695  1330   146  0.87  19.48   0.99     0.95       8954.22|
|  8:  2.4695 -  2.3624  1311   144  0.87  19.47   1.01     0.97       7765.03|
|  9:  2.3624 -  2.2718  1317   143  0.87  19.66   1.00     0.96       7068.11|
| 10:  2.2718 -  2.1936  1311   148  0.87  19.25   0.99     0.94       6689.13|
| 11:  2.1936 -  2.1252  1287   143  0.86  20.48   0.99     0.95       6388.64|
| 12:  2.1252 -  2.0647  1301   150  0.87  19.99   0.99     0.97       5913.82|
| 13:  2.0647 -  2.0104  1200   133  0.85  21.25   0.99     0.97       5205.45|
| 14:  2.0104 -  1.9615   405    43  0.84  21.82   0.97     0.93       4340.69|
|alpha:            min =        0.93 max =            1.03 mean =         0.97|
|beta:             min =     4340.69 max =        14498.84 mean =      9108.81|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.96 mean =        17.76|
|phase err.(test): min =        0.00 max =           89.35 mean =        17.00|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.864)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.89    105.74  16.44    None  None   None       |
|    all(noH): 2823   0      0.89    105.74  16.44    None  None   None       |
|    Sol.    : 438    0      4.35    94.56   43.33    None  None   None       |
|    Mac.    : 2385   0      0.89    105.74  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:     0.888 -  11.373: 1620   |   5:    53.313 -  63.799:   82        |
|      1:    11.373 -  21.858:  646   |   6:    63.799 -  74.284:   55        |
|      2:    21.858 -  32.343:  166   |   7:    74.284 -  84.769:   22        |
|      3:    32.343 -  42.828:  111   |   8:    84.769 -  95.254:    9        |
|      4:    42.828 -  53.313:  106   |   9:    95.254 - 105.739:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 356         
Filter by distance & map next to the model:
   mapped sites are within: 0.762 - 5.885
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 355 from: 356
   mapped sites are within: 0.762 - 5.885

peak=    8.111 closest distance to " CG2 VAL A 230 " =    1.399
peak=    7.848 closest distance to " O   HOH Z 120 " =    1.992
peak=    7.112 closest distance to " CG2 VAL A 296 " =    1.264
peak=    6.723 closest distance to " CG  ARG A 138 " =    1.248
peak=    6.540 closest distance to " O   HOH Z 279 " =    1.447
peak=    6.255 closest distance to " CD1AILE A 234 " =    1.418
peak=    6.151 closest distance to " CG  LEU A   5 " =    1.410
peak=    6.053 closest distance to " CG  GLN A  77 " =    1.058
peak=    6.040 closest distance to " O   HOH Z 247 " =    1.746
peak=    5.670 closest distance to " O   HOH Z 422 " =    1.096
peak=    5.456 closest distance to " O   HOH Z 278 " =    1.360
peak=    5.307 closest distance to " CG  PRO A 280 " =    0.944
peak=    5.213 closest distance to " O   HOH Z 138 " =    1.060
peak=    5.048 closest distance to " O   HOH Z  46 " =    1.110
peak=    5.038 closest distance to " O   HOH Z 210 " =    1.613
peak=    5.034 closest distance to " CB  ARG A 275 " =    0.970
peak=    5.013 closest distance to " NE2 HIS A 115 " =    0.875
peak=    4.967 closest distance to " O   HOH Z  47 " =    1.965
peak=    4.918 closest distance to " CB  SER A  62 " =    0.994
peak=    4.888 closest distance to " NH2 ARG A  56 " =    2.199
peak=    4.788 closest distance to " O   HOH Z 142 " =    1.608
peak=    4.755 closest distance to " O   HOH Z  37 " =    1.063
peak=    4.717 closest distance to " O   HOH Z 156 " =    3.116
peak=    4.707 closest distance to " O   HOH Z  69 " =    1.283
peak=    4.692 closest distance to " CG  ARG A  66 " =    1.231
peak=    4.684 closest distance to " O   HOH Z 124 " =    1.813
peak=    4.667 closest distance to " O   HOH Z 402 " =    1.634
peak=    4.666 closest distance to " O   HOH Z 221 " =    1.247
peak=    4.653 closest distance to " NH1 ARG A 138 " =    0.981
peak=    4.648 closest distance to " O   HOH Z  44 " =    1.838
peak=    4.624 closest distance to " O   HOH Z 426 " =    1.363
peak=    4.604 closest distance to " CG  PRO A  54 " =    1.195
peak=    4.566 closest distance to " CG  PRO A 198 " =    1.132
peak=    4.550 closest distance to " O   HOH Z 411 " =    3.380
peak=    4.534 closest distance to " O   HOH Z   4 " =    1.341
peak=    4.516 closest distance to " O   HOH Z 193 " =    1.680
peak=    4.512 closest distance to " CG AARG A 275 " =    1.161
peak=    4.480 closest distance to " CA  VAL A  41 " =    0.893
peak=    4.476 closest distance to " OE1 GLN A  11 " =    2.017
peak=    4.460 closest distance to " O   PRO A 198 " =    1.606
peak=    4.457 closest distance to " O   HOH Z 126 " =    1.713
peak=    4.451 closest distance to " O   HOH Z 389 " =    1.883
peak=    4.401 closest distance to " O   HOH Z 155 " =    1.770
peak=    4.398 closest distance to " CB  GLN A  73 " =    1.015
peak=    4.336 closest distance to " CB  PRO A  54 " =    0.841
peak=    4.327 closest distance to " O   HOH Z  49 " =    1.334
peak=    4.296 closest distance to " O   HOH Z  97 " =    1.687
peak=    4.291 closest distance to " O   HOH Z 433 " =    1.880
peak=    4.285 closest distance to " O   HOH Z  11 " =    1.293
peak=    4.279 closest distance to " O   HOH Z 135 " =    2.220
peak=    4.258 closest distance to " O   HOH Z 431 " =    1.527
peak=    4.251 closest distance to " CA  ALA A  21 " =    1.396
peak=    4.248 closest distance to " CA  VAL A 296 " =    1.144
peak=    4.244 closest distance to " CD2 LEU A 228 " =    1.161
peak=    4.218 closest distance to " CG1BVAL A 121 " =    1.307
peak=    4.207 closest distance to " O   HOH Z  80 " =    2.132
peak=    4.200 closest distance to " CD  ARG A 138 " =    1.244
peak=    4.182 closest distance to " O   HOH Z  43 " =    1.797
peak=    4.169 closest distance to " O   HOH Z  40 " =    2.364
peak=    4.164 closest distance to " O   HOH Z 112 " =    1.593
peak=    4.151 closest distance to " O   HOH Z 209 " =    1.109
peak=    4.139 closest distance to " O   HOH Z 272 " =    2.146
peak=    4.128 closest distance to " CB  ASN A 285 " =    0.929
peak=    4.095 closest distance to " O   HOH Z 316 " =    2.559
peak=    4.080 closest distance to " CB  GLN A 223 " =    1.416
peak=    4.075 closest distance to " CB  PRO A 198 " =    1.131
peak=    4.075 closest distance to " O   HOH Z 102 " =    1.443
peak=    4.052 closest distance to " O   HOH Z 133 " =    1.844
peak=    4.028 closest distance to " CB  GLN A 183 " =    1.313
peak=    4.026 closest distance to " OG ASER A 164 " =    0.805
peak=    4.023 closest distance to " CA  SER A  12 " =    1.352
peak=    4.009 closest distance to " CA  TYR A  30 " =    0.969
peak=    4.008 closest distance to " O   HOH Z 137 " =    1.996
peak=    3.984 closest distance to " O   HOH Z 394 " =    1.855
peak=    3.983 closest distance to " O   HOH Z 263 " =    1.500
peak=    3.974 closest distance to " N   VAL A 121 " =    0.860
peak=    3.971 closest distance to " CB  SER A  63 " =    1.360
peak=    3.971 closest distance to " O  BHOH Z 338 " =    1.165
peak=    3.970 closest distance to " CD  ARG A 269 " =    1.063
peak=    3.961 closest distance to " O   HOH Z 133 " =    1.978
peak=    3.944 closest distance to " OD1 ASN A  60 " =    1.115
peak=    3.940 closest distance to " N   LYS A 166 " =    0.989
peak=    3.937 closest distance to " OG ASER A 134 " =    1.395
peak=    3.922 closest distance to " O   GLY A  91 " =    1.306
peak=    3.913 closest distance to " CE1 HIS A 108 " =    1.127
peak=    3.905 closest distance to " O   HOH Z   9 " =    2.297
peak=    3.896 closest distance to " O   HOH Z 146 " =    1.367
peak=    3.895 closest distance to " O   HOH Z 395 " =    1.494
peak=    3.894 closest distance to " CD2 LEU A   5 " =    1.195
peak=    3.894 closest distance to " CA  ALA A 248 " =    1.184
peak=    3.871 closest distance to " CG1 ILE A 120 " =    1.056
peak=    3.868 closest distance to " CE  LYS A 119 " =    1.353
peak=    3.868 closest distance to " CB  GLN A  58 " =    0.931
peak=    3.857 closest distance to " O   HOH Z 202 " =    1.252
peak=    3.857 closest distance to " O   ASP A 132 " =    3.821
peak=    3.855 closest distance to " O   HOH Z 128 " =    1.360
peak=    3.848 closest distance to " O   HOH Z 163 " =    1.723
peak=    3.844 closest distance to " O   HOH Z 117 " =    1.060
peak=    3.840 closest distance to " CB  VAL A 265 " =    1.278
peak=    3.822 closest distance to " O   HOH Z 189 " =    2.823
peak=    3.816 closest distance to " O   HOH Z 232 " =    2.225
peak=    3.815 closest distance to " O   ALA A  84 " =    1.200
peak=    3.812 closest distance to " ND1 HIS A  81 " =    1.376
peak=    3.809 closest distance to " CA  LEU A 282 " =    1.177
peak=    3.807 closest distance to " O   HOH Z 214 " =    1.230
peak=    3.789 closest distance to " CB  ALA A 244 " =    1.091
peak=    3.779 closest distance to " O   HOH Z 132 " =    1.326
peak=    3.774 closest distance to " CB  SER A  26 " =    0.956
peak=    3.772 closest distance to " CB  VAL A 230 " =    1.225
peak=    3.758 closest distance to " NH2BARG A 102 " =    0.888
peak=    3.741 closest distance to " O   HOH Z 369 " =    1.992
peak=    3.738 closest distance to " N   HIS A 108 " =    1.912
peak=    3.735 closest distance to " NZ  LYS A  76 " =    1.095
peak=    3.734 closest distance to " O   HOH Z 406 " =    1.751
peak=    3.726 closest distance to " CD2 LEU A 255 " =    1.238
peak=    3.725 closest distance to " O   HOH Z  85 " =    2.040
peak=    3.723 closest distance to " O   HOH Z  66 " =    2.305
peak=    3.719 closest distance to " CB BVAL A  41 " =    1.154
peak=    3.718 closest distance to " CD BLYS A 290 " =    0.984
peak=    3.709 closest distance to " O   HOH Z 301 " =    1.562
peak=    3.706 closest distance to " C   GLY A  80 " =    1.220
peak=    3.695 closest distance to " CG  GLN A  11 " =    1.425
peak=    3.694 closest distance to " O   HOH Z 141 " =    1.670
peak=    3.693 closest distance to " CB  PHE A  61 " =    0.978
peak=    3.675 closest distance to " CB  ALA A 100 " =    1.453
peak=    3.673 closest distance to " CD  LYS A 119 " =    1.215
peak=    3.668 closest distance to " O   HOH Z 130 " =    1.202
peak=    3.656 closest distance to " O   HOH Z 416 " =    1.327
peak=    3.651 closest distance to " CB  ALA A  34 " =    1.054
peak=    3.651 closest distance to " N   TRP A 177 " =    1.775
peak=    3.640 closest distance to " O   HOH Z 108 " =    1.101
peak=    3.640 closest distance to " OE1 GLU A   2 " =    1.843
peak=    3.637 closest distance to " O   PHE A  61 " =    1.231
peak=    3.636 closest distance to " O   HOH Z  52 " =    1.353
peak=    3.629 closest distance to " CB  GLU A 277 " =    1.118
peak=    3.627 closest distance to " NE2 GLN A  11 " =    1.056
peak=    3.624 closest distance to " OG  SER A  62 " =    3.644
peak=    3.624 closest distance to " O   HOH Z 183 " =    1.703
peak=    3.624 closest distance to " N   ASN A 110 " =    1.314
peak=    3.623 closest distance to " CG2 VAL A  67 " =    1.023
peak=    3.623 closest distance to " O   HOH Z 277 " =    2.387
peak=    3.622 closest distance to " O   HOH Z 414 " =    1.522
peak=    3.614 closest distance to " O   HOH Z 336 " =    1.836
peak=    3.613 closest distance to " CB  GLN A  88 " =    1.241
peak=    3.613 closest distance to " O   HOH Z 273 " =    2.551
peak=    3.607 closest distance to " O   LYS A 289 " =    1.051
peak=    3.605 closest distance to " O   HOH Z 387 " =    2.612
peak=    3.605 closest distance to " CG2 ILE A 234 " =    0.943
peak=    3.602 closest distance to " O   HOH Z 352 " =    1.365
peak=    3.596 closest distance to " O   HOH Z 403 " =    1.991
peak=    3.586 closest distance to " O   HOH Z 427 " =    3.368
peak=    3.584 closest distance to " O   HOH Z 196 " =    1.512
peak=    3.575 closest distance to " O   HOH Z  68 " =    1.878
peak=    3.574 closest distance to " CD  LYS A 166 " =    1.638
peak=    3.564 closest distance to " N   ASN A  39 " =    1.315
peak=    3.556 closest distance to " CA  TRP A  85 " =    1.033
peak=    3.555 closest distance to " CA  ARG A 195 " =    1.190
peak=    3.548 closest distance to " CB  TYR A 169 " =    0.838
peak=    3.538 closest distance to " OD1 ASN A 301 " =    1.239
peak=    3.532 closest distance to " CG1 ILE A  33 " =    1.441
peak=    3.531 closest distance to " NE2 GLN A  89 " =    1.207
peak=    3.528 closest distance to " NH1 ARG A  14 " =    1.101
peak=    3.527 closest distance to " CB  ALA A 256 " =    1.056
peak=    3.524 closest distance to " OD2 ASP A 286 " =    2.811
peak=    3.523 closest distance to " O   HOH Z 261 " =    1.794
peak=    3.523 closest distance to " O   HOH Z 128 " =    2.061
peak=    3.519 closest distance to " CB  TRP A 266 " =    1.039
peak=    3.519 closest distance to " O   VAL A  72 " =    1.215
peak=    3.513 closest distance to " ND2 ASN A 209 " =    1.688
peak=    3.511 closest distance to " O   HOH Z  88 " =    3.619
peak=    3.506 closest distance to " CB  ASN A 187 " =    1.192
peak=    3.505 closest distance to " O   HOH Z 217 " =    1.610
peak=    3.496 closest distance to " CB  THR A  31 " =    1.413
peak=    3.488 closest distance to " O   HOH Z  63 " =    1.614
peak=    3.487 closest distance to " O   HOH Z 130 " =    2.438
peak=    3.486 closest distance to " CB  ALA A   1 " =    1.363
peak=    3.480 closest distance to " CB  ASN A 148 " =    1.151
peak=    3.477 closest distance to " O   HOH Z 225 " =    1.905
peak=    3.475 closest distance to " O   HOH Z 400 " =    0.805
peak=    3.472 closest distance to " CA  ILE A 263 " =    1.038
peak=    3.468 closest distance to " CA  THR A 246 " =    1.105
peak=    3.466 closest distance to " CA  ALA A 160 " =    0.916
peak=    3.464 closest distance to " CG1BVAL A  72 " =    1.704
peak=    3.459 closest distance to " O   HOH Z 252 " =    1.491
peak=    3.458 closest distance to " O   SER A  62 " =    1.039
peak=    3.457 closest distance to " CB  ILE A 199 " =    1.199
peak=    3.457 closest distance to " CD1 LEU A 222 " =    0.939
peak=    3.457 closest distance to " NZ  LYS A 117 " =    3.183
peak=    3.449 closest distance to " O   HOH Z 258 " =    2.924
peak=    3.449 closest distance to " O   HOH Z 236 " =    1.628
peak=    3.440 closest distance to " O   HOH Z  39 " =    1.759
peak=    3.436 closest distance to " O   HOH Z 136 " =    1.416
peak=    3.434 closest distance to " CA  LYS A 117 " =    1.297
peak=    3.432 closest distance to " CA  LEU A 101 " =    1.446
peak=    3.428 closest distance to " CG2 THR A 251 " =    1.296
peak=    3.427 closest distance to " ND1 HIS A  81 " =    0.998
peak=    3.417 closest distance to " CG2 THR A 221 " =    1.065
peak=    3.414 closest distance to " NH1 ARG A 269 " =    0.951
peak=    3.410 closest distance to " NH2 ARG A 156 " =    1.136
peak=    3.409 closest distance to " O   HOH Z  98 " =    1.941
peak=    3.398 closest distance to " OD1 ASP A 238 " =    0.867
peak=    3.398 closest distance to " O   HOH Z  54 " =    1.117
peak=    3.391 closest distance to " CA  GLU A 152 " =    0.980
peak=    3.390 closest distance to " CB  ASN A 127 " =    0.837
peak=    3.388 closest distance to " CB  TRP A 179 " =    1.908
peak=    3.387 closest distance to " CB  SER A 273 " =    0.900
peak=    3.384 closest distance to " O   HOH Z 437 " =    2.613
peak=    3.383 closest distance to " N   TYR A  15 " =    0.888
peak=    3.382 closest distance to " O   HOH Z 418 " =    3.339
peak=    3.377 closest distance to " CB  SER A  28 " =    1.081
peak=    3.376 closest distance to " CG  PHE A 218 " =    1.037
peak=    3.375 closest distance to " CB  GLN A 194 " =    0.825
peak=    3.373 closest distance to " O   HOH Z  99 " =    1.489
peak=    3.370 closest distance to " CA  ALA A 100 " =    1.151
peak=    3.370 closest distance to " CD  ARG A  36 " =    1.135
peak=    3.364 closest distance to " O   HOH Z  47 " =    1.574
peak=    3.364 closest distance to " O   HOH Z 174 " =    2.110
peak=    3.363 closest distance to " CG2 THR A 220 " =    0.782
peak=    3.361 closest distance to " CG2 VAL A  78 " =    0.972
peak=    3.360 closest distance to " O   HOH Z 326 " =    1.408
peak=    3.358 closest distance to " OD1 ASP A 162 " =    1.136
peak=    3.356 closest distance to " O   HOH Z  92 " =    1.195
peak=    3.356 closest distance to " CG1 VAL A 174 " =    1.264
peak=    3.355 closest distance to " OE1 GLN A  58 " =    5.885
peak=    3.355 closest distance to " O   HOH Z 426 " =    3.197
peak=    3.350 closest distance to " CD  LYS A 289 " =    4.048
peak=    3.349 closest distance to " CB  SER A 141 " =    1.022
peak=    3.346 closest distance to " CD1 TRP A 274 " =    1.073
peak=    3.344 closest distance to " O   HOH Z 261 " =    1.930
peak=    3.342 closest distance to " CB  ALA A 114 " =    1.253
peak=    3.336 closest distance to " CG1 VAL A 153 " =    1.186
peak=    3.331 closest distance to " O   HOH Z 192 " =    1.422
peak=    3.329 closest distance to " O   HOH Z 149 " =    2.200
peak=    3.328 closest distance to " CD2 HIS A  81 " =    1.445
peak=    3.328 closest distance to " O   HOH Z 118 " =    1.597
peak=    3.326 closest distance to " O   HOH Z 347 " =    1.107
peak=    3.325 closest distance to " O   HOH Z 418 " =    1.435
peak=    3.325 closest distance to " CG  LEU A 167 " =    1.050
peak=    3.325 closest distance to " O   HOH Z 363 " =    1.013
peak=    3.323 closest distance to " CB  LYS A  76 " =    1.002
peak=    3.319 closest distance to " CD  LYS A 289 " =    1.105
peak=    3.317 closest distance to " C   VAL A 265 " =    1.087
peak=    3.313 closest distance to " CE  MET A  93 " =    1.532
peak=    3.312 closest distance to " O   HOH Z 374 " =    2.600
peak=    3.311 closest distance to " CB  VAL A 202 " =    1.531
peak=    3.311 closest distance to " O   HOH Z 433 " =    1.984
peak=    3.311 closest distance to " CB  MET A  47 " =    1.093
peak=    3.310 closest distance to " O   HOH Z 109 " =    2.075
peak=    3.307 closest distance to " O   HOH Z 132 " =    2.787
peak=    3.305 closest distance to " O   ASP A 124 " =    1.641
peak=    3.304 closest distance to " CB  ALA A  71 " =    1.159
peak=    3.301 closest distance to " O   HOH Z  42 " =    2.216
peak=    3.299 closest distance to " O   HOH Z 240 " =    2.005
peak=    3.299 closest distance to " CA  GLY A 196 " =    0.948
peak=    3.296 closest distance to " O   HOH Z 424 " =    3.330
peak=    3.293 closest distance to " O   HOH Z 344 " =    2.907
peak=    3.292 closest distance to " O   HOH Z 408 " =    1.464
peak=    3.291 closest distance to " O   HOH Z  61 " =    1.305
peak=    3.289 closest distance to " O   HOH Z 404 " =    2.195
peak=    3.288 closest distance to " N   ALA A 256 " =    1.007
peak=    3.287 closest distance to " O   HOH Z 345 " =    2.908
peak=    3.287 closest distance to " CG  PRO A 243 " =    1.271
peak=    3.277 closest distance to " CB  ALA A 242 " =    1.037
peak=    3.276 closest distance to " NH1AARG A 145 " =    1.013
peak=    3.275 closest distance to " C   SER A  32 " =    1.119
peak=    3.272 closest distance to " OG  SER A  22 " =    2.817
peak=    3.269 closest distance to " CA  ALA A 295 " =    1.038
peak=    3.268 closest distance to " CB  ARG A 190 " =    1.763
peak=    3.265 closest distance to " CA  HIS A 115 " =    0.926
peak=    3.264 closest distance to " O   HOH Z  30 " =    1.421
peak=    3.264 closest distance to " CB  TRP A 179 " =    1.269
peak=    3.262 closest distance to " O   HOH Z 327 " =    3.318
peak=    3.261 closest distance to " CB  GLU A 128 " =    1.179
peak=    3.261 closest distance to " OXT GLY A 302 " =    4.296
peak=    3.258 closest distance to " CB  GLN A 103 " =    0.939
peak=    3.257 closest distance to " CA  VAL A 126 " =    1.080
peak=    3.256 closest distance to " CA  TYR A 116 " =    1.449
peak=    3.255 closest distance to " CB  ASP A 140 " =    0.770
peak=    3.251 closest distance to " O   HOH Z 291 " =    1.414
peak=    3.251 closest distance to " O   HOH Z 332 " =    1.689
peak=    3.250 closest distance to " O   SER A 164 " =    1.100
peak=    3.249 closest distance to " O   ALA A 165 " =    1.170
peak=    3.248 closest distance to " O   HOH Z 162 " =    1.640
peak=    3.243 closest distance to " O   HOH Z 361 " =    2.878
peak=    3.242 closest distance to " CB  VAL A 296 " =    1.204
peak=    3.242 closest distance to " O   HOH Z 117 " =    1.572
peak=    3.238 closest distance to " O   HOH Z 417 " =    1.083
peak=    3.237 closest distance to " CB  GLU A 175 " =    1.247
peak=    3.236 closest distance to " CE1 TYR A 186 " =    1.401
peak=    3.235 closest distance to " CA  THR A 294 " =    2.017
peak=    3.233 closest distance to " O   HOH Z 123 " =    2.066
peak=    3.229 closest distance to " NZ  LYS A 166 " =    3.250
peak=    3.226 closest distance to " O   HOH Z 214 " =    2.975
peak=    3.214 closest distance to " CD2 TRP A 179 " =    1.261
peak=    3.211 closest distance to " CD1 PHE A  61 " =    1.155
peak=    3.210 closest distance to " CA  PRO A 243 " =    0.882
peak=    3.205 closest distance to " O   HOH Z 359 " =    2.107
peak=    3.203 closest distance to " O   HOH Z  62 " =    1.685
peak=    3.193 closest distance to " O   HOH Z 189 " =    3.207
peak=    3.193 closest distance to " O   SER A  87 " =    2.343
peak=    3.192 closest distance to " CB  LEU A 228 " =    1.396
peak=    3.190 closest distance to " O   HOH Z 204 " =    1.293
peak=    3.189 closest distance to " CZ  PHE A 218 " =    1.105
peak=    3.189 closest distance to " N   THR A  42 " =    1.289
peak=    3.188 closest distance to " O   HOH Z 243 " =    1.048
peak=    3.188 closest distance to " CG  PRO A 213 " =    1.335
peak=    3.188 closest distance to " CA  MET A  40 " =    1.090
peak=    3.187 closest distance to " O   HOH Z 185 " =    1.811
peak=    3.184 closest distance to " O   HOH Z 156 " =    2.249
peak=    3.177 closest distance to " O   HOH Z  78 " =    2.556
peak=    3.174 closest distance to " CD  ARG A  66 " =    1.373
peak=    3.173 closest distance to " CG  ARG A 269 " =    0.984
peak=    3.163 closest distance to " O   HOH Z 303 " =    2.241
peak=    3.163 closest distance to " O   HOH Z 145 " =    2.111
peak=    3.162 closest distance to " O   HOH Z 276 " =    1.397
peak=    3.159 closest distance to " OD2 ASP A  50 " =    1.179
peak=    3.159 closest distance to " O   HOH Z 203 " =    1.737
peak=    3.156 closest distance to " N   GLU A  53 " =    1.556
peak=    3.151 closest distance to " O   HOH Z  94 " =    1.943
peak=    3.151 closest distance to " CH2 TRP A 274 " =    2.230
peak=    3.147 closest distance to " O   HOH Z 425 " =    1.396
peak=    3.146 closest distance to " O   HOH Z  22 " =    2.299
peak=    3.144 closest distance to " O   HOH Z 126 " =    2.395
peak=    3.144 closest distance to " CA  GLN A  11 " =    1.129
peak=    3.142 closest distance to " CG  LYS A 119 " =    1.123
peak=    3.142 closest distance to " CB  ALA A  34 " =    0.880
peak=    3.138 closest distance to " NH2BARG A 145 " =    2.291
peak=    3.138 closest distance to " NH2BARG A 145 " =    1.900
peak=    3.138 closest distance to " O   HOH Z   1 " =    3.162
peak=    3.123 closest distance to " OG BSER A 258 " =    2.684
peak=    3.123 closest distance to " O   HOH Z  89 " =    3.519
peak=    3.122 closest distance to " O   HOH Z 114 " =    1.527
peak=    3.119 closest distance to " O   THR A  31 " =    1.634
peak=    3.112 closest distance to " CA  ASP A 191 " =    0.932
peak=    3.111 closest distance to " O   THR A 251 " =    1.388
peak=    3.111 closest distance to " O   HOH Z 423 " =    1.833
peak=    3.108 closest distance to " O   HOH Z  49 " =    2.500
peak=    3.107 closest distance to " CB  ALA A 129 " =    0.923
peak=    3.106 closest distance to " CB  ASN A 217 " =    1.851
peak=    3.103 closest distance to " O   HOH Z 334 " =    3.054
peak=    3.100 closest distance to " CD  ARG A 159 " =    0.762
peak=    3.099 closest distance to " O   HOH Z 368 " =    3.855
peak=    3.097 closest distance to " CB  ALA A 291 " =    1.257
peak=    3.096 closest distance to " N   GLY A 111 " =    1.216
peak=    3.095 closest distance to " O   HOH Z 250 " =    1.527
peak=    3.087 closest distance to " O   HOH Z  90 " =    3.299
peak=    3.085 closest distance to " O   HOH Z 364 " =    2.246
peak=    3.076 closest distance to " O   HOH Z 339 " =    1.152
peak=    3.067 closest distance to " CA  LEU A   5 " =    0.988
peak=    3.062 closest distance to " O   HOH Z 155 " =    2.625
peak=    3.058 closest distance to " O   HOH Z 279 " =    2.277
peak=    3.058 closest distance to " CD  LYS A 119 " =    2.078
peak=    3.050 closest distance to " O   HOH Z 193 " =    2.205
peak=    3.042 closest distance to " O   HOH Z  44 " =    2.375
peak=    3.018 closest distance to " O   HOH Z  44 " =    3.219

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 215         
Filter by distance & map next to the model:
   mapped sites are within: 0.637 - 5.430
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 214 from: 215
   mapped sites are within: 0.753 - 5.430

peak=   -4.933 closest distance to " CG2 VAL A 230 " =    0.913
peak=   -4.873 closest distance to " O   HOH Z  13 " =    1.142
peak=   -4.609 closest distance to " O   HOH Z 166 " =    1.704
peak=   -4.522 closest distance to " O   HOH Z  52 " =    2.196
peak=   -4.477 closest distance to " CA  SER A 164 " =    1.619
peak=   -4.412 closest distance to " NH2 ARG A  66 " =    1.301
peak=   -4.322 closest distance to " C   ASN A 285 " =    2.451
peak=   -4.251 closest distance to " O   HOH Z 151 " =    1.064
peak=   -4.237 closest distance to " O   HOH Z 196 " =    2.352
peak=   -4.215 closest distance to " O   VAL A 121 " =    0.996
peak=   -4.203 closest distance to " CG  ARG A 138 " =    0.842
peak=   -4.165 closest distance to " CD1 PHE A  59 " =    1.849
peak=   -4.162 closest distance to " OG ASER A 134 " =    1.058
peak=   -4.125 closest distance to " O   HOH Z  37 " =    1.021
peak=   -4.086 closest distance to " O   HOH Z 221 " =    1.156
peak=   -4.083 closest distance to " CG  PRO A 243 " =    1.480
peak=   -4.052 closest distance to " CG  ASP A 231 " =    0.768
peak=   -4.044 closest distance to " NE  ARG A 138 " =    1.348
peak=   -4.035 closest distance to " CD2 PHE A  59 " =    2.518
peak=   -4.015 closest distance to " O   HOH Z 423 " =    2.478
peak=   -3.985 closest distance to " CA  ALA A 114 " =    1.093
peak=   -3.965 closest distance to " C   GLY A  91 " =    1.519
peak=   -3.959 closest distance to " C   VAL A 265 " =    0.930
peak=   -3.933 closest distance to " O   LEU A 300 " =    2.520
peak=   -3.929 closest distance to " O   HOH Z 430 " =    1.306
peak=   -3.907 closest distance to " NE2 GLN A  88 " =    0.935
peak=   -3.893 closest distance to " O   HOH Z 120 " =    1.026
peak=   -3.890 closest distance to " CA  SER A 276 " =    1.361
peak=   -3.882 closest distance to " N   ALA A 226 " =    2.018
peak=   -3.876 closest distance to " O   HOH Z 222 " =    1.156
peak=   -3.868 closest distance to " OG  SER A  32 " =    1.256
peak=   -3.848 closest distance to " O   HOH Z 380 " =    4.456
peak=   -3.790 closest distance to " CD1 TRP A 179 " =    0.984
peak=   -3.757 closest distance to " O   TYR A  15 " =    1.511
peak=   -3.754 closest distance to " CE3 TRP A  70 " =    1.764
peak=   -3.752 closest distance to " OG1 THR A   4 " =    1.749
peak=   -3.729 closest distance to " N   VAL A  72 " =    0.975
peak=   -3.721 closest distance to " NH1BARG A 190 " =    2.319
peak=   -3.709 closest distance to " OE2 GLU A   2 " =    1.575
peak=   -3.700 closest distance to " N   GLN A  58 " =    1.836
peak=   -3.687 closest distance to " O   HOH Z 266 " =    4.487
peak=   -3.681 closest distance to " SG  CYS A 254 " =    3.140
peak=   -3.675 closest distance to " O   HOH Z 208 " =    1.269
peak=   -3.667 closest distance to " O   HOH Z  38 " =    1.454
peak=   -3.654 closest distance to " O   ALA A 161 " =    1.231
peak=   -3.653 closest distance to " O   HOH Z 275 " =    1.396
peak=   -3.653 closest distance to " O   HOH Z 252 " =    1.041
peak=   -3.650 closest distance to " N   THR A 235 " =    1.200
peak=   -3.649 closest distance to " O   HOH Z  92 " =    1.188
peak=   -3.644 closest distance to " OD1 ASN A 301 " =    0.866
peak=   -3.635 closest distance to " O   HOH Z 351 " =    1.476
peak=   -3.632 closest distance to " O   PRO A 198 " =    1.276
peak=   -3.632 closest distance to " N   ARG A 275 " =    1.053
peak=   -3.627 closest distance to " CD  LYS A 289 " =    2.469
peak=   -3.622 closest distance to " O   HOH Z 158 " =    1.772
peak=   -3.622 closest distance to " CG  TYR A 169 " =    2.165
peak=   -3.619 closest distance to " O   HOH Z 396 " =    1.612
peak=   -3.578 closest distance to " NE1 TRP A 150 " =    2.241
peak=   -3.571 closest distance to " OG ASER A 164 " =    0.811
peak=   -3.569 closest distance to " O   GLN A  11 " =    0.964
peak=   -3.551 closest distance to " CG2AVAL A  41 " =    2.801
peak=   -3.550 closest distance to " CD2 PHE A  61 " =    2.032
peak=   -3.546 closest distance to " CA  ASP A  27 " =    2.428
peak=   -3.545 closest distance to " NH2 ARG A  36 " =    1.130
peak=   -3.538 closest distance to " CA  TYR A  68 " =    2.700
peak=   -3.526 closest distance to " CG2 THR A 182 " =    2.327
peak=   -3.522 closest distance to " O   SER A  95 " =    1.873
peak=   -3.521 closest distance to " OG  SER A  97 " =    2.229
peak=   -3.511 closest distance to " NZ  LYS A  76 " =    2.054
peak=   -3.508 closest distance to " CA  ASN A 127 " =    1.001
peak=   -3.501 closest distance to " CD1 TRP A  85 " =    1.117
peak=   -3.493 closest distance to " O   HOH Z  69 " =    0.753
peak=   -3.491 closest distance to " O   HOH Z 269 " =    3.860
peak=   -3.488 closest distance to " CG1 VAL A 296 " =    1.389
peak=   -3.484 closest distance to " N   ASP A 272 " =    1.252
peak=   -3.483 closest distance to " O   HOH Z 385 " =    3.835
peak=   -3.480 closest distance to " O   VAL A  67 " =    2.630
peak=   -3.475 closest distance to " O   VAL A  67 " =    2.608
peak=   -3.468 closest distance to " O   HOH Z 131 " =    0.768
peak=   -3.467 closest distance to " N   GLY A  17 " =    1.546
peak=   -3.462 closest distance to " N   ASP A 286 " =    1.221
peak=   -3.461 closest distance to " O   HOH Z  93 " =    1.465
peak=   -3.459 closest distance to " CB  ALA A 161 " =    2.514
peak=   -3.454 closest distance to " O   HOH Z 274 " =    2.750
peak=   -3.452 closest distance to " O   HOH Z 121 " =    3.632
peak=   -3.451 closest distance to " CE3 TRP A 150 " =    2.239
peak=   -3.451 closest distance to " O   HOH Z 407 " =    3.086
peak=   -3.445 closest distance to " OE1 GLN A 194 " =    1.343
peak=   -3.443 closest distance to " O   HOH Z 234 " =    4.412
peak=   -3.440 closest distance to " O   HOH Z 185 " =    2.135
peak=   -3.437 closest distance to " O   HOH Z  71 " =    0.941
peak=   -3.433 closest distance to " O   HOH Z 189 " =    1.676
peak=   -3.428 closest distance to " O   HOH Z  46 " =    0.843
peak=   -3.423 closest distance to " C   THR A 279 " =    1.140
peak=   -3.422 closest distance to " CZ  TYR A 169 " =    1.852
peak=   -3.418 closest distance to " O   HOH Z 292 " =    4.316
peak=   -3.413 closest distance to " CA  VAL A 197 " =    1.018
peak=   -3.412 closest distance to " CE  MET A 105 " =    2.311
peak=   -3.409 closest distance to " N   LYS A 166 " =    1.848
peak=   -3.405 closest distance to " CD2 TYR A 293 " =    2.013
peak=   -3.403 closest distance to " CG  GLN A 103 " =    2.361
peak=   -3.402 closest distance to " N   ALA A  43 " =    2.454
peak=   -3.402 closest distance to " OH  TYR A 169 " =    0.933
peak=   -3.396 closest distance to " N   SER A 134 " =    1.223
peak=   -3.389 closest distance to " CD2 LEU A 237 " =    2.393
peak=   -3.388 closest distance to " C   HIS A 108 " =    1.133
peak=   -3.381 closest distance to " O   TRP A 179 " =    1.823
peak=   -3.379 closest distance to " OG  SER A 206 " =    1.684
peak=   -3.378 closest distance to " CG  GLU A   2 " =    1.213
peak=   -3.373 closest distance to " CB  ALA A 114 " =    2.425
peak=   -3.370 closest distance to " O   GLY A 118 " =    2.020
peak=   -3.370 closest distance to " O   LEU A 143 " =    1.244
peak=   -3.369 closest distance to " CD2 LEU A 237 " =    2.657
peak=   -3.368 closest distance to " O   HOH Z 151 " =    1.650
peak=   -3.367 closest distance to " O   HOH Z 124 " =    1.457
peak=   -3.363 closest distance to " CA  GLY A  98 " =    2.177
peak=   -3.362 closest distance to " CA  ASP A 298 " =    1.038
peak=   -3.360 closest distance to " OG BSER A 134 " =    1.446
peak=   -3.356 closest distance to " OG1 THR A  82 " =    1.530
peak=   -3.351 closest distance to " CD2 TYR A  30 " =    2.789
peak=   -3.349 closest distance to " CA  GLY A 203 " =    2.174
peak=   -3.340 closest distance to " N   GLY A  75 " =    1.319
peak=   -3.337 closest distance to " O   HOH Z 118 " =    4.394
peak=   -3.335 closest distance to " OG  SER A  87 " =    1.528
peak=   -3.328 closest distance to " CG  ASP A  50 " =    1.912
peak=   -3.324 closest distance to " O   HOH Z 423 " =    1.159
peak=   -3.320 closest distance to " O   HOH Z 414 " =    2.608
peak=   -3.320 closest distance to " O   ASP A 171 " =    1.028
peak=   -3.316 closest distance to " O  BHOH Z 338 " =    1.195
peak=   -3.313 closest distance to " CD1 LEU A  96 " =    2.116
peak=   -3.311 closest distance to " CB  ALA A 100 " =    1.811
peak=   -3.310 closest distance to " O   HOH Z 325 " =    1.530
peak=   -3.305 closest distance to " O   HOH Z 126 " =    2.122
peak=   -3.300 closest distance to " O   HOH Z 100 " =    1.014
peak=   -3.299 closest distance to " O   HOH Z  46 " =    1.387
peak=   -3.298 closest distance to " CD1 LEU A 228 " =    2.393
peak=   -3.297 closest distance to " O   HOH Z  60 " =    2.108
peak=   -3.297 closest distance to " O   HOH Z 210 " =    2.077
peak=   -3.296 closest distance to " O   PHE A 218 " =    1.308
peak=   -3.295 closest distance to " CE BMET A  47 " =    1.375
peak=   -3.295 closest distance to " CD  GLU A 236 " =    0.962
peak=   -3.293 closest distance to " NH2AARG A 275 " =    4.946
peak=   -3.292 closest distance to " O   VAL A 197 " =    1.290
peak=   -3.292 closest distance to " O   HOH Z 179 " =    2.252
peak=   -3.291 closest distance to " OD2 ASP A 171 " =    1.799
peak=   -3.284 closest distance to " O   HOH Z  97 " =    0.840
peak=   -3.283 closest distance to " O   HOH Z  53 " =    2.061
peak=   -3.278 closest distance to " O   HOH Z 193 " =    1.288
peak=   -3.272 closest distance to " C   ASP A 132 " =    1.847
peak=   -3.269 closest distance to " CG2 ILE A  49 " =    2.559
peak=   -3.264 closest distance to " O   HOH Z 392 " =    1.642
peak=   -3.262 closest distance to " O   LEU A  25 " =    0.869
peak=   -3.259 closest distance to " O   HOH Z 407 " =    1.258
peak=   -3.253 closest distance to " O   HOH Z 198 " =    1.298
peak=   -3.251 closest distance to " ND1 HIS A  81 " =    1.201
peak=   -3.249 closest distance to " O   HOH Z  25 " =    2.107
peak=   -3.239 closest distance to " OD1 ASP A 298 " =    2.226
peak=   -3.232 closest distance to " O   HOH Z 384 " =    1.811
peak=   -3.229 closest distance to " OE2 GLU A  53 " =    1.075
peak=   -3.223 closest distance to " O   HOH Z 414 " =    1.556
peak=   -3.222 closest distance to " O   HOH Z 412 " =    5.414
peak=   -3.219 closest distance to " O   HOH Z 341 " =    1.121
peak=   -3.216 closest distance to " O   HOH Z 139 " =    3.681
peak=   -3.213 closest distance to " CG  ARG A 219 " =    2.338
peak=   -3.206 closest distance to " O   HOH Z 171 " =    2.329
peak=   -3.205 closest distance to " NE  ARG A 156 " =    1.825
peak=   -3.199 closest distance to " O   HOH Z 410 " =    2.255
peak=   -3.197 closest distance to " O   HOH Z 422 " =    1.081
peak=   -3.197 closest distance to " CB  GLN A  73 " =    0.926
peak=   -3.196 closest distance to " O   HOH Z 277 " =    0.953
peak=   -3.193 closest distance to " O   HOH Z 272 " =    0.830
peak=   -3.189 closest distance to " CB  CYS A 254 " =    2.407
peak=   -3.187 closest distance to " O   HOH Z 191 " =    5.430
peak=   -3.185 closest distance to " CA  GLY A  23 " =    2.077
peak=   -3.185 closest distance to " CG  ARG A 269 " =    2.322
peak=   -3.183 closest distance to " O   HOH Z 231 " =    1.622
peak=   -3.182 closest distance to " NE1 TRP A 266 " =    2.212
peak=   -3.175 closest distance to " O   HOH Z 329 " =    2.973
peak=   -3.173 closest distance to " CB  LEU A 167 " =    1.956
peak=   -3.173 closest distance to " O   ASP A 191 " =    1.332
peak=   -3.170 closest distance to " ND2 ASN A  60 " =    1.487
peak=   -3.169 closest distance to " CB  PRO A 280 " =    2.263
peak=   -3.164 closest distance to " O   LYS A 289 " =    0.924
peak=   -3.163 closest distance to " CA  GLY A 133 " =    1.959
peak=   -3.161 closest distance to " N   ARG A 275 " =    1.278
peak=   -3.160 closest distance to " O   HOH Z 418 " =    1.554
peak=   -3.160 closest distance to " O   HOH Z 427 " =    1.454
peak=   -3.156 closest distance to " CE1 HIS A 115 " =    1.373
peak=   -3.155 closest distance to " O   HOH Z  29 " =    1.230
peak=   -3.145 closest distance to " CA  GLU A 277 " =    1.307
peak=   -3.141 closest distance to " OD1 ASN A 148 " =    1.482
peak=   -3.141 closest distance to " O   TYR A 116 " =    0.981
peak=   -3.134 closest distance to " C   ASN A 187 " =    1.895
peak=   -3.133 closest distance to " O   HOH Z  91 " =    2.259
peak=   -3.130 closest distance to " CB  SER A  26 " =    1.246
peak=   -3.124 closest distance to " CG1BVAL A  72 " =    2.036
peak=   -3.118 closest distance to " NE2 GLN A 223 " =    1.888
peak=   -3.116 closest distance to " O   HOH Z  55 " =    2.534
peak=   -3.115 closest distance to " ND2 ASN A  39 " =    1.281
peak=   -3.108 closest distance to " NE2 GLN A 278 " =    2.527
peak=   -3.099 closest distance to " CG1 VAL A 197 " =    2.418
peak=   -3.096 closest distance to " CE2 PHE A 218 " =    2.057
peak=   -3.096 closest distance to " O   ASN A 187 " =    1.471
peak=   -3.088 closest distance to " CD  PRO A 198 " =    1.036
peak=   -3.076 closest distance to " CD2 LEU A 167 " =    1.726
peak=   -3.075 closest distance to " CD  ARG A 219 " =    2.528
peak=   -3.066 closest distance to " O   HOH Z  87 " =    1.930
peak=   -3.066 closest distance to " OD2 ASP A 298 " =    1.070
peak=   -3.062 closest distance to " CD  GLN A  88 " =    0.822
peak=   -3.049 closest distance to " C   SER A 206 " =    1.543
peak=   -3.042 closest distance to " O   ASN A 215 " =    1.699
peak=   -3.033 closest distance to " O   HOH Z 109 " =    3.557
peak=   -3.031 closest distance to " O   HOH Z 174 " =    4.899
peak=   -3.019 closest distance to " O   HOH Z 146 " =    1.076

================= 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    :  0.4946 0.4950   6.296923e+00   6.285676e+00
   1_bss:  0.4874 0.4857   6.293828e+00   6.278296e+00
   1_xyz:  0.4285 0.4471   6.221232e+00   6.241777e+00
   1_adp:  0.3861 0.4355   6.167660e+00   6.230286e+00
   1_occ:  0.3858 0.4361   6.167379e+00   6.230880e+00
   2_bss:  0.3841 0.4322   6.168667e+00   6.230205e+00
   2_xyz:  0.3204 0.3851   6.039480e+00   6.159118e+00
   2_adp:  0.3042 0.3742   6.008475e+00   6.139685e+00
   2_occ:  0.3040 0.3742   6.008050e+00   6.139334e+00
   3_bss:  0.3025 0.3714   6.007476e+00   6.138260e+00
   3_xyz:  0.2422 0.3077   5.820111e+00   5.987707e+00
   3_adp:  0.2255 0.2901   5.762894e+00   5.936689e+00
   3_occ:  0.2254 0.2896   5.762092e+00   5.935640e+00
   4_bss:  0.2249 0.2880   5.760161e+00   5.931550e+00
   4_xyz:  0.1812 0.2339   5.560476e+00   5.756639e+00
   4_adp:  0.1672 0.2201   5.497668e+00   5.705241e+00
   4_occ:  0.1671 0.2199   5.497304e+00   5.704855e+00
   5_bss:  0.1673 0.2210   5.499758e+00   5.708456e+00
   5_xyz:  0.1438 0.1929   5.360455e+00   5.579439e+00
   5_adp:  0.1386 0.1876   5.332457e+00   5.551828e+00
   5_occ:  0.1385 0.1876   5.332363e+00   5.551988e+00
   5_bss:  0.1388 0.1879   5.334244e+00   5.553095e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   5.834  10.612   7.700   0.000   0.000   0.000
   1_xyz:  0.300  20.000   5.834  10.612   7.700   0.000   0.000   0.000
   1_adp:  0.300  20.000   5.834  10.612   7.700   0.000   0.000   0.000
   1_occ:  0.300  20.000   5.834  10.612   7.700   0.000   0.000   0.000
   2_bss:  0.293  28.368   2.801   6.876   5.018   0.000   0.000   0.000
   2_xyz:  0.293  28.368   2.801   6.876   5.018   0.000   0.000   0.000
   2_adp:  0.293  28.368   2.801   6.876   5.018   0.000   0.000   0.000
   2_occ:  0.293  28.368   2.801   6.876   5.018   0.000   0.000   0.000
   3_bss:  0.293  44.051   1.287   4.071   2.617   0.000   0.000   0.000
   3_xyz:  0.293  44.051   1.287   4.071   2.617   0.000   0.000   0.000
   3_adp:  0.293  44.051   1.287   4.071   2.617   0.000   0.000   0.000
   3_occ:  0.293  44.051   1.287   4.071   2.617   0.000   0.000   0.000
   4_bss:  0.315  44.052   0.533   2.718   1.472   0.000   0.000   0.000
   4_xyz:  0.315  44.052   0.533   2.718   1.472   0.000   0.000   0.000
   4_adp:  0.315  44.052   0.533   2.718   1.472   0.000   0.000   0.000
   4_occ:  0.315  44.052   0.533   2.718   1.472   0.000   0.000   0.000
   5_bss:  0.303  50.922   0.245   1.840   1.122   0.000   0.000   0.000
   5_xyz:  0.303  50.922   0.245   1.840   1.122   0.000   0.000   0.000
   5_adp:  0.303  50.922   0.245   1.840   1.122   0.000   0.000   0.000
   5_occ:  0.303  50.922   0.245   1.840   1.122   0.000   0.000   0.000
   5_bss:  0.320  54.220  -0.696   0.583   0.113   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  62.790 0.3569  0.4193    76797.032
   1_bss:  62.436 0.3595  0.5219    73717.894
   1_xyz:  55.161 0.4527  0.6529    60883.034
   1_adp:  52.553 0.4861  0.7640    57052.642
   1_occ:  52.608 0.4854  0.7623    57168.792
   2_bss:  52.388 0.4881  0.6925    56933.944
   2_xyz:  43.480 0.5999  0.8575    43482.423
   2_adp:  41.373 0.6257  0.8973    40395.575
   2_occ:  41.392 0.6254  0.8964    40367.999
   3_bss:  41.121 0.6286  0.8337    39964.212
   3_xyz:  32.432 0.7301  0.9367    25871.940
   3_adp:  29.741 0.7609  0.9512    22710.886
   3_occ:  29.725 0.7610  0.9510    22640.825
   4_bss:  29.547 0.7627  0.9165    22319.842
   4_xyz:  23.222 0.8291  0.9724    14236.836
   4_adp:  21.574 0.8461  0.9768    12657.192
   4_occ:  21.566 0.8462  0.9768    12645.757
   5_bss:  21.617 0.8459  0.9597    12758.976
   5_xyz:  18.442 0.8760  0.9755     9533.530
   5_adp:  17.663 0.8838  0.9748     9062.264
   5_occ:  17.663 0.8838  0.9748     9069.436
   5_bss:  17.689 0.8836  0.9687     9108.371
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.3664e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.3664e+01
   1_xyz:   1.728  0.013  0.107 18.324  0.007  4.120   1.4743e-01
   1_adp:   1.728  0.013  0.107 18.324  0.007  4.120   1.4743e-01
   1_occ:   1.728  0.013  0.107 18.324  0.007  4.120   1.4743e-01
   2_bss:   1.728  0.013  0.107 18.324  0.007  4.120   1.4743e-01
   2_xyz:   1.242  0.008  0.082 16.623  0.005  4.112   9.2058e-02
   2_adp:   1.242  0.008  0.082 16.623  0.005  4.112   9.2058e-02
   2_occ:   1.242  0.008  0.082 16.623  0.005  4.112   9.2058e-02
   3_bss:   1.242  0.008  0.082 16.623  0.005  4.112   9.2058e-02
   3_xyz:   1.149  0.008  0.085 15.801  0.004  4.130   7.5620e-02
   3_adp:   1.149  0.008  0.085 15.801  0.004  4.130   7.5620e-02
   3_occ:   1.149  0.008  0.085 15.801  0.004  4.130   7.5620e-02
   4_bss:   1.149  0.008  0.085 15.801  0.004  4.130   7.5620e-02
   4_xyz:   0.984  0.006  0.069 15.596  0.003  4.114   6.0471e-02
   4_adp:   0.984  0.006  0.069 15.596  0.003  4.114   6.0471e-02
   4_occ:   0.984  0.006  0.069 15.596  0.003  4.114   6.0471e-02
   5_bss:   0.984  0.006  0.069 15.596  0.003  4.114   6.0471e-02
   5_xyz:   0.952  0.006  0.073 15.143  0.003  4.120   5.6155e-02
   5_adp:   0.952  0.006  0.073 15.143  0.003  4.120   5.6155e-02
   5_occ:   0.952  0.006  0.073 15.143  0.003  4.120   5.6155e-02
   5_bss:   0.952  0.006  0.073 15.143  0.003  4.120   5.6155e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.855   6.9543e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.855   6.9543e+00
   1_xyz:  14.898  0.165  0.487 88.380  0.053  2.186   1.0041e-01
   1_adp:  14.898  0.165  0.487 88.380  0.053  2.186   1.0041e-01
   1_occ:  14.898  0.165  0.487 88.380  0.053  2.186   1.0041e-01
   2_bss:  14.898  0.165  0.487 88.380  0.053  2.186   1.0041e-01
   2_xyz:   9.062  0.089  0.301 86.130  0.040  2.100   6.3091e-02
   2_adp:   9.062  0.089  0.301 86.130  0.040  2.100   6.3091e-02
   2_occ:   9.062  0.089  0.301 86.130  0.040  2.100   6.3091e-02
   3_bss:   9.062  0.089  0.301 86.130  0.040  2.100   6.3091e-02
   3_xyz:   7.921  0.091  0.271 78.802  0.039  2.297   7.2038e-02
   3_adp:   7.921  0.091  0.271 78.802  0.039  2.297   7.2038e-02
   3_occ:   7.921  0.091  0.271 78.802  0.039  2.297   7.2038e-02
   4_bss:   7.921  0.091  0.271 78.802  0.039  2.297   7.2038e-02
   4_xyz:   7.184  0.046  0.232 88.704  0.032  2.244   3.6039e-02
   4_adp:   7.184  0.046  0.232 88.704  0.032  2.244   3.6039e-02
   4_occ:   7.184  0.046  0.232 88.704  0.032  2.244   3.6039e-02
   5_bss:   7.184  0.046  0.232 88.704  0.032  2.244   3.6039e-02
   5_xyz:   6.651  0.045  0.404 83.099  0.040  2.347   4.1971e-02
   5_adp:   6.651  0.045  0.404 83.099  0.040  2.347   4.1971e-02
   5_occ:   6.651  0.045  0.404 83.099  0.040  2.347   4.1971e-02
   5_bss:   6.651  0.045  0.404 83.099  0.040  2.347   4.1971e-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:  91.84   0.00  14.97  78.06   0.00  12.83  91.84   0.00  26.63
   1_occ:  91.84   0.00  14.97  78.06   0.00  12.83  91.84   0.00  26.63
   2_bss:  91.84   0.00  14.97  78.06   0.00  12.83  91.84   0.00  26.63
   2_xyz:  91.84   0.00  14.97  78.06   0.00  12.83  91.84   0.00  26.63
   2_adp:  91.49   0.00  15.06  76.43   0.00  12.30  91.49   0.00  30.13
   2_occ:  91.49   0.00  15.06  76.43   0.00  12.30  91.49   0.00  30.13
   3_bss:  91.49   0.00  15.06  76.43   0.00  12.30  91.49   0.00  30.13
   3_xyz:  91.49   0.00  15.06  76.43   0.00  12.30  91.49   0.00  30.13
   3_adp:  90.12   0.00  14.92  75.10   0.00  11.27  90.12   2.89  34.76
   3_occ:  90.12   0.00  14.92  75.10   0.00  11.27  90.12   2.89  34.76
   4_bss:  90.12   0.00  14.92  75.10   0.00  11.27  90.12   2.89  34.76
   4_xyz:  90.12   0.00  14.92  75.10   0.00  11.27  90.12   2.89  34.76
   4_adp:  98.96   0.00  15.76  98.96   0.00  11.01  90.98   3.28  41.62
   4_occ:  98.96   0.00  15.76  98.96   0.00  11.01  90.98   3.28  41.62
   5_bss:  98.96   0.00  15.76  98.96   0.00  11.01  90.98   3.28  41.62
   5_xyz:  98.96   0.00  15.76  98.96   0.00  11.01  90.98   3.28  41.62
   5_adp: 104.85   0.00  15.55 104.85   0.00  10.61  93.67   3.46  42.45
   5_occ: 104.85   0.00  15.55 104.85   0.00  10.61  93.67   3.46  42.45
   5_bss: 105.74   0.89  16.44 105.74   0.89  11.50  94.56   4.35  43.33
------------------------------------------------------------------------
 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:    1.140    0.022    0.410
   1_adp:    1.140    0.022    0.410
   1_occ:    1.140    0.022    0.410
   2_bss:    1.140    0.022    0.410
   2_xyz:    2.034    0.031    0.570
   2_adp:    2.034    0.031    0.570
   2_occ:    2.034    0.031    0.570
   3_bss:    2.034    0.031    0.570
   3_xyz:    1.588    0.028    0.675
   3_adp:    1.588    0.028    0.675
   3_occ:    1.588    0.028    0.675
   4_bss:    1.588    0.028    0.675
   4_xyz:    1.929    0.094    0.777
   4_adp:    1.929    0.094    0.777
   4_occ:    1.929    0.094    0.777
   5_bss:    1.929    0.094    0.777
   5_xyz:    1.927    0.046    0.818
   5_adp:    1.927    0.046    0.818
   5_occ:    1.927    0.046    0.818
   5_bss:    1.927    0.046    0.818
------------------------------------------------------------------------

CPU time actual refinement: 329.09


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_705/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_705/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_705/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_705/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_705/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 328.94 
  Macro-tasks:
    bulk solvent and scale       = 40.56  
    individual site refinement   = 130.67 
    weights calculation          = 31.78  
    collect and process          = 6.26   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 209.39 
  Micro-tasks:
    mask                            = 2.96   
    f_calc                          = 102.81 
    alpha_beta                      = 8.10   
    target                          = 1.13   
    gradients_wrt_atomic_parameters = 110.93 
    fmodel                         = 7.21   
    r_factors                      = 0.11   
    phase_errors                   = 10.02  
    foms                           = 0.29   
    TOTAL for micro-tasks          = 243.56 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.718 micro seconds
Total CPU time: 5.71 minutes
from_scatterers_fft:    627 calls, 102.54 s
gradients_fft:          571 calls,  98.70 s

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

# Date 2008-01-16 Time 02:13:49 PST -0800 (1200478429.57 s)
Start R-work = 0.4946, R-free = 0.4950 (no bulk solvent and anisotropic scale)
Final R-work = 0.1535, R-free = 0.2044 (no bulk solvent and anisotropic scale)

Start R-work = 0.4874, R-free = 0.4857
Final R-work = 0.1388, R-free = 0.1879