# Date 2008-01-16 Time 02:28:09 PST -0800 (1200479289.41 s)
#phil __OFF__

Command line arguments: "../848.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 936
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 848

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.9525, 45.7567, 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: 3.27, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 45.7567, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0179 1.95157
Completeness in resolution range: 0.948666
Completeness with d_max=infinity: 0.945917

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0179
                             d_min =   1.9516

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 45.7567, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0179 1.95157
Completeness in resolution range: 0.948666
Completeness with d_max=infinity: 0.945917

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0183 -  4.1772 [2160/2187]  1947   213   9.9%
  bin  2:  4.1772 -  3.3274 [2090/2110]  1877   213  10.2%
  bin  3:  3.3274 -  2.9103 [2042/2061]  1838   204  10.0%
  bin  4:  2.9103 -  2.6458 [2033/2063]  1835   198   9.7%
  bin  5:  2.6458 -  2.4570 [2042/2061]  1839   203   9.9%
  bin  6:  2.4570 -  2.3127 [2009/2034]  1796   213  10.6%
  bin  7:  2.3127 -  2.1973 [2025/2053]  1826   199   9.8%
  bin  8:  2.1973 -  2.1019 [1971/2007]  1779   192   9.7%
  bin  9:  2.1019 -  2.0212 [1989/2031]  1794   195   9.8%
  bin 10:  2.0212 -  1.9516 [1228/2042]  1099   129  10.5%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_848/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:
        1.33 -     2.04: 16
        2.04 -     2.76: 427
        2.76 -     3.47: 4698
        3.47 -     4.19: 9550
        4.19 -     4.90: 14151
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 204 " - " O   HOH Z 296 "  1.326 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " O   HOH Z 206 " - " O   HOH Z 341 "  1.783 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.783 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28837 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_848/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_848/model_refine_001.geo

CPU time processing inputs: 9.19


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.9525 45.75675 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: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5142   r_free= 0.5158   ksol= 0.00   Bsol= 0.00   scale= 0.774    |
|                                                                             |
| 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:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.310157                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.6597 0.99   1411  159 0.4455 0.4788      6.6637      6.7498|
|  2:  4.6597 -  3.7170 0.99   1349  147 0.4645 0.4404      6.8838      6.8482|
|  3:  3.7170 -  3.2526 0.99   1317  143 0.4891 0.4620      6.7356      6.7617|
|  4:  3.2526 -  2.9577 0.99   1333  156 0.5163 0.4944      6.5848      6.5243|
|  5:  2.9577 -  2.7470 0.99   1314  145 0.5322 0.5632      6.3919      6.3881|
|  6:  2.7470 -  2.5859 0.99   1300  145 0.5384 0.5475      6.3064      6.2722|
|  7:  2.5859 -  2.4570 0.99   1312  136 0.5428 0.5023      6.2625      6.2138|
|  8:  2.4570 -  2.3505 0.98   1261  150 0.5505 0.5161       6.179      6.1636|
|  9:  2.3505 -  2.2603 0.98   1303  147 0.5391 0.5498      6.1493      6.1799|
| 10:  2.2603 -  2.1826 1.00   1294  149 0.5398 0.5785      6.0969      6.1153|
| 11:  2.1826 -  2.1145 0.98   1282  128 0.5330 0.5288      6.0548      6.0679|
| 12:  2.1145 -  2.0542 0.98   1278  151 0.5320 0.5932      5.9698      6.0036|
| 13:  2.0542 -  2.0003 0.96   1242  134 0.5642 0.5432       5.881      5.8227|
| 14:  2.0003 -  1.9516 0.48    634   69 0.5652 0.4688      5.8486      5.8065|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0183 -  4.6597  1411   159  0.55  46.93   0.77     0.62     119901.44|
|  2:  4.6597 -  3.7170  1349   147  0.60  44.06   0.83     0.69     156180.75|
|  3:  3.7170 -  3.2526  1317   143  0.48  53.51   0.81     0.63     157062.86|
|  4:  3.2526 -  2.9577  1333   156  0.38  61.47   0.78     0.49     135097.26|
|  5:  2.9577 -  2.7470  1314   145  0.27  69.75   0.73     0.34     103278.01|
|  6:  2.7470 -  2.5859  1300   145  0.26  70.84   0.71     0.31      87860.67|
|  7:  2.5859 -  2.4570  1312   136  0.24  72.07   0.73     0.29      74933.98|
|  8:  2.4570 -  2.3505  1261   150  0.23  72.49   0.71     0.30      68706.62|
|  9:  2.3505 -  2.2603  1303   147  0.21  74.08   0.73     0.25      61975.00|
| 10:  2.2603 -  2.1826  1294   149  0.20  75.32   0.74     0.24      57760.48|
| 11:  2.1826 -  2.1145  1282   128  0.16  78.24   0.78     0.20      55926.27|
| 12:  2.1145 -  2.0542  1278   151  0.15  78.55   0.76     0.20      50821.31|
| 13:  2.0542 -  2.0003  1242   134  0.16  78.07   0.72     0.22      42661.27|
| 14:  2.0003 -  1.9516   634    69  0.25  71.69   0.73     0.30      33487.66|
|alpha:            min =        0.20 max =            0.69 mean =         0.37|
|beta:             min =    33487.66 max =       157062.86 mean =     88941.74|
|figures of merit: min =        0.00 max =            1.00 mean =         0.30|
|phase err.(work): min =        0.00 max =           90.00 mean =        67.21|
|phase err.(test): min =        0.00 max =           89.99 mean =        67.44|
|-----------------------------------------------------------------------------|

============================== 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 = 28.012143             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.418   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.877411              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.528   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       36 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      189 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      734 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1535 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2692 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3982 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5188 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6642 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7883 |
|-----------------------------------------------------------------------------|
|-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 |       52.938 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.087    4.900  1.196 |       2.485 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.473)------------------------------------------|
|    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 = 11.473)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5174   r_free= 0.5165   ksol= 0.00   Bsol= 0.00   scale= 0.746    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.310405                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5062   r_free= 0.5035   ksol= 0.41   Bsol= 20.00   scale= 0.944   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.26,8.30,7.33,0.00,0.00,0.00); trace/3= 7.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.97 A                  |
| x-ray target function (ml) for work reflections: 6.306930                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 22.447368             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.373   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.477167              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.576   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5062      final r-factor (work) = 0.4596          |
| start r-factor (free) = 0.5035      final r-factor (free) = 0.4887          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 123.7159 = 22.45 * 0.50 * 6.3061 + 1.00 * 52.9378                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 70.5673 = 22.45 * 0.50 * 6.2741 + 1.00 * 0.1489                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4596      final r-factor (work) = 0.4259          |
| start r-factor (free) = 0.4887      final r-factor (free) = 0.4874          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.5564 = 2.48 * 1.00 * 6.2741 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.4801 = 2.48 * 1.00 * 6.2388 + 1.00 * 0.0256                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.473)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    108.23  17.77    None  None   None       |
|    all(noH): 2823   0      0.00    108.23  17.77    None  None   None       |
|    Sol.    : 438    0      0.00    108.23  23.26    None  None   None       |
|    Mac.    : 2385   0      0.00    100.43  16.77    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 -  10.824: 1009   |   5:    54.118 -  64.941:   28        |
|      1:    10.824 -  21.647:  879   |   6:    64.941 -  75.765:    9        |
|      2:    21.647 -  32.471:  545   |   7:    75.765 -  86.588:    6        |
|      3:    32.471 -  43.294:  234   |   8:    86.588 -  97.411:    3        |
|      4:    43.294 -  54.118:  108   |   9:    97.411 - 108.235:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4259 r_free = 0.4874             target_work(ml) = 6.237         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4260 r_free = 0.4873             target_work(ml) = 6.237         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       21 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4260   r_free= 0.4873   ksol= 0.41   Bsol= 20.00   scale= 1.104   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.26,8.30,7.33,0.00,0.00,0.00); trace/3= 7.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.86 A                  |
| x-ray target function (ml) for work reflections: 6.236842                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4249   r_free= 0.4837   ksol= 0.36   Bsol= 34.19   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.46,4.49,4.68,0.00,0.00,0.00); trace/3= 4.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.86 A                  |
| x-ray target function (ml) for work reflections: 6.236786                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.515637             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.292  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.950433              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.529  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4249      final r-factor (work) = 0.3809          |
| start r-factor (free) = 0.4837      final r-factor (free) = 0.4511          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 60.9946 = 19.52 * 0.50 * 6.2356 + 1.00 * 0.1489                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 60.5828 = 19.52 * 0.50 * 6.1973 + 1.00 * 0.1101                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3809      final r-factor (work) = 0.3687          |
| start r-factor (free) = 0.4511      final r-factor (free) = 0.4419          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.9159 = 0.95 * 1.00 * 6.1973 + 1.00 * 0.0257                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.8625 = 0.95 * 1.00 * 6.1547 + 1.00 * 0.0129                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.473)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.82  16.56    None  None   None       |
|    all(noH): 2823   0      0.00    106.82  16.56    None  None   None       |
|    Sol.    : 438    0      0.00    106.82  24.24    None  None   None       |
|    Mac.    : 2385   0      0.00    99.47   15.15    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 -  10.682: 1043   |   5:    53.408 -  64.089:   15        |
|      1:    10.682 -  21.363:  990   |   6:    64.089 -  74.771:    7        |
|      2:    21.363 -  32.045:  520   |   7:    74.771 -  85.453:    4        |
|      3:    32.045 -  42.726:  182   |   8:    85.453 -  96.134:    2        |
|      4:    42.726 -  53.408:   58   |   9:    96.134 - 106.816:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3687 r_free = 0.4419             target_work(ml) = 6.143         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       21 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3685 r_free = 0.4417             target_work(ml) = 6.142         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3685   r_free= 0.4417   ksol= 0.36   Bsol= 34.19   scale= 1.068   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.46,4.49,4.68,0.00,0.00,0.00); trace/3= 4.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.142266                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3679   r_free= 0.4407   ksol= 0.37   Bsol= 55.25   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.04,2.31,2.65,0.00,0.00,0.00); trace/3= 2.33                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.143242                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 11.275557             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 114.871  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.927640              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 148.131  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3679      final r-factor (work) = 0.3133          |
| start r-factor (free) = 0.4407      final r-factor (free) = 0.3906          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 34.8051 = 11.28 * 0.50 * 6.1540 + 1.00 * 0.1101                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 34.4456 = 11.28 * 0.50 * 6.0930 + 1.00 * 0.0946                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3133      final r-factor (work) = 0.2908          |
| start r-factor (free) = 0.3906      final r-factor (free) = 0.3736          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.6650 = 0.93 * 1.00 * 6.0930 + 1.00 * 0.0128                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.5800 = 0.93 * 1.00 * 5.9989 + 1.00 * 0.0152                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.473)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    107.94  17.03    None  None   None       |
|    all(noH): 2823   0      0.00    107.94  17.03    None  None   None       |
|    Sol.    : 438    0      0.00    107.94  31.08    None  None   None       |
|    Mac.    : 2385   0      0.00    103.04  14.45    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 -  10.794: 1119   |   5:    53.970 -  64.764:   37        |
|      1:    10.794 -  21.588:  909   |   6:    64.764 -  75.558:   10        |
|      2:    21.588 -  32.382:  426   |   7:    75.558 -  86.352:    3        |
|      3:    32.382 -  43.176:  220   |   8:    86.352 -  97.146:    0        |
|      4:    43.176 -  53.970:   95   |   9:    97.146 - 107.940:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2908 r_free = 0.3736             target_work(ml) = 5.978         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2906 r_free = 0.3735             target_work(ml) = 5.978         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2906   r_free= 0.3735   ksol= 0.37   Bsol= 55.25   scale= 1.056   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.04,2.31,2.65,0.00,0.00,0.00); trace/3= 2.33                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.45 A                  |
| x-ray target function (ml) for work reflections: 5.977618                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2898   r_free= 0.3718   ksol= 0.36   Bsol= 53.27   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.04,0.92,1.49,0.00,0.00,0.00); trace/3= 1.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.46 A                  |
| x-ray target function (ml) for work reflections: 5.976414                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.387358              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.387  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.590143              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.141  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2898      final r-factor (work) = 0.2422          |
| start r-factor (free) = 0.3718      final r-factor (free) = 0.3174          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.2475 = 6.39 * 0.50 * 5.9971 + 1.00 * 0.0946                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.9449 = 6.39 * 0.50 * 5.9082 + 1.00 * 0.0761                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2422      final r-factor (work) = 0.2241          |
| start r-factor (free) = 0.3174      final r-factor (free) = 0.2975          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5020 = 0.59 * 1.00 * 5.9082 + 1.00 * 0.0154                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.4324 = 0.59 * 1.00 * 5.7953 + 1.00 * 0.0123                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 32     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.473)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.76  16.34    None  None   None       |
|    all(noH): 2823   0      0.00    106.76  16.34    None  None   None       |
|    Sol.    : 438    0      0.00    106.76  36.11    None  None   None       |
|    Mac.    : 2385   0      0.00    105.92  12.72    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.676: 1287   |   5:    53.378 -  64.053:   48        |
|      1:    10.676 -  21.351:  833   |   6:    64.053 -  74.729:   12        |
|      2:    21.351 -  32.027:  310   |   7:    74.729 -  85.404:    2        |
|      3:    32.027 -  42.702:  221   |   8:    85.404 -  96.080:    0        |
|      4:    42.702 -  53.378:  106   |   9:    96.080 - 106.755:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2241 r_free = 0.2975             target_work(ml) = 5.763         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2237 r_free = 0.2972             target_work(ml) = 5.762         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2237   r_free= 0.2972   ksol= 0.36   Bsol= 53.27   scale= 1.038   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.04,0.92,1.49,0.00,0.00,0.00); trace/3= 1.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.762403                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2239   r_free= 0.2963   ksol= 0.33   Bsol= 48.30   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.28,0.05,0.91,0.00,0.00,0.00); trace/3= 0.41                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.761364                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.612479              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.881  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.417206              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.346  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2239      final r-factor (work) = 0.1804          |
| start r-factor (free) = 0.2963      final r-factor (free) = 0.2423          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.4425 = 4.61 * 0.50 * 5.7957 + 1.00 * 0.0761                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.1551 = 4.61 * 0.50 * 5.6750 + 1.00 * 0.0672                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1804      final r-factor (work) = 0.1619          |
| start r-factor (free) = 0.2423      final r-factor (free) = 0.2249          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.7298 = 2.42 * 1.00 * 5.6750 + 1.00 * 0.0122                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.3576 = 2.42 * 1.00 * 5.5198 + 1.00 * 0.0151                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.473)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    112.70  16.95    None  None   None       |
|    all(noH): 2823   0      0.00    112.70  16.95    None  None   None       |
|    Sol.    : 438    0      4.06    112.70  45.04    None  None   None       |
|    Mac.    : 2385   0      0.00    112.38  11.79    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.270: 1552   |   5:    56.350 -  67.620:   96        |
|      1:    11.270 -  22.540:  674   |   6:    67.620 -  78.890:   47        |
|      2:    22.540 -  33.810:  182   |   7:    78.890 -  90.159:    8        |
|      3:    33.810 -  45.080:  129   |   8:    90.159 - 101.429:    3        |
|      4:    45.080 -  56.350:  128   |   9:   101.429 - 112.699:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1619 r_free = 0.2249             target_work(ml) = 5.479         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1618 r_free = 0.2244             target_work(ml) = 5.478         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1618   r_free= 0.2244   ksol= 0.33   Bsol= 48.30   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.28,0.05,0.91,0.00,0.00,0.00); trace/3= 0.41                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.478041                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.6597 0.99   1411  159 0.1171 0.1553      5.5586      5.7597|
|  2:  4.6597 -  3.7170 0.99   1349  147 0.1117 0.1645      5.6984      6.0024|
|  3:  3.7170 -  3.2526 0.99   1317  143 0.1551 0.1959      5.8005      6.0592|
|  4:  3.2526 -  2.9577 0.99   1333  156 0.1757 0.2455      5.7835      5.9871|
|  5:  2.9577 -  2.7470 0.99   1314  145 0.1898 0.2585      5.6606      5.8977|
|  6:  2.7470 -  2.5859 0.99   1300  145 0.1811 0.2628      5.5685      5.7634|
|  7:  2.5859 -  2.4570 0.99   1312  136 0.1879 0.2349      5.5162      5.6826|
|  8:  2.4570 -  2.3505 0.98   1261  150 0.1830 0.2699      5.4447      5.7415|
|  9:  2.3505 -  2.2603 0.98   1303  147 0.1788 0.2581      5.3927       5.611|
| 10:  2.2603 -  2.1826 1.00   1294  149 0.1686 0.2631      5.3164      5.5688|
| 11:  2.1826 -  2.1145 0.98   1282  128 0.1689 0.2546      5.2867      5.5929|
| 12:  2.1145 -  2.0542 0.98   1278  151 0.1638 0.2153      5.2069      5.4185|
| 13:  2.0542 -  2.0003 0.96   1242  134 0.1798 0.2606      5.1363      5.3836|
| 14:  2.0003 -  1.9516 0.48    634   69 0.1750 0.2286      5.0495       5.293|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0183 -  4.6597  1411   159  0.91  12.39   0.97     0.96      11049.76|
|  2:  4.6597 -  3.7170  1349   147  0.93  11.93   1.05     1.02      15714.42|
|  3:  3.7170 -  3.2526  1317   143  0.88  17.81   1.07     1.07      20826.05|
|  4:  3.2526 -  2.9577  1333   156  0.84  21.89   1.04     0.99      21690.95|
|  5:  2.9577 -  2.7470  1314   145  0.82  24.62   1.01     0.96      17916.58|
|  6:  2.7470 -  2.5859  1300   145  0.81  25.53   1.01     0.95      16118.90|
|  7:  2.5859 -  2.4570  1312   136  0.81  25.64   1.02     0.97      14289.47|
|  8:  2.4570 -  2.3505  1261   150  0.81  25.48   1.00     0.95      12251.91|
|  9:  2.3505 -  2.2603  1303   147  0.82  24.41   1.02     0.96      11010.72|
| 10:  2.2603 -  2.1826  1294   149  0.82  24.34   1.02     0.95       9464.74|
| 11:  2.1826 -  2.1145  1282   128  0.82  24.37   1.05     0.98       9169.03|
| 12:  2.1145 -  2.0542  1278   151  0.83  24.10   1.04     0.99       8263.69|
| 13:  2.0542 -  2.0003  1242   134  0.82  24.82   1.02     0.98       6849.75|
| 14:  2.0003 -  1.9516   634    69  0.83  23.29   1.02     0.97       5358.00|
|alpha:            min =        0.95 max =            1.07 mean =         0.98|
|beta:             min =     5358.00 max =        21690.95 mean =     13195.73|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.97 mean =        22.03|
|phase err.(test): min =        0.00 max =           89.19 mean =        20.86|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1621   r_free= 0.2239   ksol= 0.32   Bsol= 48.32   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.07,-0.64,0.57,-0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.475967                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1621   r_free= 0.2239   ksol= 0.32   Bsol= 48.32   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.07,-0.64,0.57,-0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.475967                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.6597 0.99   1411  159 0.1177 0.1526      5.5464      5.7407|
|  2:  4.6597 -  3.7170 0.99   1349  147 0.1129 0.1623      5.6955      5.9956|
|  3:  3.7170 -  3.2526 0.99   1317  143 0.1551 0.1954      5.8001      6.0551|
|  4:  3.2526 -  2.9577 0.99   1333  156 0.1760 0.2476      5.7827      5.9937|
|  5:  2.9577 -  2.7470 0.99   1314  145 0.1893 0.2569      5.6592      5.8953|
|  6:  2.7470 -  2.5859 0.99   1300  145 0.1806 0.2616      5.5666      5.7621|
|  7:  2.5859 -  2.4570 0.99   1312  136 0.1879 0.2355      5.5157      5.6835|
|  8:  2.4570 -  2.3505 0.98   1261  150 0.1827 0.2701      5.4438      5.7437|
|  9:  2.3505 -  2.2603 0.98   1303  147 0.1786 0.2571      5.3915      5.6076|
| 10:  2.2603 -  2.1826 1.00   1294  149 0.1684 0.2625      5.3154      5.5681|
| 11:  2.1826 -  2.1145 0.98   1282  128 0.1686 0.2543      5.2857      5.5938|
| 12:  2.1145 -  2.0542 0.98   1278  151 0.1639 0.2144      5.2057      5.4173|
| 13:  2.0542 -  2.0003 0.96   1242  134 0.1798 0.2602      5.1358      5.3811|
| 14:  2.0003 -  1.9516 0.48    634   69 0.1753 0.2272      5.0471      5.2915|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0183 -  4.6597  1411   159  0.92  12.04   0.97     0.95      10352.22|
|  2:  4.6597 -  3.7170  1349   147  0.93  11.66   1.04     1.02      15171.41|
|  3:  3.7170 -  3.2526  1317   143  0.88  17.73   1.07     1.06      20683.78|
|  4:  3.2526 -  2.9577  1333   156  0.84  21.84   1.03     0.98      21590.29|
|  5:  2.9577 -  2.7470  1314   145  0.82  24.60   1.00     0.95      17901.66|
|  6:  2.7470 -  2.5859  1300   145  0.81  25.48   1.00     0.94      16061.66|
|  7:  2.5859 -  2.4570  1312   136  0.81  25.62   1.01     0.96      14278.67|
|  8:  2.4570 -  2.3505  1261   150  0.81  25.50   0.99     0.93      12254.65|
|  9:  2.3505 -  2.2603  1303   147  0.82  24.40   1.00     0.94      10992.56|
| 10:  2.2603 -  2.1826  1294   149  0.82  24.32   1.00     0.94       9451.54|
| 11:  2.1826 -  2.1145  1282   128  0.82  24.34   1.02     0.96       9165.27|
| 12:  2.1145 -  2.0542  1278   151  0.83  24.07   1.01     0.97       8238.99|
| 13:  2.0542 -  2.0003  1242   134  0.82  24.75   1.00     0.96       6830.43|
| 14:  2.0003 -  1.9516   634    69  0.84  23.17   0.99     0.94       5314.98|
|alpha:            min =        0.93 max =            1.06 mean =         0.97|
|beta:             min =     5314.98 max =        21590.29 mean =     13066.89|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.99 mean =        21.96|
|phase err.(test): min =        0.00 max =           89.04 mean =        20.74|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.473)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    112.71  16.96    None  None   None       |
|    all(noH): 2823   0      0.01    112.71  16.96    None  None   None       |
|    Sol.    : 438    0      4.07    112.71  45.05    None  None   None       |
|    Mac.    : 2385   0      0.01    112.39  11.80    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:     0.011 -  11.281: 1552   |   5:    56.360 -  67.630:   96        |
|      1:    11.281 -  22.550:  674   |   6:    67.630 -  78.900:   47        |
|      2:    22.550 -  33.820:  182   |   7:    78.900 -  90.170:    8        |
|      3:    33.820 -  45.090:  129   |   8:    90.170 - 101.440:    3        |
|      4:    45.090 -  56.360:  128   |   9:   101.440 - 112.710:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 366         
Filter by distance & map next to the model:
   mapped sites are within: 0.402 - 5.459
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 361 from: 366
   mapped sites are within: 0.707 - 5.459

peak=    8.769 closest distance to " CB  VAL A 296 " =    1.397
peak=    6.829 closest distance to " O   HOH Z 390 " =    1.815
peak=    6.675 closest distance to " O   HOH Z  15 " =    1.599
peak=    6.581 closest distance to " CG2 VAL A 230 " =    1.348
peak=    6.216 closest distance to " O   HOH Z 381 " =    1.562
peak=    6.158 closest distance to " O   HOH Z  61 " =    1.677
peak=    6.104 closest distance to " O   HOH Z 130 " =    1.950
peak=    6.033 closest distance to " O   SER A  62 " =    1.047
peak=    6.024 closest distance to " O   HOH Z  45 " =    1.298
peak=    5.909 closest distance to " O   HOH Z 415 " =    1.601
peak=    5.653 closest distance to " O   HOH Z 289 " =    1.765
peak=    5.646 closest distance to " O   HOH Z 178 " =    1.283
peak=    5.585 closest distance to " O   HOH Z 117 " =    1.364
peak=    5.571 closest distance to " O   HOH Z 205 " =    1.323
peak=    5.543 closest distance to " O   HOH Z 387 " =    2.001
peak=    5.471 closest distance to " O   HOH Z 113 " =    1.761
peak=    5.433 closest distance to " CD  ARG A 138 " =    0.997
peak=    5.226 closest distance to " O   HOH Z 279 " =    1.345
peak=    5.107 closest distance to " O   HOH Z 138 " =    1.032
peak=    5.063 closest distance to " O   HOH Z 410 " =    1.779
peak=    5.051 closest distance to " OD1 ASP A  50 " =    1.183
peak=    5.042 closest distance to " CD1AILE A 234 " =    0.973
peak=    5.040 closest distance to " O   HOH Z 255 " =    1.098
peak=    5.024 closest distance to " O   HOH Z 137 " =    1.233
peak=    5.014 closest distance to " O   HOH Z  65 " =    2.066
peak=    4.963 closest distance to " O   HOH Z 179 " =    0.989
peak=    4.921 closest distance to " NH1 ARG A 138 " =    1.015
peak=    4.913 closest distance to " O   HOH Z 374 " =    1.161
peak=    4.904 closest distance to " O   HOH Z 111 " =    1.938
peak=    4.854 closest distance to " O   HOH Z 428 " =    1.945
peak=    4.836 closest distance to " O   HOH Z 214 " =    1.648
peak=    4.789 closest distance to " O   HOH Z  32 " =    2.070
peak=    4.761 closest distance to " CG1AVAL A 121 " =    1.028
peak=    4.719 closest distance to " O   HOH Z 375 " =    1.242
peak=    4.716 closest distance to " O   HOH Z 161 " =    1.075
peak=    4.696 closest distance to " O   HOH Z 144 " =    1.880
peak=    4.686 closest distance to " O   HOH Z  97 " =    1.492
peak=    4.673 closest distance to " CG  LEU A   5 " =    1.571
peak=    4.670 closest distance to " O   HOH Z 403 " =    1.877
peak=    4.670 closest distance to " NH2 ARG A  24 " =    0.863
peak=    4.588 closest distance to " O   PRO A 198 " =    1.428
peak=    4.563 closest distance to " O   HOH Z 120 " =    1.102
peak=    4.555 closest distance to " O   HOH Z 400 " =    1.139
peak=    4.524 closest distance to " O   HOH Z  69 " =    1.629
peak=    4.522 closest distance to " O   HOH Z  53 " =    2.198
peak=    4.503 closest distance to " O   HOH Z 416 " =    1.721
peak=    4.462 closest distance to " O   ASN A 285 " =    0.924
peak=    4.451 closest distance to " NE2 GLN A  11 " =    1.392
peak=    4.448 closest distance to " NE1 TRP A 266 " =    1.997
peak=    4.441 closest distance to " OG  SER A 276 " =    0.938
peak=    4.428 closest distance to " CB  PRO A  54 " =    1.199
peak=    4.419 closest distance to " O   HOH Z 359 " =    1.669
peak=    4.403 closest distance to " CE1 PHE A  16 " =    1.011
peak=    4.340 closest distance to " NZ BLYS A 290 " =    1.320
peak=    4.335 closest distance to " O   HOH Z 389 " =    1.710
peak=    4.334 closest distance to " O   HOH Z 429 " =    0.955
peak=    4.328 closest distance to " CG2 THR A 279 " =    1.255
peak=    4.288 closest distance to " N   ALA A 154 " =    0.805
peak=    4.277 closest distance to " O   HOH Z 247 " =    1.480
peak=    4.275 closest distance to " O   HOH Z 182 " =    1.303
peak=    4.273 closest distance to " O   HOH Z 388 " =    1.306
peak=    4.269 closest distance to " O   HOH Z 250 " =    2.120
peak=    4.268 closest distance to " O   HOH Z 363 " =    1.230
peak=    4.260 closest distance to " CE2 PHE A  16 " =    1.015
peak=    4.255 closest distance to " CD2 TRP A 179 " =    2.213
peak=    4.254 closest distance to " O   HOH Z 261 " =    2.131
peak=    4.250 closest distance to " N   GLY A 287 " =    0.932
peak=    4.239 closest distance to " ND2 ASN A 285 " =    0.983
peak=    4.194 closest distance to " N   TYR A  15 " =    1.063
peak=    4.182 closest distance to " CG  ARG A 138 " =    1.144
peak=    4.180 closest distance to " O   HOH Z  46 " =    1.218
peak=    4.166 closest distance to " CD2 LEU A 228 " =    1.319
peak=    4.151 closest distance to " O   HOH Z 183 " =    1.215
peak=    4.132 closest distance to " O   HOH Z   9 " =    1.564
peak=    4.130 closest distance to " N   ALA A  64 " =    0.761
peak=    4.119 closest distance to " OD1 ASP A 286 " =    1.112
peak=    4.118 closest distance to " CG  ARG A  66 " =    2.258
peak=    4.111 closest distance to " CG2 THR A 246 " =    1.007
peak=    4.110 closest distance to " N   ASN A 285 " =    0.773
peak=    4.110 closest distance to " OD1 ASN A  45 " =    1.182
peak=    4.108 closest distance to " CB  ALA A  10 " =    0.997
peak=    4.097 closest distance to " O   HOH Z 284 " =    1.574
peak=    4.095 closest distance to " O   HOH Z 358 " =    1.572
peak=    4.094 closest distance to " O   HOH Z  54 " =    1.461
peak=    4.070 closest distance to " O   HOH Z 427 " =    2.519
peak=    4.058 closest distance to " O   HOH Z 222 " =    1.550
peak=    4.056 closest distance to " O   HOH Z 123 " =    1.277
peak=    4.052 closest distance to " O   HOH Z 112 " =    2.388
peak=    4.049 closest distance to " O   HOH Z 127 " =    1.990
peak=    4.045 closest distance to " O   HOH Z   7 " =    2.065
peak=    4.038 closest distance to " O   HOH Z  28 " =    2.043
peak=    4.021 closest distance to " NH1 ARG A  24 " =    0.891
peak=    4.018 closest distance to " CE AMET A  47 " =    1.488
peak=    4.017 closest distance to " O   HOH Z 186 " =    1.345
peak=    4.004 closest distance to " O   HOH Z 357 " =    2.105
peak=    4.000 closest distance to " OE1 GLU A   2 " =    1.877
peak=    3.998 closest distance to " CG  PRO A 213 " =    1.257
peak=    3.992 closest distance to " O   HOH Z 226 " =    1.233
peak=    3.985 closest distance to " NH2 ARG A 269 " =    0.860
peak=    3.973 closest distance to " O   HOH Z 139 " =    1.580
peak=    3.928 closest distance to " CB  ASP A 132 " =    3.719
peak=    3.904 closest distance to " NH2AARG A 145 " =    2.198
peak=    3.893 closest distance to " O   HOH Z 225 " =    1.650
peak=    3.889 closest distance to " O   HOH Z  24 " =    1.757
peak=    3.889 closest distance to " O   HOH Z 411 " =    3.233
peak=    3.871 closest distance to " O   HOH Z 316 " =    3.043
peak=    3.838 closest distance to " O   HOH Z 185 " =    1.292
peak=    3.836 closest distance to " O   HOH Z 126 " =    1.805
peak=    3.835 closest distance to " O   HOH Z  19 " =    1.991
peak=    3.834 closest distance to " O   HOH Z 291 " =    1.290
peak=    3.829 closest distance to " O   HOH Z 105 " =    1.438
peak=    3.824 closest distance to " OG BSER A  12 " =    0.941
peak=    3.823 closest distance to " CD BLYS A 290 " =    1.292
peak=    3.822 closest distance to " O   HOH Z  57 " =    1.129
peak=    3.819 closest distance to " O   HOH Z  37 " =    1.421
peak=    3.819 closest distance to " O   HOH Z 126 " =    1.650
peak=    3.808 closest distance to " O   HOH Z 116 " =    1.370
peak=    3.806 closest distance to " CB  ASN A  60 " =    0.967
peak=    3.802 closest distance to " CB  SER A 216 " =    1.085
peak=    3.789 closest distance to " NE BARG A 275 " =    1.176
peak=    3.789 closest distance to " O   HOH Z  63 " =    1.856
peak=    3.788 closest distance to " CZ3 TRP A  70 " =    1.019
peak=    3.777 closest distance to " CG  GLN A  88 " =    0.980
peak=    3.771 closest distance to " CB  PHE A 225 " =    1.486
peak=    3.766 closest distance to " O   HOH Z 423 " =    1.748
peak=    3.753 closest distance to " O   HOH Z 238 " =    1.079
peak=    3.744 closest distance to " O   VAL A  72 " =    1.102
peak=    3.729 closest distance to " O   HOH Z 108 " =    1.995
peak=    3.729 closest distance to " CB  TYR A 169 " =    0.707
peak=    3.728 closest distance to " O   HOH Z 225 " =    1.447
peak=    3.726 closest distance to " O   HOH Z 257 " =    2.133
peak=    3.723 closest distance to " O   HOH Z 278 " =    1.348
peak=    3.721 closest distance to " O   HOH Z 371 " =    1.916
peak=    3.720 closest distance to " CA  ALA A   1 " =    1.431
peak=    3.718 closest distance to " O   HOH Z  59 " =    1.369
peak=    3.714 closest distance to " CG2 THR A 294 " =    1.225
peak=    3.707 closest distance to " CB  ARG A 275 " =    1.295
peak=    3.707 closest distance to " O   HOH Z 240 " =    1.686
peak=    3.703 closest distance to " CG  LYS A 119 " =    1.267
peak=    3.700 closest distance to " CA  ASN A 284 " =    0.934
peak=    3.698 closest distance to " CB  ASN A 148 " =    1.318
peak=    3.692 closest distance to " O   HOH Z 417 " =    1.371
peak=    3.686 closest distance to " CG  PRO A 243 " =    1.144
peak=    3.673 closest distance to " CB  VAL A 230 " =    1.295
peak=    3.668 closest distance to " CE  MET A  93 " =    1.410
peak=    3.661 closest distance to " O   HOH Z 127 " =    1.101
peak=    3.660 closest distance to " CB  ASP A 124 " =    1.025
peak=    3.657 closest distance to " O   HOH Z 272 " =    1.930
peak=    3.652 closest distance to " CA  ALA A 295 " =    0.887
peak=    3.648 closest distance to " O   GLY A 302 " =    2.334
peak=    3.647 closest distance to " O   HOH Z 431 " =    1.135
peak=    3.643 closest distance to " N   GLN A  73 " =    1.408
peak=    3.639 closest distance to " O   HOH Z 353 " =    2.000
peak=    3.638 closest distance to " O   HOH Z 351 " =    1.139
peak=    3.632 closest distance to " O   HOH Z 112 " =    1.036
peak=    3.629 closest distance to " CA  GLN A 122 " =    1.122
peak=    3.622 closest distance to " CZ3 TRP A 123 " =    1.472
peak=    3.619 closest distance to " O   ALA A 165 " =    1.197
peak=    3.615 closest distance to " NE2 GLN A  55 " =    1.314
peak=    3.615 closest distance to " CB  ASN A 187 " =    1.168
peak=    3.613 closest distance to " CA  ASN A 127 " =    1.139
peak=    3.612 closest distance to " CG  ASP A 238 " =    0.882
peak=    3.588 closest distance to " O   HOH Z 326 " =    1.622
peak=    3.587 closest distance to " C   GLY A 111 " =    1.498
peak=    3.586 closest distance to " O   HOH Z 270 " =    1.552
peak=    3.585 closest distance to " CA  ASP A 124 " =    0.774
peak=    3.584 closest distance to " CB  SER A   3 " =    1.251
peak=    3.584 closest distance to " CD1 LEU A   5 " =    1.513
peak=    3.583 closest distance to " OG  SER A  62 " =    3.380
peak=    3.572 closest distance to " CG  ARG A  24 " =    0.786
peak=    3.571 closest distance to " CG  ASN A  60 " =    1.012
peak=    3.570 closest distance to " O   HOH Z 414 " =    1.818
peak=    3.570 closest distance to " NH1 ARG A  56 " =    1.239
peak=    3.567 closest distance to " O   HOH Z 102 " =    1.118
peak=    3.564 closest distance to " N   GLN A 278 " =    0.983
peak=    3.557 closest distance to " O   HOH Z 279 " =    2.639
peak=    3.549 closest distance to " O   HOH Z 202 " =    1.636
peak=    3.547 closest distance to " O   HOH Z 361 " =    1.651
peak=    3.546 closest distance to " O   HOH Z  91 " =    1.310
peak=    3.544 closest distance to " O   HOH Z  81 " =    1.145
peak=    3.542 closest distance to " CB  ILE A 234 " =    0.936
peak=    3.539 closest distance to " O   HOH Z 147 " =    1.801
peak=    3.534 closest distance to " O   HOH Z 193 " =    1.910
peak=    3.533 closest distance to " O   HOH Z 427 " =    1.214
peak=    3.532 closest distance to " CA  TYR A  30 " =    1.087
peak=    3.530 closest distance to " O   HOH Z  43 " =    1.429
peak=    3.530 closest distance to " O   HOH Z 167 " =    1.511
peak=    3.528 closest distance to " CE1 PHE A  16 " =    0.736
peak=    3.516 closest distance to " CG2 VAL A 257 " =    1.067
peak=    3.515 closest distance to " CZ2 TRP A 179 " =    2.734
peak=    3.509 closest distance to " O   HOH Z 368 " =    1.502
peak=    3.506 closest distance to " O   ASP A 286 " =    2.412
peak=    3.500 closest distance to " OD2 ASP A  65 " =    2.082
peak=    3.497 closest distance to " CB  GLU A   2 " =    1.127
peak=    3.494 closest distance to " O   HOH Z 143 " =    1.471
peak=    3.493 closest distance to " O   HOH Z 434 " =    5.459
peak=    3.490 closest distance to " O   HOH Z 209 " =    1.177
peak=    3.489 closest distance to " CA  ALA A   1 " =    1.707
peak=    3.485 closest distance to " OE1 GLN A  58 " =    5.129
peak=    3.482 closest distance to " O   ARG A  14 " =    1.089
peak=    3.481 closest distance to " C   THR A  18 " =    1.142
peak=    3.478 closest distance to " CD1 LEU A 281 " =    0.990
peak=    3.477 closest distance to " O   HOH Z 422 " =    2.783
peak=    3.474 closest distance to " CB  VAL A 202 " =    1.720
peak=    3.471 closest distance to " O   HOH Z 131 " =    1.203
peak=    3.469 closest distance to " O   HOH Z  32 " =    1.778
peak=    3.468 closest distance to " O   HOH Z 271 " =    2.312
peak=    3.466 closest distance to " CA  ALA A  21 " =    1.314
peak=    3.463 closest distance to " CG1 VAL A 126 " =    1.205
peak=    3.463 closest distance to " O   HOH Z 176 " =    1.507
peak=    3.462 closest distance to " O   HOH Z  88 " =    2.761
peak=    3.461 closest distance to " O   THR A 251 " =    1.014
peak=    3.461 closest distance to " CG1BVAL A 121 " =    1.886
peak=    3.461 closest distance to " O   HOH Z 361 " =    2.631
peak=    3.457 closest distance to " OE1 GLN A  77 " =    0.829
peak=    3.454 closest distance to " N   ARG A 156 " =    1.208
peak=    3.452 closest distance to " CA  TRP A  92 " =    1.203
peak=    3.450 closest distance to " CG2 THR A 251 " =    1.695
peak=    3.446 closest distance to " C   SER A  63 " =    0.919
peak=    3.444 closest distance to " O   HOH Z 348 " =    1.273
peak=    3.443 closest distance to " CB  PRO A 198 " =    1.672
peak=    3.443 closest distance to " O   HOH Z 204 " =    1.627
peak=    3.442 closest distance to " CB  SER A 276 " =    1.384
peak=    3.441 closest distance to " O   HOH Z 258 " =    1.634
peak=    3.440 closest distance to " CG1 VAL A 265 " =    0.980
peak=    3.437 closest distance to " O   HOH Z 293 " =    1.406
peak=    3.436 closest distance to " CZ3 TRP A 274 " =    1.376
peak=    3.436 closest distance to " O   HOH Z 380 " =    3.343
peak=    3.431 closest distance to " O   HOH Z 426 " =    1.176
peak=    3.413 closest distance to " NH2 ARG A 138 " =    1.222
peak=    3.413 closest distance to " N   CYS A 260 " =    1.281
peak=    3.398 closest distance to " CA  GLY A 267 " =    1.151
peak=    3.391 closest distance to " CB  ALA A 137 " =    1.031
peak=    3.391 closest distance to " CB  ALA A 248 " =    1.538
peak=    3.389 closest distance to " O   HOH Z 364 " =    1.456
peak=    3.389 closest distance to " NH1 ARG A  79 " =    0.905
peak=    3.387 closest distance to " O   HOH Z 158 " =    1.977
peak=    3.385 closest distance to " O   HOH Z 132 " =    1.822
peak=    3.382 closest distance to " O   THR A  52 " =    1.890
peak=    3.379 closest distance to " NZ  LYS A  48 " =    2.079
peak=    3.378 closest distance to " CG  LEU A 297 " =    1.034
peak=    3.377 closest distance to " O   HOH Z 363 " =    2.606
peak=    3.377 closest distance to " CA  ARG A  36 " =    1.502
peak=    3.373 closest distance to " CG  PRO A 198 " =    1.370
peak=    3.372 closest distance to " O   HOH Z 287 " =    1.371
peak=    3.370 closest distance to " CB  MET A 105 " =    1.219
peak=    3.366 closest distance to " O   HOH Z 245 " =    1.243
peak=    3.360 closest distance to " O   HOH Z 119 " =    1.624
peak=    3.360 closest distance to " O   HOH Z 425 " =    2.019
peak=    3.354 closest distance to " O   HOH Z 433 " =    2.549
peak=    3.348 closest distance to " O   HOH Z 134 " =    2.027
peak=    3.345 closest distance to " O   HOH Z 139 " =    5.342
peak=    3.344 closest distance to " C   GLN A  73 " =    0.965
peak=    3.342 closest distance to " O   HOH Z 239 " =    1.563
peak=    3.340 closest distance to " O   HOH Z  27 " =    0.956
peak=    3.338 closest distance to " O   HOH Z 151 " =    1.900
peak=    3.337 closest distance to " O   HOH Z 369 " =    1.413
peak=    3.337 closest distance to " CB  MET A  47 " =    1.437
peak=    3.334 closest distance to " O   HOH Z 166 " =    1.551
peak=    3.333 closest distance to " CA  LEU A 282 " =    1.043
peak=    3.332 closest distance to " CA  ASN A 284 " =    0.977
peak=    3.329 closest distance to " O   HOH Z 215 " =    1.537
peak=    3.329 closest distance to " O   HOH Z 232 " =    2.072
peak=    3.326 closest distance to " C   ASP A  50 " =    1.114
peak=    3.326 closest distance to " CG  ASN A  60 " =    1.469
peak=    3.322 closest distance to " OG  SER A  22 " =    2.895
peak=    3.319 closest distance to " O   HOH Z 133 " =    1.950
peak=    3.318 closest distance to " CG  LEU A 167 " =    1.322
peak=    3.315 closest distance to " O   HOH Z 157 " =    1.942
peak=    3.314 closest distance to " O   HOH Z 334 " =    1.777
peak=    3.311 closest distance to " O   HOH Z 145 " =    2.402
peak=    3.308 closest distance to " N   TRP A 177 " =    1.601
peak=    3.307 closest distance to " CB  PHE A  16 " =    1.058
peak=    3.305 closest distance to " O   HOH Z 124 " =    1.678
peak=    3.305 closest distance to " CB  LEU A   5 " =    1.318
peak=    3.302 closest distance to " OE1 GLN A 240 " =    1.571
peak=    3.302 closest distance to " NE2 GLN A  73 " =    1.762
peak=    3.301 closest distance to " CG2 THR A 246 " =    1.997
peak=    3.300 closest distance to " O   HOH Z 343 " =    2.649
peak=    3.299 closest distance to " N   LYS A 119 " =    0.876
peak=    3.289 closest distance to " CD  ARG A  56 " =    1.004
peak=    3.285 closest distance to " CE1 TYR A  68 " =    1.138
peak=    3.284 closest distance to " CB  GLN A 103 " =    1.273
peak=    3.279 closest distance to " OD1 ASP A 298 " =    2.442
peak=    3.278 closest distance to " O   HOH Z 193 " =    1.420
peak=    3.277 closest distance to " CG  LEU A 228 " =    1.138
peak=    3.276 closest distance to " O   HOH Z  51 " =    1.405
peak=    3.272 closest distance to " O   HOH Z 406 " =    1.035
peak=    3.272 closest distance to " O   HOH Z 371 " =    2.797
peak=    3.271 closest distance to " ND2 ASN A 284 " =    0.855
peak=    3.269 closest distance to " CG2 VAL A 296 " =    1.458
peak=    3.268 closest distance to " O   HOH Z 220 " =    1.574
peak=    3.267 closest distance to " O   HOH Z 244 " =    1.583
peak=    3.266 closest distance to " O   HOH Z 434 " =    1.410
peak=    3.265 closest distance to " O   HOH Z 345 " =    3.478
peak=    3.262 closest distance to " O   HOH Z 434 " =    1.851
peak=    3.261 closest distance to " O   HOH Z 392 " =    1.636
peak=    3.259 closest distance to " CD1 LEU A   5 " =    0.897
peak=    3.258 closest distance to " O   HOH Z 365 " =    3.560
peak=    3.254 closest distance to " O   HOH Z 331 " =    1.216
peak=    3.254 closest distance to " O   HOH Z 224 " =    1.417
peak=    3.247 closest distance to " O   HOH Z 135 " =    1.671
peak=    3.246 closest distance to " CB  TRP A 123 " =    1.043
peak=    3.244 closest distance to " CG2 ILE A  20 " =    1.252
peak=    3.239 closest distance to " O   HOH Z 222 " =    2.064
peak=    3.232 closest distance to " CG1 VAL A 153 " =    0.995
peak=    3.230 closest distance to " CA  LEU A 101 " =    1.056
peak=    3.230 closest distance to " O   HOH Z 230 " =    1.515
peak=    3.222 closest distance to " O   HOH Z 287 " =    2.301
peak=    3.222 closest distance to " OG ASER A 134 " =    1.370
peak=    3.216 closest distance to " O   HOH Z 189 " =    2.747
peak=    3.212 closest distance to " CB  LYS A  76 " =    1.054
peak=    3.209 closest distance to " N   ALA A 299 " =    1.463
peak=    3.207 closest distance to " O   HOH Z 373 " =    1.891
peak=    3.200 closest distance to " CB  TRP A 266 " =    1.033
peak=    3.199 closest distance to " CA  LEU A 222 " =    1.060
peak=    3.197 closest distance to " CA  ASN A  74 " =    1.398
peak=    3.185 closest distance to " O   HOH Z 172 " =    1.351
peak=    3.182 closest distance to " O   HOH Z 302 " =    1.570
peak=    3.180 closest distance to " CB  SER A  63 " =    1.418
peak=    3.179 closest distance to " CA  SER A  87 " =    1.001
peak=    3.174 closest distance to " N   ALA A 100 " =    0.762
peak=    3.174 closest distance to " O   HOH Z 180 " =    2.303
peak=    3.171 closest distance to " OD2 ASP A 298 " =    0.892
peak=    3.171 closest distance to " O   HOH Z 108 " =    1.935
peak=    3.169 closest distance to " OG BSER A  99 " =    2.879
peak=    3.165 closest distance to " CD2 LEU A  25 " =    1.229
peak=    3.164 closest distance to " O   HOH Z 101 " =    0.980
peak=    3.161 closest distance to " O   HOH Z 422 " =    2.230
peak=    3.161 closest distance to " O   ALA A 242 " =    0.936
peak=    3.160 closest distance to " OG1 THR A 246 " =    1.313
peak=    3.160 closest distance to " N   GLY A  98 " =    1.186
peak=    3.157 closest distance to " O   HOH Z 360 " =    1.195
peak=    3.146 closest distance to " O   HOH Z  69 " =    1.720
peak=    3.136 closest distance to " O   HOH Z   6 " =    1.885
peak=    3.131 closest distance to " CB  SER A  62 " =    1.251
peak=    3.130 closest distance to " CD1 TRP A 179 " =    1.012
peak=    3.129 closest distance to " CG1 VAL A 197 " =    0.858
peak=    3.129 closest distance to " CD2 LEU A 300 " =    1.264
peak=    3.129 closest distance to " O   HOH Z 130 " =    2.238
peak=    3.127 closest distance to " CG2 ILE A 151 " =    1.229
peak=    3.127 closest distance to " O   GLY A 302 " =    1.397
peak=    3.126 closest distance to " CD2 TYR A 169 " =    1.077
peak=    3.125 closest distance to " N   SER A  12 " =    1.474
peak=    3.119 closest distance to " O   GLY A 147 " =    1.247
peak=    3.117 closest distance to " CA  SER A  62 " =    1.253
peak=    3.115 closest distance to " N   GLY A 111 " =    1.337
peak=    3.110 closest distance to " O   HOH Z  32 " =    1.692
peak=    3.108 closest distance to " CB  TYR A  30 " =    1.839
peak=    3.108 closest distance to " CB  ASP A 140 " =    0.913
peak=    3.105 closest distance to " CA  VAL A 126 " =    1.346
peak=    3.105 closest distance to " CA  ARG A 195 " =    1.356
peak=    3.093 closest distance to " CB  ARG A  79 " =    1.322
peak=    3.082 closest distance to " O   HOH Z  32 " =    2.304
peak=    3.082 closest distance to " CG1 VAL A 250 " =    1.598
peak=    3.081 closest distance to " O   HOH Z 106 " =    2.452
peak=    3.081 closest distance to " O   HOH Z 262 " =    2.385
peak=    3.072 closest distance to " CB  ALA A 104 " =    1.045
peak=    3.060 closest distance to " OG1 THR A 246 " =    3.212
peak=    3.046 closest distance to " CD1 PHE A 283 " =    0.952
peak=    3.042 closest distance to " CB  SER A 210 " =    1.068

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 214         
Filter by distance & map next to the model:
   mapped sites are within: 0.692 - 5.470
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 212 from: 214
   mapped sites are within: 0.712 - 5.470

peak=   -5.278 closest distance to " C   SER A  63 " =    0.974
peak=   -4.899 closest distance to " CD  ARG A 138 " =    1.028
peak=   -4.544 closest distance to " O   SER A  62 " =    1.103
peak=   -4.521 closest distance to " OG  SER A  97 " =    2.329
peak=   -4.452 closest distance to " CB  ASN A 285 " =    1.926
peak=   -4.275 closest distance to " O   HOH Z  82 " =    1.459
peak=   -4.213 closest distance to " OG ASER A 134 " =    0.971
peak=   -4.205 closest distance to " O   PRO A 198 " =    1.268
peak=   -4.200 closest distance to " O   GLY A  80 " =    2.508
peak=   -4.047 closest distance to " O   LYS A 119 " =    0.788
peak=   -4.025 closest distance to " O   HOH Z 381 " =    0.712
peak=   -3.969 closest distance to " O   GLN A  73 " =    1.104
peak=   -3.931 closest distance to " CD1 LEU A  96 " =    2.264
peak=   -3.927 closest distance to " O   SER A  22 " =    1.082
peak=   -3.913 closest distance to " O   HOH Z 401 " =    0.961
peak=   -3.884 closest distance to " CB  ASN A  60 " =    1.227
peak=   -3.867 closest distance to " O   HOH Z 435 " =    2.351
peak=   -3.845 closest distance to " O   HOH Z 117 " =    1.081
peak=   -3.831 closest distance to " CD  ARG A  14 " =    3.107
peak=   -3.822 closest distance to " N   VAL A 125 " =    1.077
peak=   -3.783 closest distance to " CD2 TRP A 150 " =    1.436
peak=   -3.779 closest distance to " CB  ASP A  27 " =    2.563
peak=   -3.775 closest distance to " O   ASP A  65 " =    1.344
peak=   -3.773 closest distance to " CD2 LEU A 237 " =    2.457
peak=   -3.755 closest distance to " CA  GLY A  35 " =    1.865
peak=   -3.753 closest distance to " O   ALA A  51 " =    1.283
peak=   -3.747 closest distance to " CE1 PHE A  16 " =    1.218
peak=   -3.736 closest distance to " O   LYS A  76 " =    0.894
peak=   -3.732 closest distance to " CG  ASP A  50 " =    0.894
peak=   -3.727 closest distance to " O   HOH Z 390 " =    2.419
peak=   -3.719 closest distance to " CG1 ILE A 234 " =    1.917
peak=   -3.696 closest distance to " CA  GLY A  98 " =    1.629
peak=   -3.692 closest distance to " NH2AARG A 275 " =    5.470
peak=   -3.690 closest distance to " CA  GLY A 133 " =    1.994
peak=   -3.687 closest distance to " O   HOH Z 234 " =    4.681
peak=   -3.687 closest distance to " O   HOH Z 368 " =    1.435
peak=   -3.685 closest distance to " CG2 VAL A 230 " =    0.999
peak=   -3.681 closest distance to " O   HOH Z 264 " =    1.246
peak=   -3.676 closest distance to " O   HOH Z 313 " =    1.307
peak=   -3.667 closest distance to " O   SER A 135 " =    1.683
peak=   -3.657 closest distance to " O   HOH Z  24 " =    1.170
peak=   -3.656 closest distance to " C   ASP A  50 " =    0.924
peak=   -3.651 closest distance to " O   ALA A  10 " =    1.543
peak=   -3.647 closest distance to " ND2 ASN A 285 " =    2.202
peak=   -3.645 closest distance to " O   GLY A 287 " =    1.986
peak=   -3.642 closest distance to " O   GLY A  98 " =    2.155
peak=   -3.641 closest distance to " CB  ALA A 248 " =    1.881
peak=   -3.629 closest distance to " O   HOH Z 420 " =    4.243
peak=   -3.615 closest distance to " CG  PRO A 163 " =    2.515
peak=   -3.614 closest distance to " O   HOH Z 286 " =    1.426
peak=   -3.611 closest distance to " O   HOH Z 431 " =    0.960
peak=   -3.591 closest distance to " OD1 ASN A 249 " =    1.384
peak=   -3.585 closest distance to " NH1 ARG A 138 " =    0.961
peak=   -3.579 closest distance to " CG  PRO A 243 " =    1.844
peak=   -3.575 closest distance to " O   HOH Z 385 " =    0.902
peak=   -3.571 closest distance to " O   HOH Z  56 " =    0.817
peak=   -3.560 closest distance to " O   HOH Z 236 " =    2.064
peak=   -3.554 closest distance to " OG  SER A  63 " =    1.310
peak=   -3.551 closest distance to " OG1 THR A 178 " =    1.044
peak=   -3.547 closest distance to " O   HOH Z 186 " =    1.876
peak=   -3.545 closest distance to " NH2 ARG A  79 " =    1.625
peak=   -3.540 closest distance to " O   HOH Z 255 " =    0.873
peak=   -3.538 closest distance to " CD  GLN A  11 " =    0.977
peak=   -3.516 closest distance to " O   ALA A 165 " =    1.230
peak=   -3.513 closest distance to " CD1 LEU A   5 " =    2.496
peak=   -3.510 closest distance to " O   HOH Z 251 " =    4.808
peak=   -3.510 closest distance to " O  BHOH Z  74 " =    2.168
peak=   -3.504 closest distance to " CA  TYR A  68 " =    2.661
peak=   -3.500 closest distance to " CB  ALA A 244 " =    2.033
peak=   -3.498 closest distance to " CB  ALA A 227 " =    1.990
peak=   -3.496 closest distance to " CG  GLN A  11 " =    2.186
peak=   -3.485 closest distance to " O   ARG A 275 " =    0.821
peak=   -3.480 closest distance to " CB  ALA A 291 " =    1.705
peak=   -3.475 closest distance to " O   HOH Z 265 " =    5.077
peak=   -3.472 closest distance to " O   HOH Z 377 " =    1.749
peak=   -3.464 closest distance to " CB  PHE A 218 " =    1.112
peak=   -3.463 closest distance to " O   TRP A 150 " =    1.647
peak=   -3.462 closest distance to " O   ASP A 286 " =    1.178
peak=   -3.456 closest distance to " O   ILE A 106 " =    2.203
peak=   -3.450 closest distance to " O   ARG A  66 " =    0.998
peak=   -3.448 closest distance to " OD2 ASP A  50 " =    1.432
peak=   -3.440 closest distance to " CZ  ARG A  66 " =    0.844
peak=   -3.435 closest distance to " O   HOH Z  86 " =    1.080
peak=   -3.435 closest distance to " CB  ALA A 100 " =    2.232
peak=   -3.432 closest distance to " N   LYS A 119 " =    0.836
peak=   -3.431 closest distance to " CD  ARG A 259 " =    2.905
peak=   -3.423 closest distance to " OE1 GLN A 278 " =    1.645
peak=   -3.419 closest distance to " N   GLN A  58 " =    1.200
peak=   -3.416 closest distance to " CA  SER A  63 " =    1.244
peak=   -3.410 closest distance to " CA  GLN A  55 " =    1.157
peak=   -3.402 closest distance to " CB  ALA A   9 " =    2.516
peak=   -3.400 closest distance to " C   MET A 113 " =    1.195
peak=   -3.396 closest distance to " CG BLYS A 290 " =    0.852
peak=   -3.388 closest distance to " O   HOH Z  75 " =    1.799
peak=   -3.385 closest distance to " CA  LEU A 143 " =    1.117
peak=   -3.383 closest distance to " O   TRP A  70 " =    1.227
peak=   -3.383 closest distance to " CB  VAL A 125 " =    1.620
peak=   -3.372 closest distance to " O   ALA A 244 " =    1.679
peak=   -3.365 closest distance to " OD2 ASP A 286 " =    1.263
peak=   -3.363 closest distance to " CD  GLN A 194 " =    1.018
peak=   -3.361 closest distance to " O   HOH Z 163 " =    1.557
peak=   -3.360 closest distance to " CE2 TYR A  30 " =    2.729
peak=   -3.360 closest distance to " OE1 GLN A 223 " =    2.465
peak=   -3.351 closest distance to " O   PRO A 243 " =    2.501
peak=   -3.349 closest distance to " O   HOH Z 266 " =    4.376
peak=   -3.349 closest distance to " O   HOH Z   1 " =    3.241
peak=   -3.341 closest distance to " O   SER A  62 " =    1.614
peak=   -3.333 closest distance to " CB  ASN A 284 " =    1.190
peak=   -3.330 closest distance to " N   HIS A 115 " =    2.062
peak=   -3.328 closest distance to " CE2 PHE A 218 " =    2.490
peak=   -3.328 closest distance to " O   HOH Z 290 " =    1.173
peak=   -3.326 closest distance to " O   HOH Z 411 " =    4.400
peak=   -3.319 closest distance to " O   HOH Z 320 " =    1.835
peak=   -3.318 closest distance to " CD2 LEU A 228 " =    0.863
peak=   -3.316 closest distance to " O   HOH Z  52 " =    1.613
peak=   -3.316 closest distance to " CA  ASN A 127 " =    1.309
peak=   -3.311 closest distance to " O   ASN A 301 " =    1.572
peak=   -3.311 closest distance to " O   HOH Z 192 " =    2.391
peak=   -3.308 closest distance to " CD  GLU A 277 " =    2.457
peak=   -3.302 closest distance to " N   ARG A 156 " =    0.912
peak=   -3.300 closest distance to " O   PHE A  61 " =    1.022
peak=   -3.299 closest distance to " O  BHOH Z 338 " =    1.664
peak=   -3.299 closest distance to " O   HOH Z 230 " =    1.545
peak=   -3.284 closest distance to " O   ALA A 226 " =    1.184
peak=   -3.281 closest distance to " O   HOH Z 126 " =    1.821
peak=   -3.276 closest distance to " CD2 PHE A  61 " =    0.974
peak=   -3.272 closest distance to " NH2 ARG A  24 " =    1.981
peak=   -3.268 closest distance to " CG1 VAL A 257 " =    2.148
peak=   -3.265 closest distance to " SG BCYS A 201 " =    1.919
peak=   -3.265 closest distance to " O   LEU A 297 " =    0.780
peak=   -3.265 closest distance to " CG  GLN A  88 " =    0.771
peak=   -3.264 closest distance to " O   HIS A 115 " =    1.835
peak=   -3.264 closest distance to " CA  VAL A 296 " =    1.347
peak=   -3.262 closest distance to " O   SER A  22 " =    2.588
peak=   -3.261 closest distance to " CD2 LEU A 261 " =    2.281
peak=   -3.261 closest distance to " O   HOH Z  39 " =    1.158
peak=   -3.260 closest distance to " CG  MET A 105 " =    0.850
peak=   -3.259 closest distance to " O   HOH Z 350 " =    2.154
peak=   -3.258 closest distance to " CG1BVAL A  72 " =    1.980
peak=   -3.256 closest distance to " SG  CYS A 260 " =    1.838
peak=   -3.256 closest distance to " NE1 TRP A  70 " =    1.429
peak=   -3.252 closest distance to " CD  GLN A  77 " =    1.302
peak=   -3.252 closest distance to " CD  LYS A 289 " =    2.133
peak=   -3.252 closest distance to " O   VAL A 189 " =    2.406
peak=   -3.243 closest distance to " O   HOH Z 345 " =    2.123
peak=   -3.243 closest distance to " O   GLN A  11 " =    1.539
peak=   -3.235 closest distance to " O   HOH Z 117 " =    1.532
peak=   -3.233 closest distance to " O   HOH Z 274 " =    2.989
peak=   -3.232 closest distance to " CA  GLY A 241 " =    2.081
peak=   -3.218 closest distance to " O   PHE A 208 " =    1.618
peak=   -3.218 closest distance to " O   HOH Z 135 " =    0.871
peak=   -3.216 closest distance to " NE2 GLN A 194 " =    2.877
peak=   -3.214 closest distance to " O   ASN A 209 " =    2.201
peak=   -3.209 closest distance to " OG  SER A  87 " =    1.542
peak=   -3.209 closest distance to " CG  ARG A 219 " =    2.006
peak=   -3.206 closest distance to " O   TRP A 274 " =    4.717
peak=   -3.206 closest distance to " CE BMET A  47 " =    1.110
peak=   -3.204 closest distance to " O   HOH Z  60 " =    1.785
peak=   -3.202 closest distance to " O   HOH Z  71 " =    0.838
peak=   -3.200 closest distance to " CB  SER A 276 " =    1.365
peak=   -3.199 closest distance to " O   HOH Z  77 " =    1.497
peak=   -3.197 closest distance to " CB  SER A 271 " =    1.830
peak=   -3.197 closest distance to " O   HOH Z 392 " =    2.961
peak=   -3.196 closest distance to " ND2 ASN A 173 " =    1.758
peak=   -3.193 closest distance to " CG  ARG A 139 " =    1.912
peak=   -3.191 closest distance to " O   HOH Z 203 " =    1.404
peak=   -3.187 closest distance to " O   ASN A 285 " =    1.114
peak=   -3.181 closest distance to " OG ASER A 210 " =    1.913
peak=   -3.180 closest distance to " O   HOH Z 407 " =    3.310
peak=   -3.179 closest distance to " NE2 GLN A  58 " =    3.678
peak=   -3.179 closest distance to " CG1BVAL A  72 " =    4.454
peak=   -3.177 closest distance to " CG1 VAL A 296 " =    2.268
peak=   -3.177 closest distance to " OG1 THR A 294 " =    2.519
peak=   -3.175 closest distance to " CG  ASP A 200 " =    0.903
peak=   -3.173 closest distance to " O   HOH Z 397 " =    2.238
peak=   -3.172 closest distance to " O   HOH Z 134 " =    1.981
peak=   -3.170 closest distance to " CB  ASN A 209 " =    1.120
peak=   -3.165 closest distance to " O   THR A 178 " =    1.088
peak=   -3.161 closest distance to " N   ASP A 191 " =    1.162
peak=   -3.160 closest distance to " O   HOH Z 300 " =    1.083
peak=   -3.156 closest distance to " ND2 ASN A  60 " =    4.107
peak=   -3.151 closest distance to " O   ASP A 191 " =    1.907
peak=   -3.150 closest distance to " O   GLY A 118 " =    1.914
peak=   -3.147 closest distance to " O   HOH Z  60 " =    1.432
peak=   -3.145 closest distance to " CG2 THR A 221 " =    2.418
peak=   -3.143 closest distance to " N   SER A 276 " =    1.054
peak=   -3.141 closest distance to " OG  SER A   3 " =    1.386
peak=   -3.131 closest distance to " O   HOH Z 359 " =    1.889
peak=   -3.131 closest distance to " CZ  PHE A  61 " =    2.263
peak=   -3.130 closest distance to " O   HOH Z 325 " =    1.262
peak=   -3.127 closest distance to " O   HOH Z  57 " =    1.404
peak=   -3.125 closest distance to " OD2 ASP A 140 " =    0.910
peak=   -3.120 closest distance to " CB  PHE A  61 " =    1.238
peak=   -3.118 closest distance to " O   HOH Z 414 " =    1.402
peak=   -3.113 closest distance to " O   HOH Z 406 " =    1.153
peak=   -3.112 closest distance to " CA  GLY A 133 " =    2.166
peak=   -3.108 closest distance to " CD1 TRP A 274 " =    1.112
peak=   -3.106 closest distance to " C   PHE A 155 " =    0.861
peak=   -3.102 closest distance to " NE1 TRP A 177 " =    1.658
peak=   -3.101 closest distance to " C   ASN A 217 " =    1.483
peak=   -3.098 closest distance to " CB  PRO A 213 " =    1.671
peak=   -3.094 closest distance to " C   ASP A  50 " =    0.891
peak=   -3.088 closest distance to " O   HOH Z  69 " =    1.684
peak=   -3.083 closest distance to " O   HOH Z  43 " =    1.589
peak=   -3.074 closest distance to " CG  ASP A 162 " =    1.574
peak=   -3.066 closest distance to " N   ARG A 138 " =    1.655
peak=   -3.044 closest distance to " O   HOH Z 388 " =    1.549
peak=   -3.040 closest distance to " O   ASP A  50 " =    1.187
peak=   -3.035 closest distance to " O   HOH Z 178 " =    1.150
peak=   -3.025 closest distance to " O   HOH Z  93 " =    1.982
peak=   -3.015 closest distance to " OE1 GLN A 278 " =    2.044
peak=   -3.013 closest distance to " O   GLN A 194 " =    1.123

================= 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    :  0.5142 0.5158   6.310157e+00   6.306147e+00
   1_bss:  0.5062 0.5035   6.306930e+00   6.300667e+00
   1_xyz:  0.4596 0.4887   6.264895e+00   6.284086e+00
   1_adp:  0.4259 0.4874   6.236726e+00   6.285241e+00
   1_occ:  0.4260 0.4873   6.236842e+00   6.285547e+00
   2_bss:  0.4249 0.4837   6.236786e+00   6.284006e+00
   2_xyz:  0.3809 0.4511   6.158581e+00   6.249881e+00
   2_adp:  0.3687 0.4419   6.142939e+00   6.238179e+00
   2_occ:  0.3685 0.4417   6.142266e+00   6.237464e+00
   3_bss:  0.3679 0.4407   6.143242e+00   6.237420e+00
   3_xyz:  0.3133 0.3906   6.025962e+00   6.159554e+00
   3_adp:  0.2908 0.3736   5.977909e+00   6.133948e+00
   3_occ:  0.2906 0.3735   5.977618e+00   6.133767e+00
   4_bss:  0.2898 0.3718   5.976414e+00   6.131732e+00
   4_xyz:  0.2422 0.3174   5.824990e+00   6.005252e+00
   4_adp:  0.2241 0.2975   5.763012e+00   5.951765e+00
   4_occ:  0.2237 0.2972   5.762403e+00   5.951751e+00
   5_bss:  0.2239 0.2963   5.761364e+00   5.950163e+00
   5_xyz:  0.1804 0.2423   5.566976e+00   5.788118e+00
   5_adp:  0.1619 0.2249   5.479183e+00   5.718194e+00
   5_occ:  0.1618 0.2244   5.478041e+00   5.716584e+00
   5_bss:  0.1621 0.2239   5.475967e+00   5.714141e+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:  0.406  20.000   6.259   8.298   7.330   0.000   0.000   0.000
   1_xyz:  0.406  20.000   6.259   8.298   7.330   0.000   0.000   0.000
   1_adp:  0.406  20.000   6.259   8.298   7.330   0.000   0.000   0.000
   1_occ:  0.406  20.000   6.259   8.298   7.330   0.000   0.000   0.000
   2_bss:  0.359  34.192   3.457   4.488   4.677   0.000   0.000   0.000
   2_xyz:  0.359  34.192   3.457   4.488   4.677   0.000   0.000   0.000
   2_adp:  0.359  34.192   3.457   4.488   4.677   0.000   0.000   0.000
   2_occ:  0.359  34.192   3.457   4.488   4.677   0.000   0.000   0.000
   3_bss:  0.366  55.250   2.039   2.310   2.648   0.000   0.000   0.000
   3_xyz:  0.366  55.250   2.039   2.310   2.648   0.000   0.000   0.000
   3_adp:  0.366  55.250   2.039   2.310   2.648   0.000   0.000   0.000
   3_occ:  0.366  55.250   2.039   2.310   2.648   0.000   0.000   0.000
   4_bss:  0.356  53.267   1.045   0.920   1.489   0.000   0.000   0.000
   4_xyz:  0.356  53.267   1.045   0.920   1.489   0.000   0.000   0.000
   4_adp:  0.356  53.267   1.045   0.920   1.489   0.000   0.000   0.000
   4_occ:  0.356  53.267   1.045   0.920   1.489   0.000   0.000   0.000
   5_bss:  0.335  48.305   0.281   0.051   0.907   0.000   0.000   0.000
   5_xyz:  0.335  48.305   0.281   0.051   0.907   0.000   0.000   0.000
   5_adp:  0.335  48.305   0.281   0.051   0.907   0.000   0.000   0.000
   5_occ:  0.335  48.305   0.281   0.051   0.907   0.000   0.000   0.000
   5_bss:  0.317  48.315   0.067  -0.639   0.572  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  67.231 0.3002  0.3700    88947.345
   1_bss:  67.269 0.2987  0.4490    87014.824
   1_xyz:  62.250 0.3634  0.5361    77113.561
   1_adp:  63.058 0.3524  0.5847    78618.364
   1_occ:  63.146 0.3515  0.5827    79116.435
   2_bss:  62.799 0.3558  0.5355    78241.722
   2_xyz:  55.118 0.4543  0.6878    64122.058
   2_adp:  52.025 0.4945  0.7620    60314.924
   2_occ:  51.955 0.4953  0.7630    60098.175
   3_bss:  51.859 0.4965  0.7170    59999.925
   3_xyz:  43.152 0.6037  0.8587    44017.823
   3_adp:  40.054 0.6417  0.9017    39861.774
   3_occ:  40.062 0.6416  0.9014    39815.063
   4_bss:  39.981 0.6424  0.8650    39621.134
   4_xyz:  33.310 0.7198  0.9385    27229.393
   4_adp:  30.283 0.7546  0.9526    23600.256
   4_occ:  30.287 0.7545  0.9519    23586.950
   5_bss:  30.215 0.7552  0.9270    23429.338
   5_xyz:  24.115 0.8200  0.9788    15428.021
   5_adp:  21.963 0.8422  0.9800    13254.173
   5_occ:  21.916 0.8426  0.9802    13197.390
   5_bss:  21.834 0.8432  0.9660    13068.535
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.087   5.2938e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.087   5.2938e+01
   1_xyz:   1.707  0.013  0.106 18.529  0.007  4.104   1.4890e-01
   1_adp:   1.707  0.013  0.106 18.529  0.007  4.104   1.4890e-01
   1_occ:   1.707  0.013  0.106 18.529  0.007  4.104   1.4890e-01
   2_bss:   1.707  0.013  0.106 18.529  0.007  4.104   1.4890e-01
   2_xyz:   1.269  0.009  0.089 17.018  0.005  4.102   1.1014e-01
   2_adp:   1.269  0.009  0.089 17.018  0.005  4.102   1.1014e-01
   2_occ:   1.269  0.009  0.089 17.018  0.005  4.102   1.1014e-01
   3_bss:   1.269  0.009  0.089 17.018  0.005  4.102   1.1014e-01
   3_xyz:   1.254  0.009  0.090 16.602  0.005  4.102   9.4553e-02
   3_adp:   1.254  0.009  0.090 16.602  0.005  4.102   9.4553e-02
   3_occ:   1.254  0.009  0.090 16.602  0.005  4.102   9.4553e-02
   4_bss:   1.254  0.009  0.090 16.602  0.005  4.102   9.4553e-02
   4_xyz:   1.080  0.008  0.075 15.817  0.004  4.114   7.6138e-02
   4_adp:   1.080  0.008  0.075 15.817  0.004  4.114   7.6138e-02
   4_occ:   1.080  0.008  0.075 15.817  0.004  4.114   7.6138e-02
   5_bss:   1.080  0.008  0.075 15.817  0.004  4.114   7.6138e-02
   5_xyz:   1.033  0.007  0.072 15.693  0.004  4.105   6.7245e-02
   5_adp:   1.033  0.007  0.072 15.693  0.004  4.105   6.7245e-02
   5_occ:   1.033  0.007  0.072 15.693  0.004  4.105   6.7245e-02
   5_bss:   1.033  0.007  0.072 15.693  0.004  4.105   6.7245e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.8579e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.8579e+00
   1_xyz:  12.940  0.189  0.428 88.011  0.053  2.090   9.6840e-02
   1_adp:  12.940  0.189  0.428 88.011  0.053  2.090   9.6840e-02
   1_occ:  12.940  0.189  0.428 88.011  0.053  2.090   9.6840e-02
   2_bss:  12.940  0.189  0.428 88.011  0.053  2.090   9.6840e-02
   2_xyz:   7.756  0.071  0.277 78.694  0.047  1.943   5.6170e-02
   2_adp:   7.756  0.071  0.277 78.694  0.047  1.943   5.6170e-02
   2_occ:   7.756  0.071  0.277 78.694  0.047  1.943   5.6170e-02
   3_bss:   7.756  0.071  0.277 78.694  0.047  1.943   5.6170e-02
   3_xyz:   8.578  0.044  0.323 75.999  0.061  2.138   8.3420e-02
   3_adp:   8.578  0.044  0.323 75.999  0.061  2.138   8.3420e-02
   3_occ:   8.578  0.044  0.323 75.999  0.061  2.138   8.3420e-02
   4_bss:   8.578  0.044  0.323 75.999  0.061  2.138   8.3420e-02
   4_xyz:   7.431  0.065  0.294 73.598  0.018  2.268   7.9033e-02
   4_adp:   7.431  0.065  0.294 73.598  0.018  2.268   7.9033e-02
   4_occ:   7.431  0.065  0.294 73.598  0.018  2.268   7.9033e-02
   5_bss:   7.431  0.065  0.294 73.598  0.018  2.268   7.9033e-02
   5_xyz:   6.690  0.058  0.241 84.391  0.030  2.230   4.9832e-02
   5_adp:   6.690  0.058  0.241 84.391  0.030  2.230   4.9832e-02
   5_occ:   6.690  0.058  0.241 84.391  0.030  2.230   4.9832e-02
   5_bss:   6.690  0.058  0.241 84.391  0.030  2.230   4.9832e-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: 108.23   0.00  17.77 100.43   0.00  16.77 108.23   0.00  23.26
   1_occ: 108.23   0.00  17.77 100.43   0.00  16.77 108.23   0.00  23.26
   2_bss: 108.23   0.00  17.77 100.43   0.00  16.77 108.23   0.00  23.26
   2_xyz: 108.23   0.00  17.77 100.43   0.00  16.77 108.23   0.00  23.26
   2_adp: 106.82   0.00  16.56  99.47   0.00  15.15 106.82   0.00  24.24
   2_occ: 106.82   0.00  16.56  99.47   0.00  15.15 106.82   0.00  24.24
   3_bss: 106.82   0.00  16.56  99.47   0.00  15.15 106.82   0.00  24.24
   3_xyz: 106.82   0.00  16.56  99.47   0.00  15.15 106.82   0.00  24.24
   3_adp: 107.94   0.00  17.03 103.04   0.00  14.45 107.94   0.00  31.08
   3_occ: 107.94   0.00  17.03 103.04   0.00  14.45 107.94   0.00  31.08
   4_bss: 107.94   0.00  17.03 103.04   0.00  14.45 107.94   0.00  31.08
   4_xyz: 107.94   0.00  17.03 103.04   0.00  14.45 107.94   0.00  31.08
   4_adp: 106.76   0.00  16.34 105.92   0.00  12.72 106.76   0.00  36.11
   4_occ: 106.76   0.00  16.34 105.92   0.00  12.72 106.76   0.00  36.11
   5_bss: 106.76   0.00  16.34 105.92   0.00  12.72 106.76   0.00  36.11
   5_xyz: 106.76   0.00  16.34 105.92   0.00  12.72 106.76   0.00  36.11
   5_adp: 112.70   0.00  16.95 112.38   0.00  11.79 112.70   4.06  45.04
   5_occ: 112.70   0.00  16.95 112.38   0.00  11.79 112.70   4.06  45.04
   5_bss: 112.71   0.01  16.96 112.39   0.01  11.80 112.71   4.07  45.05
------------------------------------------------------------------------
 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:    1.272    0.032    0.408
   1_adp:    1.272    0.032    0.408
   1_occ:    1.272    0.032    0.408
   2_bss:    1.272    0.032    0.408
   2_xyz:    1.678    0.044    0.570
   2_adp:    1.678    0.044    0.570
   2_occ:    1.678    0.044    0.570
   3_bss:    1.678    0.044    0.570
   3_xyz:    1.729    0.038    0.712
   3_adp:    1.729    0.038    0.712
   3_occ:    1.729    0.038    0.712
   4_bss:    1.729    0.038    0.712
   4_xyz:    2.085    0.083    0.830
   4_adp:    2.085    0.083    0.830
   4_occ:    2.085    0.083    0.830
   5_bss:    2.085    0.083    0.830
   5_xyz:    2.280    0.051    0.928
   5_adp:    2.280    0.051    0.928
   5_occ:    2.280    0.051    0.928
   5_bss:    2.280    0.051    0.928
------------------------------------------------------------------------

CPU time actual refinement: 350.85


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_848/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_848/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_848/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_848/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_848/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 350.70 
  Macro-tasks:
    bulk solvent and scale       = 41.58  
    individual site refinement   = 156.46 
    weights calculation          = 32.94  
    collect and process          = 6.26   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 237.37 
  Micro-tasks:
    mask                            = 3.17   
    f_calc                          = 110.93 
    alpha_beta                      = 8.17   
    target                          = 1.11   
    gradients_wrt_atomic_parameters = 121.28 
    fmodel                         = 6.90   
    r_factors                      = 0.24   
    phase_errors                   = 9.44   
    foms                           = 0.32   
    TOTAL for micro-tasks          = 261.56 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.966 micro seconds
Total CPU time: 6.08 minutes
from_scatterers_fft:    598 calls, 110.60 s
gradients_fft:          544 calls, 107.97 s

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

# Date 2008-01-16 Time 02:34:12 PST -0800 (1200479652.73 s)
Start R-work = 0.5142, R-free = 0.5158 (no bulk solvent and anisotropic scale)
Final R-work = 0.1755, R-free = 0.2376 (no bulk solvent and anisotropic scale)

Start R-work = 0.5062, R-free = 0.5035
Final R-work = 0.1621, R-free = 0.2239