# Date 2008-01-16 Time 05:11:06 PST -0800 (1200489066.40 s)
#phil __OFF__

Command line arguments: "../625.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 12985
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 625

-------------------------------------------------------------------------------
  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.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.25, 45.9914, 88.1178, 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: 3.25, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.25, 45.9914, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0735 1.96324
Completeness in resolution range: 0.933743
Completeness with d_max=infinity: 0.930992

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0735
                             d_min =   1.9632

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.25, 45.9914, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0735 1.96324
Completeness in resolution range: 0.933743
Completeness with d_max=infinity: 0.930992

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0740 -  4.2020 [2203/2228]  1981   222  10.1%
  bin  2:  4.2020 -  3.3473 [2124/2144]  1916   208   9.8%
  bin  3:  3.3473 -  2.9277 [2085/2104]  1875   210  10.1%
  bin  4:  2.9277 -  2.6616 [2067/2097]  1854   213  10.3%
  bin  5:  2.6616 -  2.4717 [2066/2085]  1867   199   9.6%
  bin  6:  2.4717 -  2.3265 [2050/2075]  1843   207  10.1%
  bin  7:  2.3265 -  2.2104 [2015/2043]  1810   205  10.2%
  bin  8:  2.2104 -  2.1144 [2040/2076]  1831   209  10.2%
  bin  9:  2.1144 -  2.0333 [2027/2076]  1837   190   9.4%
  bin 10:  2.0333 -  1.9632 [ 912/2051]   816    96  10.5%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_625/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.64 -     2.29: 28
        2.29 -     2.94: 1626
        2.94 -     3.60: 4529
        3.60 -     4.25: 9220
        4.25 -     4.90: 12908
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OE1 GLN A  55 " - " O   HOH Z 403 "  1.640 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.764 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  41 " - " O   HOH Z 182 "  1.765 3.040 -x+1,y+1/2,-z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  ... (remaining 28306 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 =====================


==================== 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/noshake/run_625/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_625/model_refine_001.geo

CPU time processing inputs: 9.10


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.25 45.9914 88.1178 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
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4475   r_free= 0.4515   ksol= 0.00   Bsol= 0.00   scale= 0.901    |
|                                                                             |
| 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:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.264926                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0740 -  4.6872 0.99   1429  157 0.3610 0.3409      6.5637      6.4933|
|  2:  4.6872 -  3.7391 0.99   1381  157 0.3785 0.3941      6.7732       6.734|
|  3:  3.7391 -  3.2720 0.99   1353  149 0.4062 0.3886      6.6353      6.6291|
|  4:  3.2720 -  2.9753 0.99   1340  151 0.4438 0.4753      6.5091      6.5373|
|  5:  2.9753 -  2.7635 0.99   1332  145 0.4825 0.4440      6.3361      6.3481|
|  6:  2.7635 -  2.6014 0.99   1327  147 0.4702 0.5118      6.2423      6.1823|
|  7:  2.6014 -  2.4717 0.99   1331  146 0.4798 0.4811      6.2147      6.1742|
|  8:  2.4717 -  2.3645 0.98   1320  152 0.5062 0.5193      6.1686        6.16|
|  9:  2.3645 -  2.2738 0.98   1285  141 0.4918 0.5293      6.1072      6.1597|
| 10:  2.2738 -  2.1956 1.00   1330  147 0.5071 0.5073      6.0668      6.1019|
| 11:  2.1956 -  2.1272 0.98   1311  146 0.4976 0.4886      6.0238      5.9974|
| 12:  2.1272 -  2.0665 0.98   1291  137 0.4980 0.4703      5.9384      5.9598|
| 13:  2.0665 -  2.0122 0.92   1229  141 0.4917 0.4870       5.871      5.8028|
| 14:  2.0122 -  1.9632 0.29    371   43 0.5326 0.5410      5.8873      5.8615|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0740 -  4.6872  1429   157  0.76  29.09   0.83     0.80      55650.98|
|  2:  4.6872 -  3.7391  1381   157  0.74  32.04   0.91     0.85      93723.73|
|  3:  3.7391 -  3.2720  1353   149  0.62  42.12   0.94     0.81     104443.08|
|  4:  3.2720 -  2.9753  1340   151  0.53  49.81   0.91     0.71      98416.56|
|  5:  2.9753 -  2.7635  1332   145  0.45  55.58   0.89     0.64      74556.07|
|  6:  2.7635 -  2.6014  1327   147  0.43  57.44   0.90     0.59      65984.67|
|  7:  2.6014 -  2.4717  1331   146  0.41  59.17   0.92     0.56      60437.81|
|  8:  2.4717 -  2.3645  1320   152  0.38  61.61   0.91     0.55      57006.31|
|  9:  2.3645 -  2.2738  1285   141  0.38  61.59   0.94     0.54      52543.92|
| 10:  2.2738 -  2.1956  1330   147  0.38  61.63   0.93     0.56      46497.56|
| 11:  2.1956 -  2.1272  1311   146  0.37  62.11   0.95     0.56      45919.17|
| 12:  2.1272 -  2.0665  1291   137  0.37  62.59   0.95     0.57      41181.15|
| 13:  2.0665 -  2.0122  1229   141  0.34  64.40   0.94     0.57      36739.61|
| 14:  2.0122 -  1.9632   371    43  0.40  59.99   0.97     0.56      28266.35|
|alpha:            min =        0.54 max =            0.85 mean =         0.64|
|beta:             min =    28266.35 max =       104443.08 mean =     63702.45|
|figures of merit: min =        0.00 max =            1.00 mean =         0.48|
|phase err.(work): min =        0.00 max =           90.00 mean =        53.58|
|phase err.(test): min =        0.00 max =           89.92 mean =        54.19|
|-----------------------------------------------------------------------------|

============================== 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 = 16.806332             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.844   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.250960              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.768   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.007:  1367 |   0.001 -   0.989:  1519 |  1.640 -  1.966:        9 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.966 -  2.292:       19 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.292 -  2.618:       53 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.618 -  2.944:     1573 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.944 -  3.270:     1933 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.270 -  3.596:     2596 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.596 -  3.922:     4729 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.922 -  4.248:     4491 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.248 -  4.574:     5869 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.574 -  4.900:     7039 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.010    0.070  0.000 |       0.254 |              |
|     angle |     3299 |   1.822    9.874  0.001 |       1.000 |              |
| chirality |      348 |   0.101    0.314  0.000 |       0.257 |        0.178 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.109    4.900  1.640 |       0.405 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    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:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4475   r_free= 0.4515   ksol= 0.00   Bsol= 0.00   scale= 0.901    |
|                                                                             |
| 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:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.264926                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4352   r_free= 0.4437   ksol= 0.34   Bsol= 50.00   scale= 0.942   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.33,2.09,3.16,0.00,0.00,0.00); trace/3= 0.64                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.256168                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.290096             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.779   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.062761              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.479   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4352      final r-factor (work) = 0.3061          |
| start r-factor (free) = 0.4437      final r-factor (free) = 0.3474          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.7047 = 13.29 * 0.50 * 6.2493 + 1.00 * 0.1779                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 40.6646 = 13.29 * 0.50 * 6.0976 + 1.00 * 0.1461                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3061      final r-factor (work) = 0.2766          |
| start r-factor (free) = 0.3474      final r-factor (free) = 0.3578          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.4864 = 1.06 * 1.00 * 6.0976 + 1.00 * 0.0062                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.3192 = 1.06 * 1.00 * 5.9294 + 1.00 * 0.0176                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.79   18.40    None  None   None       |
|    all(noH): 2823   0      0.00    94.79   18.40    None  None   None       |
|    Sol.    : 438    0      0.00    94.79   41.59    None  None   None       |
|    Mac.    : 2385   0      0.00    76.09   14.14    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.479:  883   |   5:    47.394 -  56.872:   85        |
|      1:     9.479 -  18.958:  965   |   6:    56.872 -  66.351:   56        |
|      2:    18.958 -  28.436:  458   |   7:    66.351 -  75.830:   33        |
|      3:    28.436 -  37.915:  203   |   8:    75.830 -  85.308:    9        |
|      4:    37.915 -  47.394:  127   |   9:    85.308 -  94.787:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2766 r_free = 0.3578             target_work(ml) = 5.941         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2763 r_free = 0.3586             target_work(ml) = 5.941         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2763   r_free= 0.3586   ksol= 0.34   Bsol= 50.00   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.33,2.09,3.16,0.00,0.00,0.00); trace/3= 0.64                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.940980                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2736   r_free= 0.3563   ksol= 0.35   Bsol= 75.77   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.09,-0.36,1.02,-0.00,0.00,0.00); trace/3= -0.48                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.938385                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.994398              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.279   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.468756              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 143.802  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2736      final r-factor (work) = 0.2180          |
| start r-factor (free) = 0.3563      final r-factor (free) = 0.2776          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.9865 = 3.99 * 0.50 * 5.9289 + 1.00 * 0.1453                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.7623 = 3.99 * 0.50 * 5.8568 + 1.00 * 0.0652                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2180      final r-factor (work) = 0.2051          |
| start r-factor (free) = 0.2776      final r-factor (free) = 0.2650          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7630 = 0.47 * 1.00 * 5.8568 + 1.00 * 0.0176                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.7102 = 0.47 * 1.00 * 5.6966 + 1.00 * 0.0399                               |
|-----------------------------------------------------------------------------|
| number of iterations = 8       |    number of function evaluations = 14     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    95.22   18.28    None  None   None       |
|    all(noH): 2823   0      0.00    95.22   18.28    None  None   None       |
|    Sol.    : 438    0      3.55    95.22   42.23    None  None   None       |
|    Mac.    : 2385   0      0.00    77.52   13.89    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.522:  867   |   5:    47.609 -  57.131:   90        |
|      1:     9.522 -  19.044: 1076   |   6:    57.131 -  66.652:   52        |
|      2:    19.044 -  28.565:  373   |   7:    66.652 -  76.174:   30        |
|      3:    28.565 -  38.087:  186   |   8:    76.174 -  85.696:    8        |
|      4:    38.087 -  47.609:  137   |   9:    85.696 -  95.217:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2051 r_free = 0.2650             target_work(ml) = 5.679         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2049 r_free = 0.2649             target_work(ml) = 5.678         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2049   r_free= 0.2649   ksol= 0.35   Bsol= 75.77   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.09,-0.36,1.02,-0.00,0.00,0.00); trace/3= -0.48                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.678332                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2047   r_free= 0.2647   ksol= 0.33   Bsol= 64.04   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.99,-1.09,0.46,-0.00,0.00,0.00); trace/3= -0.87                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.676875                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.356544              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 96.152   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.843073              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 87.337   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2047      final r-factor (work) = 0.1611          |
| start r-factor (free) = 0.2647      final r-factor (free) = 0.2150          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.6239 = 3.36 * 0.50 * 5.6955 + 1.00 * 0.0652                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.4130 = 3.36 * 0.50 * 5.5708 + 1.00 * 0.0638                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1611      final r-factor (work) = 0.1446          |
| start r-factor (free) = 0.2150      final r-factor (free) = 0.1974          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7126 = 0.84 * 1.00 * 5.5708 + 1.00 * 0.0161                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5764 = 0.84 * 1.00 * 5.4134 + 1.00 * 0.0125                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.64   18.17    None  None   None       |
|    all(noH): 2823   0      0.00    97.64   18.17    None  None   None       |
|    Sol.    : 438    0      5.69    97.64   46.13    None  None   None       |
|    Mac.    : 2385   0      0.00    84.39   13.04    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.764: 1025   |   5:    48.818 -  58.582:   95        |
|      1:     9.764 -  19.527: 1078   |   6:    58.582 -  68.346:   86        |
|      2:    19.527 -  29.291:  259   |   7:    68.346 -  78.109:   43        |
|      3:    29.291 -  39.055:  118   |   8:    78.109 -  87.873:   14        |
|      4:    39.055 -  48.818:  100   |   9:    87.873 -  97.636:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1446 r_free = 0.1974             target_work(ml) = 5.371         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1445 r_free = 0.1973             target_work(ml) = 5.371         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1445   r_free= 0.1973   ksol= 0.33   Bsol= 64.04   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.99,-1.09,0.46,-0.00,0.00,0.00); trace/3= -0.87                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.370511                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1448   r_free= 0.1969   ksol= 0.33   Bsol= 66.05   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.21,-1.98,-0.06,-0.00,-0.00,-0.00); trace/3= -1.42                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.369608                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.750048              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 113.612  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.130483              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 127.920  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1448      final r-factor (work) = 0.1319          |
| start r-factor (free) = 0.1969      final r-factor (free) = 0.1810          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.8032 = 1.75 * 0.50 * 5.4163 + 1.00 * 0.0638                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.7160 = 1.75 * 0.50 * 5.3320 + 1.00 * 0.0503                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1319      final r-factor (work) = 0.1317          |
| start r-factor (free) = 0.1810      final r-factor (free) = 0.1753          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.7081 = 0.13 * 1.00 * 5.3320 + 1.00 * 0.0124                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.6983 = 0.13 * 1.00 * 5.2899 + 1.00 * 0.0081                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.23    90.23   17.00    None  None   None       |
|    all(noH): 2823   0      1.23    90.23   17.00    None  None   None       |
|    Sol.    : 438    0      6.04    90.23   41.03    None  None   None       |
|    Mac.    : 2385   0      1.23    83.22   12.59    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.227 -  10.127: 1107   |   5:    45.730 -  54.631:   92        |
|      1:    10.127 -  19.028: 1043   |   6:    54.631 -  63.532:   75        |
|      2:    19.028 -  27.929:  234   |   7:    63.532 -  72.433:   25        |
|      3:    27.929 -  36.830:  130   |   8:    72.433 -  81.333:   13        |
|      4:    36.830 -  45.730:   98   |   9:    81.333 -  90.234:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1317 r_free = 0.1753             target_work(ml) = 5.272         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1316 r_free = 0.1752             target_work(ml) = 5.272         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1316   r_free= 0.1752   ksol= 0.33   Bsol= 66.05   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.21,-1.98,-0.06,-0.00,-0.00,-0.00); trace/3= -1.42                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.271917                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1315   r_free= 0.1751   ksol= 0.32   Bsol= 55.87   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.33,-2.30,-0.22,-0.00,-0.00,-0.00); trace/3= -1.62                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.271594                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.777993              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 115.053  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.338434              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 153.368  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1315      final r-factor (work) = 0.1216          |
| start r-factor (free) = 0.1751      final r-factor (free) = 0.1650          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.7524 = 1.78 * 0.50 * 5.2892 + 1.00 * 0.0503                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.7108 = 1.78 * 0.50 * 5.2365 + 1.00 * 0.0556                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1216      final r-factor (work) = 0.1202          |
| start r-factor (free) = 0.1650      final r-factor (free) = 0.1650          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7803 = 0.34 * 1.00 * 5.2365 + 1.00 * 0.0081                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.4029 = 0.34 * 1.00 * 5.1985 + 1.00 * 0.6435                               |
|-----------------------------------------------------------------------------|
| number of iterations = 5       |    number of function evaluations = 8      |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    90.13   16.90    None  None   None       |
|    all(noH): 2823   0      0.00    90.13   16.90    None  None   None       |
|    Sol.    : 438    0      5.68    90.13   41.12    None  None   None       |
|    Mac.    : 2385   0      0.00    83.63   12.45    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 -   9.013:  888   |   5:    45.067 -  54.080:   97        |
|      1:     9.013 -  18.027: 1216   |   6:    54.080 -  63.093:   76        |
|      2:    18.027 -  27.040:  268   |   7:    63.093 -  72.106:   28        |
|      3:    27.040 -  36.053:  125   |   8:    72.106 -  81.120:   14        |
|      4:    36.053 -  45.067:  105   |   9:    81.120 -  90.133:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1202 r_free = 0.1650             target_work(ml) = 5.199         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1201 r_free = 0.1649             target_work(ml) = 5.199         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1201   r_free= 0.1649   ksol= 0.32   Bsol= 55.87   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.33,-2.30,-0.22,-0.00,-0.00,-0.00); trace/3= -1.62                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.199192                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0740 -  4.6872 0.99   1429  157 0.0994 0.1303      5.3937      5.5925|
|  2:  4.6872 -  3.7391 0.99   1381  157 0.0885 0.1219      5.4685       5.696|
|  3:  3.7391 -  3.2720 0.99   1353  149 0.1171 0.1538       5.548      5.8214|
|  4:  3.2720 -  2.9753 0.99   1340  151 0.1347 0.1835       5.524      5.6809|
|  5:  2.9753 -  2.7635 0.99   1332  145 0.1479 0.1840      5.3999      5.6055|
|  6:  2.7635 -  2.6014 0.99   1327  147 0.1346 0.2044      5.2654      5.5146|
|  7:  2.6014 -  2.4717 0.99   1331  146 0.1393 0.1655      5.2383      5.3647|
|  8:  2.4717 -  2.3645 0.98   1320  152 0.1294 0.1762      5.1242      5.3792|
|  9:  2.3645 -  2.2738 0.98   1285  141 0.1273 0.1933      5.0725      5.3451|
| 10:  2.2738 -  2.1956 1.00   1330  147 0.1195 0.1710      4.9662      5.2146|
| 11:  2.1956 -  2.1272 0.98   1311  146 0.1187 0.1942       4.972      5.3397|
| 12:  2.1272 -  2.0665 0.98   1291  137 0.1268 0.1828       4.936      5.1844|
| 13:  2.0665 -  2.0122 0.92   1229  141 0.1088 0.1547      4.7669      4.9706|
| 14:  2.0122 -  1.9632 0.29    371   43 0.0912 0.1473      4.5966      4.8527|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0740 -  4.6872  1429   157  0.94   9.10   0.97     0.94       7127.15|
|  2:  4.6872 -  3.7391  1381   157  0.95   8.21   1.01     1.00       9570.12|
|  3:  3.7391 -  3.2720  1353   149  0.93  12.47   1.03     1.03      11800.51|
|  4:  3.2720 -  2.9753  1340   151  0.91  15.20   1.01     0.99      11655.90|
|  5:  2.9753 -  2.7635  1332   145  0.90  16.72   0.99     0.97       9155.16|
|  6:  2.7635 -  2.6014  1327   147  0.89  17.22   0.98     0.95       7575.16|
|  7:  2.6014 -  2.4717  1331   146  0.90  16.72   0.99     0.96       6992.11|
|  8:  2.4717 -  2.3645  1320   152  0.90  16.39   0.99     0.96       5669.45|
|  9:  2.3645 -  2.2738  1285   141  0.90  15.92   0.99     0.96       5200.03|
| 10:  2.2738 -  2.1956  1330   147  0.90  15.75   1.00     0.98       4427.84|
| 11:  2.1956 -  2.1272  1311   146  0.90  16.69   0.98     0.93       4542.03|
| 12:  2.1272 -  2.0665  1291   137  0.90  16.91   1.00     1.00       4367.72|
| 13:  2.0665 -  2.0122  1229   141  0.90  16.63   0.99     0.97       3312.91|
| 14:  2.0122 -  1.9632   371    43  0.95  11.26   0.99     0.96       2183.92|
|alpha:            min =        0.93 max =            1.03 mean =         0.97|
|beta:             min =     2183.92 max =        11800.51 mean =      6980.68|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.95 mean =        14.77|
|phase err.(test): min =        0.00 max =           89.95 mean =        14.23|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1202   r_free= 0.1646   ksol= 0.32   Bsol= 55.87   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.24,-2.28,-0.21,-0.00,-0.00,-0.00); trace/3= -1.58                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.196930                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1202   r_free= 0.1646   ksol= 0.32   Bsol= 55.87   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.24,-2.28,-0.21,-0.00,-0.00,-0.00); trace/3= -1.58                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.196930                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0740 -  4.6872 0.99   1429  157 0.0992 0.1278      5.3735      5.5687|
|  2:  4.6872 -  3.7391 0.99   1381  157 0.0889 0.1199       5.464      5.6859|
|  3:  3.7391 -  3.2720 0.99   1353  149 0.1178 0.1517      5.5483      5.8112|
|  4:  3.2720 -  2.9753 0.99   1340  151 0.1348 0.1847      5.5231      5.6844|
|  5:  2.9753 -  2.7635 0.99   1332  145 0.1481 0.1835      5.3996      5.6026|
|  6:  2.7635 -  2.6014 0.99   1327  147 0.1345 0.2041      5.2646       5.514|
|  7:  2.6014 -  2.4717 0.99   1331  146 0.1394 0.1662      5.2377      5.3655|
|  8:  2.4717 -  2.3645 0.98   1320  152 0.1292 0.1757      5.1233      5.3785|
|  9:  2.3645 -  2.2738 0.98   1285  141 0.1273 0.1932      5.0725      5.3454|
| 10:  2.2738 -  2.1956 1.00   1330  147 0.1194 0.1712      4.9665      5.2164|
| 11:  2.1956 -  2.1272 0.98   1311  146 0.1186 0.1941      4.9723      5.3397|
| 12:  2.1272 -  2.0665 0.98   1291  137 0.1268 0.1829      4.9361      5.1846|
| 13:  2.0665 -  2.0122 0.92   1229  141 0.1087 0.1545       4.766      4.9695|
| 14:  2.0122 -  1.9632 0.29    371   43 0.0913 0.1471      4.5955      4.8511|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0740 -  4.6872  1429   157  0.94   8.67   0.97     0.94       6640.59|
|  2:  4.6872 -  3.7391  1381   157  0.95   8.00   1.01     1.00       9186.57|
|  3:  3.7391 -  3.2720  1353   149  0.93  12.34   1.03     1.03      11662.35|
|  4:  3.2720 -  2.9753  1340   151  0.91  15.19   1.01     0.99      11598.07|
|  5:  2.9753 -  2.7635  1332   145  0.90  16.69   0.99     0.97       9124.47|
|  6:  2.7635 -  2.6014  1327   147  0.89  17.19   0.98     0.95       7543.54|
|  7:  2.6014 -  2.4717  1331   146  0.90  16.69   0.99     0.96       6972.56|
|  8:  2.4717 -  2.3645  1320   152  0.90  16.38   0.99     0.96       5670.98|
|  9:  2.3645 -  2.2738  1285   141  0.90  15.93   1.00     0.96       5208.31|
| 10:  2.2738 -  2.1956  1330   147  0.90  15.77   1.01     0.98       4437.46|
| 11:  2.1956 -  2.1272  1311   146  0.90  16.71   0.99     0.93       4549.09|
| 12:  2.1272 -  2.0665  1291   137  0.90  16.92   1.00     1.00       4371.31|
| 13:  2.0665 -  2.0122  1229   141  0.90  16.62   1.00     0.98       3306.24|
| 14:  2.0122 -  1.9632   371    43  0.95  11.23   0.99     0.97       2175.94|
|alpha:            min =        0.93 max =            1.03 mean =         0.97|
|beta:             min =     2175.94 max =        11662.35 mean =      6891.62|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.99 mean =        14.70|
|phase err.(test): min =        0.00 max =           89.70 mean =        14.17|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.812)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    90.14   16.90    None  None   None       |
|    all(noH): 2823   0      0.00    90.14   16.90    None  None   None       |
|    Sol.    : 438    0      5.68    90.14   41.12    None  None   None       |
|    Mac.    : 2385   0      0.00    83.64   12.45    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:     0.003 -   9.016:  888   |   5:    45.069 -  54.083:   97        |
|      1:     9.016 -  18.030: 1216   |   6:    54.083 -  63.096:   76        |
|      2:    18.030 -  27.043:  268   |   7:    63.096 -  72.109:   28        |
|      3:    27.043 -  36.056:  125   |   8:    72.109 -  81.123:   14        |
|      4:    36.056 -  45.069:  105   |   9:    81.123 -  90.136:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 308         
Filter by distance & map next to the model:
   mapped sites are within: 0.597 - 4.692
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 304 from: 308
   mapped sites are within: 0.709 - 4.692

peak=    5.796 closest distance to " CG  PRO A  54 " =    1.464
peak=    5.731 closest distance to " NE2 GLN A  11 " =    1.270
peak=    5.445 closest distance to " O   HOH Z 142 " =    2.132
peak=    5.406 closest distance to " O   HOH Z 287 " =    2.169
peak=    5.325 closest distance to " O   HOH Z  63 " =    1.751
peak=    5.268 closest distance to " O   HOH Z   7 " =    1.579
peak=    5.196 closest distance to " O   HOH Z 417 " =    2.374
peak=    5.094 closest distance to " O   HOH Z 222 " =    1.175
peak=    5.017 closest distance to " O   HOH Z 423 " =    1.973
peak=    4.965 closest distance to " O   HOH Z  49 " =    1.304
peak=    4.960 closest distance to " O   HOH Z 126 " =    1.963
peak=    4.909 closest distance to " NH2 ARG A  56 " =    2.046
peak=    4.864 closest distance to " O   HOH Z 419 " =    2.358
peak=    4.832 closest distance to " O   HOH Z   9 " =    1.941
peak=    4.831 closest distance to " CB  GLN A 223 " =    1.527
peak=    4.737 closest distance to " O   HOH Z 380 " =    1.811
peak=    4.711 closest distance to " O   HOH Z 375 " =    1.233
peak=    4.663 closest distance to " O   HOH Z 403 " =    1.619
peak=    4.658 closest distance to " O   HOH Z 369 " =    2.116
peak=    4.632 closest distance to " CB  PRO A  54 " =    1.097
peak=    4.579 closest distance to " O   HOH Z 427 " =    2.522
peak=    4.570 closest distance to " O   HOH Z 105 " =    0.898
peak=    4.567 closest distance to " CB  SER A  63 " =    1.245
peak=    4.562 closest distance to " O   HOH Z  65 " =    1.092
peak=    4.560 closest distance to " O   HOH Z 232 " =    2.263
peak=    4.519 closest distance to " O   HOH Z 278 " =    1.285
peak=    4.406 closest distance to " O   HOH Z  78 " =    1.581
peak=    4.389 closest distance to " CB  ASN A 148 " =    1.435
peak=    4.376 closest distance to " CB  ARG A 275 " =    0.945
peak=    4.322 closest distance to " CG2 VAL A 257 " =    0.842
peak=    4.292 closest distance to " O   HOH Z  69 " =    1.328
peak=    4.285 closest distance to " O   HOH Z 425 " =    1.408
peak=    4.264 closest distance to " CG  TRP A 179 " =    2.226
peak=    4.257 closest distance to " CB  ARG A 190 " =    1.538
peak=    4.250 closest distance to " CG  PRO A 198 " =    1.278
peak=    4.228 closest distance to " ND2 ASN A 187 " =    1.723
peak=    4.227 closest distance to " CG  PRO A 213 " =    1.288
peak=    4.227 closest distance to " O   HOH Z  61 " =    1.640
peak=    4.219 closest distance to " CG  PRO A  90 " =    1.408
peak=    4.213 closest distance to " CB  ARG A  79 " =    1.155
peak=    4.190 closest distance to " CA  TYR A  30 " =    1.060
peak=    4.150 closest distance to " O   HOH Z 298 " =    1.998
peak=    4.122 closest distance to " CD  ARG A 159 " =    0.792
peak=    4.099 closest distance to " CZ3 TRP A 266 " =    1.149
peak=    4.093 closest distance to " CB  GLU A 277 " =    3.598
peak=    4.092 closest distance to " CA  ARG A 195 " =    1.241
peak=    4.084 closest distance to " CE  LYS A  76 " =    0.871
peak=    4.077 closest distance to " O   HOH Z  39 " =    0.949
peak=    4.056 closest distance to " CA  ALA A  51 " =    1.009
peak=    4.048 closest distance to " O   HOH Z 225 " =    1.659
peak=    4.043 closest distance to " NZ  LYS A 119 " =    2.432
peak=    4.041 closest distance to " O   HOH Z 422 " =    0.909
peak=    4.039 closest distance to " CA  VAL A 125 " =    1.123
peak=    4.035 closest distance to " O   HOH Z 145 " =    1.270
peak=    4.019 closest distance to " CE  LYS A 119 " =    1.264
peak=    4.018 closest distance to " NH2AARG A 190 " =    1.980
peak=    4.004 closest distance to " CB  SER A   3 " =    1.372
peak=    3.993 closest distance to " CB  GLN A 183 " =    1.205
peak=    3.980 closest distance to " CB  VAL A 265 " =    1.341
peak=    3.967 closest distance to " O   HOH Z 385 " =    0.709
peak=    3.953 closest distance to " O   HOH Z 215 " =    1.542
peak=    3.949 closest distance to " O   HOH Z 327 " =    1.664
peak=    3.946 closest distance to " CB  SER A 212 " =    1.406
peak=    3.938 closest distance to " CB  SER A 216 " =    0.922
peak=    3.934 closest distance to " NH1AARG A 145 " =    1.239
peak=    3.920 closest distance to " CA  SER A  87 " =    1.041
peak=    3.919 closest distance to " O   HOH Z 214 " =    2.358
peak=    3.865 closest distance to " O   HOH Z   1 " =    1.836
peak=    3.850 closest distance to " O   HOH Z 272 " =    1.771
peak=    3.848 closest distance to " CE3 TRP A 150 " =    0.992
peak=    3.847 closest distance to " O   HOH Z 405 " =    1.549
peak=    3.839 closest distance to " N   CYS A 260 " =    0.890
peak=    3.819 closest distance to " O   HOH Z 437 " =    1.693
peak=    3.801 closest distance to " CB  SER A  62 " =    0.796
peak=    3.798 closest distance to " O   SER A  87 " =    2.423
peak=    3.797 closest distance to " O   HOH Z  24 " =    1.825
peak=    3.794 closest distance to " O   HOH Z 362 " =    2.028
peak=    3.788 closest distance to " NE2 HIS A 207 " =    1.131
peak=    3.788 closest distance to " O   HOH Z  40 " =    2.084
peak=    3.775 closest distance to " CG  LEU A 167 " =    1.277
peak=    3.764 closest distance to " O   HOH Z  61 " =    1.721
peak=    3.764 closest distance to " CG  GLN A  58 " =    0.966
peak=    3.752 closest distance to " CB  LEU A 228 " =    1.074
peak=    3.750 closest distance to " O   HOH Z 316 " =    3.134
peak=    3.746 closest distance to " CA  ASN A 127 " =    1.080
peak=    3.746 closest distance to " O   ASN A  74 " =    1.417
peak=    3.728 closest distance to " O   HOH Z   1 " =    1.790
peak=    3.722 closest distance to " CB  ASN A  39 " =    0.924
peak=    3.715 closest distance to " O   HOH Z   2 " =    1.769
peak=    3.711 closest distance to " CB  ASN A 187 " =    1.043
peak=    3.710 closest distance to " O   HOH Z 286 " =    2.128
peak=    3.699 closest distance to " CB  GLU A  46 " =    1.032
peak=    3.698 closest distance to " OE1 GLN A  77 " =    1.218
peak=    3.697 closest distance to " NZ  LYS A 117 " =    2.697
peak=    3.692 closest distance to " O   HOH Z 421 " =    2.218
peak=    3.690 closest distance to " OG  SER A  62 " =    2.976
peak=    3.690 closest distance to " CB  GLU A 152 " =    1.269
peak=    3.680 closest distance to " CB  TRP A 266 " =    1.044
peak=    3.673 closest distance to " CG2 THR A 221 " =    1.070
peak=    3.673 closest distance to " O   HOH Z 414 " =    1.361
peak=    3.666 closest distance to " O   HOH Z 392 " =    1.282
peak=    3.666 closest distance to " CB  GLN A  88 " =    1.256
peak=    3.662 closest distance to " O   HOH Z 394 " =    1.753
peak=    3.662 closest distance to " O   HOH Z 357 " =    2.030
peak=    3.660 closest distance to " N   GLN A 278 " =    1.316
peak=    3.659 closest distance to " ND2BASN A 224 " =    0.930
peak=    3.659 closest distance to " O   TYR A 116 " =    1.307
peak=    3.652 closest distance to " CB  TYR A 169 " =    0.854
peak=    3.652 closest distance to " CB  ASN A 142 " =    0.962
peak=    3.649 closest distance to " CZ  PHE A 218 " =    1.112
peak=    3.629 closest distance to " O   HOH Z 406 " =    1.635
peak=    3.626 closest distance to " O   HOH Z 193 " =    1.633
peak=    3.619 closest distance to " O   HOH Z 156 " =    2.597
peak=    3.619 closest distance to " O   HOH Z 201 " =    1.445
peak=    3.615 closest distance to " CA  TYR A 116 " =    1.353
peak=    3.607 closest distance to " O   HOH Z  68 " =    2.061
peak=    3.606 closest distance to " CB  GLU A 128 " =    0.975
peak=    3.591 closest distance to " CA  ILE A 234 " =    0.993
peak=    3.583 closest distance to " O   HOH Z 218 " =    1.808
peak=    3.572 closest distance to " O   HOH Z 359 " =    1.431
peak=    3.562 closest distance to " CB  ASP A 124 " =    0.740
peak=    3.561 closest distance to " O   HOH Z  44 " =    1.824
peak=    3.560 closest distance to " O   HOH Z 434 " =    1.608
peak=    3.556 closest distance to " O   HOH Z 368 " =    3.627
peak=    3.553 closest distance to " CB  TYR A  30 " =    1.389
peak=    3.551 closest distance to " O   HOH Z  26 " =    1.285
peak=    3.551 closest distance to " CB  ALA A 160 " =    1.431
peak=    3.549 closest distance to " O   HOH Z 189 " =    2.779
peak=    3.549 closest distance to " CB  LEU A 300 " =    0.916
peak=    3.544 closest distance to " O   HOH Z 236 " =    1.514
peak=    3.543 closest distance to " O   HOH Z 261 " =    2.078
peak=    3.534 closest distance to " O   THR A 220 " =    1.541
peak=    3.534 closest distance to " N   SER A  97 " =    0.820
peak=    3.532 closest distance to " CB  SER A 276 " =    1.167
peak=    3.531 closest distance to " CD1 LEU A 300 " =    1.132
peak=    3.531 closest distance to " O   HOH Z 158 " =    2.925
peak=    3.523 closest distance to " O   HOH Z 213 " =    2.345
peak=    3.523 closest distance to " CG AARG A 275 " =    1.202
peak=    3.515 closest distance to " O   HOH Z 126 " =    1.509
peak=    3.514 closest distance to " CD2 TRP A 179 " =    1.193
peak=    3.500 closest distance to " O   HOH Z 305 " =    3.564
peak=    3.497 closest distance to " OD1 ASN A  69 " =    2.599
peak=    3.495 closest distance to " N   ARG A 156 " =    1.273
peak=    3.494 closest distance to " CA  THR A 264 " =    0.820
peak=    3.492 closest distance to " O   HOH Z  88 " =    3.919
peak=    3.489 closest distance to " CB  SER A 210 " =    0.816
peak=    3.488 closest distance to " O   HOH Z  10 " =    1.728
peak=    3.487 closest distance to " CD  ARG A 259 " =    1.746
peak=    3.482 closest distance to " CB  PHE A 130 " =    0.874
peak=    3.481 closest distance to " CB  ALA A 114 " =    0.864
peak=    3.481 closest distance to " O   HOH Z 183 " =    1.437
peak=    3.475 closest distance to " CG1BVAL A  72 " =    1.460
peak=    3.474 closest distance to " O   PHE A 192 " =    1.421
peak=    3.473 closest distance to " N   GLU A   2 " =    1.396
peak=    3.472 closest distance to " O   HOH Z 154 " =    2.028
peak=    3.469 closest distance to " CA  ASP A 124 " =    0.799
peak=    3.469 closest distance to " O   HOH Z 368 " =    1.695
peak=    3.467 closest distance to " CB  LYS A 117 " =    1.211
peak=    3.466 closest distance to " O   HOH Z 112 " =    1.045
peak=    3.466 closest distance to " CG2 ILE A 120 " =    1.281
peak=    3.461 closest distance to " O   HOH Z  88 " =    3.387
peak=    3.460 closest distance to " CB  ASN A 110 " =    1.059
peak=    3.459 closest distance to " CB  ASP A 191 " =    1.231
peak=    3.453 closest distance to " O   HOH Z 234 " =    3.729
peak=    3.447 closest distance to " O   HOH Z  40 " =    2.088
peak=    3.447 closest distance to " O   HOH Z 422 " =    2.471
peak=    3.445 closest distance to " O   HOH Z 172 " =    2.347
peak=    3.441 closest distance to " CB  PRO A  90 " =    1.051
peak=    3.440 closest distance to " O   HOH Z 258 " =    2.098
peak=    3.435 closest distance to " CA  TYR A  30 " =    1.076
peak=    3.429 closest distance to " O   HOH Z 116 " =    3.058
peak=    3.427 closest distance to " O   PRO A 198 " =    1.320
peak=    3.427 closest distance to " O   HOH Z 285 " =    2.569
peak=    3.422 closest distance to " O   HOH Z 411 " =    3.876
peak=    3.420 closest distance to " ND1 HIS A  86 " =    1.689
peak=    3.416 closest distance to " O   HOH Z 394 " =    3.773
peak=    3.415 closest distance to " CG  PRO A 243 " =    1.087
peak=    3.414 closest distance to " O   HOH Z 180 " =    2.209
peak=    3.412 closest distance to " O   HOH Z 391 " =    2.891
peak=    3.411 closest distance to " CB  THR A  31 " =    1.610
peak=    3.410 closest distance to " CB  ILE A 120 " =    1.396
peak=    3.406 closest distance to " CD  LYS A  76 " =    1.913
peak=    3.405 closest distance to " CB  ALA A  43 " =    0.798
peak=    3.402 closest distance to " OE2 GLU A  53 " =    2.007
peak=    3.400 closest distance to " O   HOH Z 368 " =    4.357
peak=    3.398 closest distance to " OG BSER A  99 " =    2.385
peak=    3.397 closest distance to " CA  ALA A 233 " =    1.265
peak=    3.396 closest distance to " O   HOH Z 365 " =    2.725
peak=    3.394 closest distance to " CG2 VAL A 197 " =    1.078
peak=    3.394 closest distance to " O   HOH Z 153 " =    3.724
peak=    3.388 closest distance to " O   HOH Z 352 " =    1.838
peak=    3.386 closest distance to " CB  ASN A 215 " =    1.072
peak=    3.383 closest distance to " OG BSER A 134 " =    2.916
peak=    3.381 closest distance to " CB  MET A  40 " =    0.709
peak=    3.374 closest distance to " CB  ALA A   1 " =    4.692
peak=    3.373 closest distance to " O   HOH Z 248 " =    1.617
peak=    3.371 closest distance to " O   HOH Z  44 " =    2.671
peak=    3.368 closest distance to " O   HOH Z  78 " =    1.967
peak=    3.366 closest distance to " N   SER A 271 " =    1.009
peak=    3.358 closest distance to " CB  TRP A 179 " =    1.456
peak=    3.357 closest distance to " O   HOH Z 250 " =    1.516
peak=    3.355 closest distance to " CG  ARG A 159 " =    0.739
peak=    3.352 closest distance to " CB  ARG A 138 " =    0.924
peak=    3.347 closest distance to " NH2BARG A 190 " =    1.400
peak=    3.345 closest distance to " CA  ILE A 106 " =    0.765
peak=    3.339 closest distance to " OG BSER A 164 " =    2.357
peak=    3.327 closest distance to " O   HOH Z 245 " =    0.908
peak=    3.325 closest distance to " O   HOH Z 139 " =    0.914
peak=    3.324 closest distance to " CA  MET A 105 " =    0.889
peak=    3.323 closest distance to " O   HOH Z 132 " =    4.125
peak=    3.321 closest distance to " NH1BARG A 145 " =    1.320
peak=    3.319 closest distance to " ND2 ASN A 249 " =    0.861
peak=    3.317 closest distance to " N   PHE A 130 " =    1.247
peak=    3.317 closest distance to " O   HOH Z 128 " =    1.956
peak=    3.313 closest distance to " CA  ASN A 217 " =    1.211
peak=    3.306 closest distance to " O   HOH Z   3 " =    1.931
peak=    3.303 closest distance to " O   HOH Z 219 " =    2.102
peak=    3.292 closest distance to " O   HOH Z 393 " =    1.361
peak=    3.291 closest distance to " N   TYR A  15 " =    1.067
peak=    3.291 closest distance to " OG BSER A 164 " =    1.282
peak=    3.286 closest distance to " CB  THR A 157 " =    1.181
peak=    3.280 closest distance to " CB  TRP A 150 " =    1.046
peak=    3.279 closest distance to " O   HOH Z 291 " =    1.514
peak=    3.273 closest distance to " CG2 ILE A  20 " =    1.602
peak=    3.272 closest distance to " NZ  LYS A 117 " =    1.398
peak=    3.268 closest distance to " CE3 TRP A  85 " =    1.046
peak=    3.264 closest distance to " O   HOH Z 211 " =    0.963
peak=    3.262 closest distance to " O   HOH Z 128 " =    2.114
peak=    3.258 closest distance to " O   HOH Z 207 " =    2.313
peak=    3.258 closest distance to " O   HOH Z  43 " =    1.171
peak=    3.258 closest distance to " O   HOH Z 120 " =    3.593
peak=    3.253 closest distance to " CB  PRO A 243 " =    1.324
peak=    3.252 closest distance to " O   PRO A 198 " =    1.543
peak=    3.251 closest distance to " CA  THR A 221 " =    1.006
peak=    3.249 closest distance to " O   HOH Z 402 " =    1.568
peak=    3.244 closest distance to " O   HOH Z  42 " =    1.615
peak=    3.244 closest distance to " O   HOH Z 128 " =    1.912
peak=    3.242 closest distance to " NH2BARG A 145 " =    1.843
peak=    3.228 closest distance to " CB  VAL A 202 " =    1.581
peak=    3.224 closest distance to " CA  ARG A  36 " =    0.998
peak=    3.223 closest distance to " O   HOH Z 148 " =    3.465
peak=    3.215 closest distance to " O   HOH Z  88 " =    2.751
peak=    3.214 closest distance to " O   HOH Z 344 " =    3.121
peak=    3.207 closest distance to " CB  ALA A 114 " =    1.396
peak=    3.206 closest distance to " CZ  PHE A  38 " =    1.273
peak=    3.206 closest distance to " O   HOH Z 188 " =    2.105
peak=    3.204 closest distance to " CB  ARG A 102 " =    0.745
peak=    3.202 closest distance to " CA  SER A  95 " =    0.995
peak=    3.199 closest distance to " O   HOH Z 181 " =    2.139
peak=    3.198 closest distance to " O   HOH Z 425 " =    1.978
peak=    3.195 closest distance to " O  BHOH Z  74 " =    1.357
peak=    3.195 closest distance to " O   HOH Z 294 " =    1.505
peak=    3.194 closest distance to " CB  ALA A 291 " =    1.183
peak=    3.193 closest distance to " CA  ALA A  21 " =    1.093
peak=    3.192 closest distance to " CB  ARG A  79 " =    0.883
peak=    3.180 closest distance to " O   GLY A 302 " =    2.146
peak=    3.179 closest distance to " O   HOH Z 287 " =    2.050
peak=    3.174 closest distance to " CA  ALA A 180 " =    1.376
peak=    3.173 closest distance to " CB  SER A  99 " =    0.903
peak=    3.170 closest distance to " O   HOH Z 148 " =    2.066
peak=    3.168 closest distance to " CA  ARG A 159 " =    1.342
peak=    3.164 closest distance to " O   HOH Z  97 " =    1.953
peak=    3.162 closest distance to " CG1 ILE A 151 " =    1.001
peak=    3.160 closest distance to " CA  ARG A 102 " =    1.161
peak=    3.156 closest distance to " O   HOH Z  21 " =    1.710
peak=    3.156 closest distance to " CD  PRO A 243 " =    1.774
peak=    3.152 closest distance to " CD  ARG A 269 " =    0.887
peak=    3.148 closest distance to " O   HOH Z 130 " =    2.118
peak=    3.148 closest distance to " CD1 ILE A  33 " =    1.747
peak=    3.146 closest distance to " CG2 ILE A 239 " =    0.793
peak=    3.144 closest distance to " O   HOH Z 119 " =    4.148
peak=    3.142 closest distance to " CG  GLN A  89 " =    1.566
peak=    3.139 closest distance to " O   HOH Z  49 " =    3.409
peak=    3.138 closest distance to " O   HOH Z  47 " =    2.005
peak=    3.137 closest distance to " NE AARG A 275 " =    1.413
peak=    3.136 closest distance to " CG  LYS A 119 " =    1.117
peak=    3.135 closest distance to " N   ASN A 127 " =    1.392
peak=    3.133 closest distance to " CA  ILE A 263 " =    1.096
peak=    3.131 closest distance to " O   HOH Z 325 " =    2.252
peak=    3.129 closest distance to " O   HOH Z 371 " =    3.069
peak=    3.126 closest distance to " NH1 ARG A  14 " =    1.110
peak=    3.119 closest distance to " O   HOH Z 272 " =    2.147
peak=    3.118 closest distance to " O   HOH Z  59 " =    1.750
peak=    3.112 closest distance to " O   HOH Z  58 " =    1.820
peak=    3.110 closest distance to " CA  ALA A 129 " =    1.228
peak=    3.102 closest distance to " NH1 ARG A 138 " =    1.025
peak=    3.101 closest distance to " CA  ALA A 100 " =    1.034
peak=    3.100 closest distance to " O   HOH Z 132 " =    1.026
peak=    3.099 closest distance to " CD  LYS A 166 " =    1.321
peak=    3.096 closest distance to " CB  LEU A  83 " =    0.725
peak=    3.096 closest distance to " N   MET A 188 " =    1.802
peak=    3.091 closest distance to " O   ASN A 209 " =    1.533
peak=    3.088 closest distance to " O   THR A 294 " =    0.986
peak=    3.077 closest distance to " CB  GLU A 152 " =    1.243
peak=    3.073 closest distance to " CB  ASN A 285 " =    0.946
peak=    3.060 closest distance to " O   HOH Z 106 " =    4.051
peak=    3.054 closest distance to " CB  TYR A  30 " =    1.282
peak=    3.050 closest distance to " CB  ARG A 156 " =    1.054
peak=    3.049 closest distance to " NE1 TRP A  85 " =    1.015
peak=    3.048 closest distance to " CZ3 TRP A 274 " =    1.377
peak=    3.042 closest distance to " CA  PRO A  54 " =    1.015
peak=    3.028 closest distance to " O   HOH Z 194 " =    2.384
peak=    3.018 closest distance to " CB  ALA A 248 " =    0.960
peak=    3.014 closest distance to " O   HOH Z 213 " =    2.135

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 199         
Filter by distance & map next to the model:
   mapped sites are within: 0.510 - 5.851
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 196 from: 199
   mapped sites are within: 0.783 - 5.851

peak=   -4.419 closest distance to " CD  ARG A  14 " =    3.199
peak=   -4.413 closest distance to " CB  PRO A 243 " =    2.612
peak=   -4.303 closest distance to " O   PRO A 198 " =    1.160
peak=   -4.219 closest distance to " O   HOH Z  60 " =    1.499
peak=   -4.215 closest distance to " O   HOH Z 131 " =    3.990
peak=   -4.208 closest distance to " O   HOH Z 211 " =    1.012
peak=   -4.142 closest distance to " CB  ALA A  43 " =    2.422
peak=   -4.128 closest distance to " O   HOH Z 351 " =    1.552
peak=   -4.122 closest distance to " O   HOH Z 377 " =    1.860
peak=   -4.060 closest distance to " O   SER A  22 " =    2.681
peak=   -4.056 closest distance to " O   HOH Z 290 " =    0.993
peak=   -4.053 closest distance to " CA  GLY A  98 " =    1.801
peak=   -4.010 closest distance to " CD  ARG A 156 " =    2.042
peak=   -3.993 closest distance to " OG BSER A 134 " =    1.391
peak=   -3.968 closest distance to " O   HOH Z 231 " =    2.036
peak=   -3.964 closest distance to " O   HOH Z 185 " =    2.127
peak=   -3.961 closest distance to " CA  GLY A 241 " =    2.262
peak=   -3.960 closest distance to " O   ALA A  10 " =    1.697
peak=   -3.947 closest distance to " CG1 VAL A 112 " =    2.639
peak=   -3.937 closest distance to " O   HOH Z 385 " =    1.675
peak=   -3.901 closest distance to " O   VAL A  67 " =    2.582
peak=   -3.869 closest distance to " O   HOH Z  24 " =    1.050
peak=   -3.868 closest distance to " CD  GLU A 277 " =    1.074
peak=   -3.845 closest distance to " O   HOH Z 298 " =    2.514
peak=   -3.845 closest distance to " CD1 LEU A 255 " =    2.938
peak=   -3.827 closest distance to " O   HOH Z 231 " =    0.938
peak=   -3.818 closest distance to " CD1 LEU A 101 " =    2.216
peak=   -3.812 closest distance to " CG  GLN A  88 " =    0.831
peak=   -3.801 closest distance to " O   HOH Z  69 " =    1.327
peak=   -3.798 closest distance to " CG2 THR A  18 " =    2.773
peak=   -3.775 closest distance to " N   THR A 157 " =    1.509
peak=   -3.774 closest distance to " O   HOH Z  28 " =    1.504
peak=   -3.756 closest distance to " CZ2 TRP A  92 " =    2.792
peak=   -3.756 closest distance to " CH2 TRP A 179 " =    1.227
peak=   -3.739 closest distance to " CA  GLY A 133 " =    1.936
peak=   -3.711 closest distance to " C   HIS A 108 " =    1.209
peak=   -3.680 closest distance to " CE BMET A  47 " =    1.201
peak=   -3.671 closest distance to " O   GLU A 152 " =    1.362
peak=   -3.666 closest distance to " O   HOH Z 198 " =    1.223
peak=   -3.662 closest distance to " O   SER A 135 " =    1.474
peak=   -3.657 closest distance to " O   HOH Z 266 " =    5.308
peak=   -3.652 closest distance to " CB  ALA A 291 " =    2.217
peak=   -3.636 closest distance to " O   HOH Z 429 " =    1.927
peak=   -3.630 closest distance to " CB  ALA A 114 " =    2.558
peak=   -3.613 closest distance to " CD2 TYR A 293 " =    1.862
peak=   -3.595 closest distance to " CG2 ILE A  20 " =    3.002
peak=   -3.581 closest distance to " CB  ASN A  45 " =    2.089
peak=   -3.579 closest distance to " CA  GLY A  35 " =    2.052
peak=   -3.564 closest distance to " O   HOH Z 219 " =    4.579
peak=   -3.545 closest distance to " ND2 ASN A 249 " =    2.199
peak=   -3.544 closest distance to " CB  PHE A 192 " =    1.909
peak=   -3.539 closest distance to " O   HOH Z 313 " =    1.707
peak=   -3.538 closest distance to " O   HOH Z  11 " =    1.666
peak=   -3.537 closest distance to " O   HOH Z 166 " =    1.807
peak=   -3.527 closest distance to " CB  ALA A 158 " =    1.699
peak=   -3.527 closest distance to " CE  MET A 105 " =    2.573
peak=   -3.524 closest distance to " CG  GLN A  58 " =    0.955
peak=   -3.513 closest distance to " CB  ASP A 132 " =    2.380
peak=   -3.510 closest distance to " CG  MET A 105 " =    1.003
peak=   -3.507 closest distance to " NE2 GLN A 278 " =    1.576
peak=   -3.498 closest distance to " O   HOH Z 134 " =    3.800
peak=   -3.494 closest distance to " O   HOH Z 108 " =    1.248
peak=   -3.492 closest distance to " O   HOH Z 140 " =    1.165
peak=   -3.490 closest distance to " N   ALA A  43 " =    2.550
peak=   -3.486 closest distance to " O   HOH Z 276 " =    1.466
peak=   -3.484 closest distance to " CE  LYS A  76 " =    2.806
peak=   -3.483 closest distance to " CE2 TYR A  30 " =    2.595
peak=   -3.480 closest distance to " CG1 VAL A 112 " =    3.172
peak=   -3.476 closest distance to " OG  SER A 245 " =    1.334
peak=   -3.475 closest distance to " CZ2 TRP A 274 " =    1.018
peak=   -3.474 closest distance to " N   GLN A  58 " =    1.830
peak=   -3.472 closest distance to " O   HOH Z 275 " =    1.689
peak=   -3.460 closest distance to " O   HOH Z  39 " =    1.089
peak=   -3.458 closest distance to " C   ASP A 270 " =    1.383
peak=   -3.449 closest distance to " O   HOH Z 216 " =    1.383
peak=   -3.448 closest distance to " O   HOH Z  49 " =    1.091
peak=   -3.447 closest distance to " O   HOH Z 359 " =    3.079
peak=   -3.445 closest distance to " O   PRO A 163 " =    1.511
peak=   -3.445 closest distance to " OG  SER A  97 " =    2.131
peak=   -3.442 closest distance to " CA  ASP A 298 " =    1.153
peak=   -3.431 closest distance to " OG BSER A 134 " =    1.866
peak=   -3.430 closest distance to " OD1 ASP A 171 " =    1.642
peak=   -3.427 closest distance to " O   HOH Z 372 " =    2.433
peak=   -3.425 closest distance to " CB  ASP A 132 " =    2.375
peak=   -3.425 closest distance to " CB  ASN A  39 " =    2.268
peak=   -3.424 closest distance to " OD2 ASP A 171 " =    2.218
peak=   -3.422 closest distance to " CD1 ILE A 239 " =    2.561
peak=   -3.421 closest distance to " CG  ASN A  39 " =    1.685
peak=   -3.419 closest distance to " O   GLN A 240 " =    2.072
peak=   -3.407 closest distance to " CD2 PHE A  61 " =    2.013
peak=   -3.407 closest distance to " CG2 THR A 178 " =    2.184
peak=   -3.396 closest distance to " O   HOH Z 412 " =    4.132
peak=   -3.391 closest distance to " O   PRO A 198 " =    1.375
peak=   -3.391 closest distance to " CB  GLN A  55 " =    1.372
peak=   -3.389 closest distance to " CG2 ILE A 151 " =    2.539
peak=   -3.388 closest distance to " O   HOH Z 389 " =    1.358
peak=   -3.386 closest distance to " O   HOH Z  73 " =    2.275
peak=   -3.381 closest distance to " O   HOH Z 100 " =    1.270
peak=   -3.377 closest distance to " CB  TYR A  15 " =    2.238
peak=   -3.370 closest distance to " CD2 LEU A 237 " =    2.754
peak=   -3.367 closest distance to " O   HOH Z 374 " =    1.841
peak=   -3.353 closest distance to " CA  GLY A 203 " =    2.395
peak=   -3.350 closest distance to " O   HOH Z  71 " =    1.121
peak=   -3.347 closest distance to " O   HOH Z 174 " =    2.713
peak=   -3.344 closest distance to " ND2 ASN A 285 " =    2.114
peak=   -3.328 closest distance to " O   HOH Z 407 " =    3.094
peak=   -3.327 closest distance to " O   HOH Z 111 " =    2.054
peak=   -3.323 closest distance to " CD1 ILE A 199 " =    2.627
peak=   -3.323 closest distance to " O   HOH Z   1 " =    1.309
peak=   -3.316 closest distance to " CB  ASP A 200 " =    2.556
peak=   -3.313 closest distance to " O   HOH Z  52 " =    1.274
peak=   -3.306 closest distance to " OE1 GLN A 183 " =    1.614
peak=   -3.302 closest distance to " O   HOH Z 105 " =    1.628
peak=   -3.302 closest distance to " CG  LEU A 167 " =    1.010
peak=   -3.300 closest distance to " O   VAL A 189 " =    2.577
peak=   -3.295 closest distance to " O   HOH Z 316 " =    1.796
peak=   -3.287 closest distance to " CE2 PHE A 218 " =    2.475
peak=   -3.283 closest distance to " O   ALA A   1 " =    1.658
peak=   -3.280 closest distance to " O   LEU A 101 " =    2.259
peak=   -3.280 closest distance to " N   GLN A 122 " =    1.367
peak=   -3.278 closest distance to " CG  GLN A 223 " =    1.912
peak=   -3.276 closest distance to " CB  ALA A 291 " =    2.181
peak=   -3.276 closest distance to " CG2 ILE A 263 " =    2.375
peak=   -3.276 closest distance to " O   HOH Z 389 " =    2.154
peak=   -3.275 closest distance to " O   ILE A  49 " =    1.695
peak=   -3.271 closest distance to " O   HOH Z  26 " =    0.927
peak=   -3.270 closest distance to " NH2 ARG A  79 " =    2.216
peak=   -3.268 closest distance to " CB  ALA A  10 " =    2.282
peak=   -3.264 closest distance to " O   HOH Z 364 " =    2.819
peak=   -3.263 closest distance to " O   HOH Z  65 " =    1.321
peak=   -3.257 closest distance to " CA  ASP A  27 " =    2.360
peak=   -3.251 closest distance to " CG  PHE A 283 " =    2.679
peak=   -3.249 closest distance to " CG  TRP A 266 " =    1.778
peak=   -3.241 closest distance to " CB  TRP A  85 " =    2.425
peak=   -3.240 closest distance to " O   HOH Z 414 " =    1.297
peak=   -3.238 closest distance to " O   HOH Z  51 " =    0.794
peak=   -3.235 closest distance to " CB  PRO A  54 " =    2.447
peak=   -3.233 closest distance to " O   HOH Z 247 " =    0.948
peak=   -3.229 closest distance to " OD1 ASN A 148 " =    1.442
peak=   -3.226 closest distance to " O   HOH Z  64 " =    1.280
peak=   -3.222 closest distance to " O   HOH Z 295 " =    1.985
peak=   -3.218 closest distance to " CG  LEU A  83 " =    2.124
peak=   -3.218 closest distance to " O   HOH Z 191 " =    5.622
peak=   -3.217 closest distance to " NZ  LYS A 166 " =    1.083
peak=   -3.217 closest distance to " O   HOH Z 318 " =    1.781
peak=   -3.217 closest distance to " CG1 VAL A  78 " =    2.542
peak=   -3.212 closest distance to " O   PHE A 218 " =    1.433
peak=   -3.208 closest distance to " O   HOH Z 286 " =    1.477
peak=   -3.201 closest distance to " O   HOH Z 409 " =    5.851
peak=   -3.199 closest distance to " O   HOH Z 292 " =    1.701
peak=   -3.198 closest distance to " CE3 TRP A 274 " =    2.345
peak=   -3.198 closest distance to " O   HOH Z 292 " =    1.511
peak=   -3.196 closest distance to " O   ILE A 106 " =    2.108
peak=   -3.194 closest distance to " NE2 GLN A  55 " =    1.349
peak=   -3.190 closest distance to " O   ASN A 249 " =    1.583
peak=   -3.189 closest distance to " OG BSER A 210 " =    2.291
peak=   -3.189 closest distance to " CB  SER A 210 " =    1.054
peak=   -3.187 closest distance to " ND2 ASN A  45 " =    2.246
peak=   -3.180 closest distance to " O   HOH Z 427 " =    1.670
peak=   -3.180 closest distance to " N   VAL A 232 " =    2.072
peak=   -3.179 closest distance to " CB  GLN A  11 " =    1.727
peak=   -3.175 closest distance to " OG  SER A  87 " =    1.399
peak=   -3.172 closest distance to " O   HOH Z  63 " =    2.566
peak=   -3.164 closest distance to " O   HOH Z 143 " =    1.684
peak=   -3.163 closest distance to " CD2 LEU A 237 " =    2.230
peak=   -3.160 closest distance to " O   HOH Z 281 " =    2.745
peak=   -3.156 closest distance to " O   HOH Z 364 " =    1.645
peak=   -3.153 closest distance to " OD2 ASP A  27 " =    1.472
peak=   -3.147 closest distance to " CB  ALA A   9 " =    2.365
peak=   -3.138 closest distance to " O   HOH Z 278 " =    1.444
peak=   -3.138 closest distance to " O   HOH Z  60 " =    1.444
peak=   -3.131 closest distance to " CA  GLY A  57 " =    2.086
peak=   -3.130 closest distance to " O   HOH Z 383 " =    1.461
peak=   -3.128 closest distance to " O   HOH Z 421 " =    2.907
peak=   -3.128 closest distance to " CG1 VAL A 112 " =    2.613
peak=   -3.128 closest distance to " O   ARG A 145 " =    1.226
peak=   -3.126 closest distance to " O   HOH Z 250 " =    1.327
peak=   -3.122 closest distance to " CG  GLU A 152 " =    0.783
peak=   -3.121 closest distance to " O   HOH Z 348 " =    2.152
peak=   -3.119 closest distance to " NE2 GLN A  77 " =    1.742
peak=   -3.118 closest distance to " OD2 ASP A 171 " =    1.474
peak=   -3.116 closest distance to " CZ  PHE A  16 " =    2.328
peak=   -3.115 closest distance to " NH2 ARG A 219 " =    1.771
peak=   -3.114 closest distance to " O   HOH Z 337 " =    1.555
peak=   -3.113 closest distance to " O   HOH Z 194 " =    0.858
peak=   -3.109 closest distance to " O   HOH Z 384 " =    3.088
peak=   -3.108 closest distance to " O   HOH Z 428 " =    2.599
peak=   -3.105 closest distance to " O   HOH Z 340 " =    1.854
peak=   -3.088 closest distance to " O   SER A 210 " =    1.933
peak=   -3.082 closest distance to " O   HOH Z 410 " =    2.350
peak=   -3.078 closest distance to " O   HOH Z 218 " =    3.960
peak=   -3.072 closest distance to " C   ALA A 114 " =    2.275
peak=   -3.070 closest distance to " CE1 PHE A  59 " =    2.153
peak=   -3.053 closest distance to " OE1 GLN A  88 " =    1.077
peak=   -3.036 closest distance to " CA  GLY A 241 " =    3.337
peak=   -3.030 closest distance to " CZ  TYR A 169 " =    1.742

================= 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    :  0.4475 0.4515   6.264926e+00   6.251358e+00
   1_bss:  0.4352 0.4437   6.256168e+00   6.240124e+00
   1_xyz:  0.3061 0.3474   5.989089e+00   6.071607e+00
   1_adp:  0.2766 0.3578   5.940998e+00   6.095133e+00
   1_occ:  0.2763 0.3586   5.940980e+00   6.095805e+00
   2_bss:  0.2736 0.3563   5.938385e+00   6.093722e+00
   2_xyz:  0.2180 0.2776   5.723183e+00   5.906410e+00
   2_adp:  0.2051 0.2650   5.679022e+00   5.866424e+00
   2_occ:  0.2049 0.2649   5.678332e+00   5.865947e+00
   3_bss:  0.2047 0.2647   5.676875e+00   5.865179e+00
   3_xyz:  0.1611 0.2150   5.461428e+00   5.676588e+00
   3_adp:  0.1446 0.1974   5.371152e+00   5.595847e+00
   3_occ:  0.1445 0.1973   5.370511e+00   5.595220e+00
   4_bss:  0.1448 0.1969   5.369608e+00   5.593091e+00
   4_xyz:  0.1319 0.1810   5.285083e+00   5.513193e+00
   4_adp:  0.1317 0.1753   5.272485e+00   5.483168e+00
   4_occ:  0.1316 0.1752   5.271917e+00   5.482385e+00
   5_bss:  0.1315 0.1751   5.271594e+00   5.482004e+00
   5_xyz:  0.1216 0.1650   5.205541e+00   5.431255e+00
   5_adp:  0.1202 0.1650   5.199474e+00   5.432392e+00
   5_occ:  0.1201 0.1649   5.199192e+00   5.432059e+00
   5_bss:  0.1202 0.1646   5.196930e+00   5.428643e+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:  0.337  50.000  -3.329   2.087   3.157   0.000   0.000   0.000
   1_xyz:  0.337  50.000  -3.329   2.087   3.157   0.000   0.000   0.000
   1_adp:  0.337  50.000  -3.329   2.087   3.157   0.000   0.000   0.000
   1_occ:  0.337  50.000  -3.329   2.087   3.157   0.000   0.000   0.000
   2_bss:  0.349  75.770  -2.092  -0.365   1.021  -0.000   0.000   0.000
   2_xyz:  0.349  75.770  -2.092  -0.365   1.021  -0.000   0.000   0.000
   2_adp:  0.349  75.770  -2.092  -0.365   1.021  -0.000   0.000   0.000
   2_occ:  0.349  75.770  -2.092  -0.365   1.021  -0.000   0.000   0.000
   3_bss:  0.334  64.042  -1.990  -1.092   0.463  -0.000   0.000   0.000
   3_xyz:  0.334  64.042  -1.990  -1.092   0.463  -0.000   0.000   0.000
   3_adp:  0.334  64.042  -1.990  -1.092   0.463  -0.000   0.000   0.000
   3_occ:  0.334  64.042  -1.990  -1.092   0.463  -0.000   0.000   0.000
   4_bss:  0.326  66.054  -2.206  -1.984  -0.064  -0.000  -0.000  -0.000
   4_xyz:  0.326  66.054  -2.206  -1.984  -0.064  -0.000  -0.000  -0.000
   4_adp:  0.326  66.054  -2.206  -1.984  -0.064  -0.000  -0.000  -0.000
   4_occ:  0.326  66.054  -2.206  -1.984  -0.064  -0.000  -0.000  -0.000
   5_bss:  0.318  55.865  -2.334  -2.300  -0.225  -0.000  -0.000  -0.000
   5_xyz:  0.318  55.865  -2.334  -2.300  -0.225  -0.000  -0.000  -0.000
   5_adp:  0.318  55.865  -2.334  -2.300  -0.225  -0.000  -0.000  -0.000
   5_occ:  0.318  55.865  -2.334  -2.300  -0.225  -0.000  -0.000  -0.000
   5_bss:  0.318  55.868  -2.240  -2.279  -0.209  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  53.641 0.4749  0.6406    63705.844
   1_bss:  52.534 0.4876  0.6763    61045.938
   1_xyz:  36.622 0.6829  0.8993    32868.657
   1_adp:  38.137 0.6640  0.8774    35236.145
   1_occ:  38.244 0.6627  0.8747    35313.918
   2_bss:  37.808 0.6679  0.8504    34881.689
   2_xyz:  28.013 0.7781  0.9547    19975.153
   2_adp:  26.378 0.7964  0.9645    18285.374
   2_occ:  26.350 0.7967  0.9644    18258.932
   3_bss:  26.291 0.7972  0.9511    18187.961
   3_xyz:  20.887 0.8521  0.9890    11746.893
   3_adp:  18.822 0.8726  0.9889     9988.006
   3_occ:  18.801 0.8727  0.9888     9969.235
   4_bss:  18.733 0.8733  0.9707     9914.687
   4_xyz:  16.744 0.8916  0.9791     8259.157
   4_adp:  15.959 0.8991  0.9782     7884.213
   4_occ:  15.946 0.8992  0.9782     7867.390
   5_bss:  15.948 0.8992  0.9711     7864.345
   5_xyz:  14.759 0.9090  0.9774     6980.423
   5_adp:  14.719 0.9096  0.9716     6987.827
   5_occ:  14.713 0.9096  0.9716     6980.418
   5_bss:  14.646 0.9101  0.9735     6891.342
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.109   1.7787e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.109   1.7787e-01
   1_xyz:   1.619  0.013  0.110 16.444  0.007  4.109   1.4611e-01
   1_adp:   1.619  0.013  0.110 16.444  0.007  4.109   1.4611e-01
   1_occ:   1.619  0.013  0.110 16.444  0.007  4.109   1.4611e-01
   2_bss:   1.619  0.013  0.110 16.444  0.007  4.109   1.4611e-01
   2_xyz:   1.068  0.007  0.077 14.801  0.004  4.120   6.5178e-02
   2_adp:   1.068  0.007  0.077 14.801  0.004  4.120   6.5178e-02
   2_occ:   1.068  0.007  0.077 14.801  0.004  4.120   6.5178e-02
   3_bss:   1.068  0.007  0.077 14.801  0.004  4.120   6.5178e-02
   3_xyz:   1.057  0.007  0.074 14.933  0.004  4.129   6.3795e-02
   3_adp:   1.057  0.007  0.074 14.933  0.004  4.129   6.3795e-02
   3_occ:   1.057  0.007  0.074 14.933  0.004  4.129   6.3795e-02
   4_bss:   1.057  0.007  0.074 14.933  0.004  4.129   6.3795e-02
   4_xyz:   0.904  0.006  0.068 14.507  0.003  4.112   5.0328e-02
   4_adp:   0.904  0.006  0.068 14.507  0.003  4.112   5.0328e-02
   4_occ:   0.904  0.006  0.068 14.507  0.003  4.112   5.0328e-02
   5_bss:   0.904  0.006  0.068 14.507  0.003  4.112   5.0328e-02
   5_xyz:   0.963  0.007  0.073 14.567  0.004  4.116   5.5617e-02
   5_adp:   0.963  0.007  0.073 14.567  0.004  4.116   5.5617e-02
   5_occ:   0.963  0.007  0.073 14.567  0.004  4.116   5.5617e-02
   5_bss:   0.963  0.007  0.073 14.567  0.004  4.116   5.5617e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.640   2.4135e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.640   2.4135e-01
   1_xyz:   8.909  0.066  0.355 82.868  0.052  1.974   1.2871e-01
   1_adp:   8.909  0.066  0.355 82.868  0.052  1.974   1.2871e-01
   1_occ:   8.909  0.066  0.355 82.868  0.052  1.974   1.2871e-01
   2_bss:   8.909  0.066  0.355 82.868  0.052  1.974   1.2871e-01
   2_xyz:   7.934  0.038  0.269 81.002  0.039  2.310   1.0309e-01
   2_adp:   7.934  0.038  0.269 81.002  0.039  2.310   1.0309e-01
   2_occ:   7.934  0.038  0.269 81.002  0.039  2.310   1.0309e-01
   3_bss:   7.934  0.038  0.269 81.002  0.039  2.310   1.0309e-01
   3_xyz:   6.388  0.042  0.211 80.312  0.037  2.348   5.3222e-02
   3_adp:   6.388  0.042  0.211 80.312  0.037  2.348   5.3222e-02
   3_occ:   6.388  0.042  0.211 80.312  0.037  2.348   5.3222e-02
   4_bss:   6.388  0.042  0.211 80.312  0.037  2.348   5.3222e-02
   4_xyz:   6.980  0.041  0.223 80.817  0.036  2.420   4.7865e-02
   4_adp:   6.980  0.041  0.223 80.817  0.036  2.420   4.7865e-02
   4_occ:   6.980  0.041  0.223 80.817  0.036  2.420   4.7865e-02
   5_bss:   6.980  0.041  0.223 80.817  0.036  2.420   4.7865e-02
   5_xyz:   6.906  0.038  0.224 83.631  0.035  2.344   3.5332e-02
   5_adp:   6.906  0.038  0.224 83.631  0.035  2.344   3.5332e-02
   5_occ:   6.906  0.038  0.224 83.631  0.035  2.344   3.5332e-02
   5_bss:   6.906  0.038  0.224 83.631  0.035  2.344   3.5332e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_bss:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_xyz:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_adp:  94.79   0.00  18.40  76.09   0.00  14.14  94.79   0.00  41.59
   1_occ:  94.79   0.00  18.40  76.09   0.00  14.14  94.79   0.00  41.59
   2_bss:  94.79   0.00  18.40  76.09   0.00  14.14  94.79   0.00  41.59
   2_xyz:  94.79   0.00  18.40  76.09   0.00  14.14  94.79   0.00  41.59
   2_adp:  95.22   0.00  18.28  77.52   0.00  13.89  95.22   3.55  42.23
   2_occ:  95.22   0.00  18.28  77.52   0.00  13.89  95.22   3.55  42.23
   3_bss:  95.22   0.00  18.28  77.52   0.00  13.89  95.22   3.55  42.23
   3_xyz:  95.22   0.00  18.28  77.52   0.00  13.89  95.22   3.55  42.23
   3_adp:  97.64   0.00  18.17  84.39   0.00  13.04  97.64   5.69  46.13
   3_occ:  97.64   0.00  18.17  84.39   0.00  13.04  97.64   5.69  46.13
   4_bss:  97.64   0.00  18.17  84.39   0.00  13.04  97.64   5.69  46.13
   4_xyz:  97.64   0.00  18.17  84.39   0.00  13.04  97.64   5.69  46.13
   4_adp:  90.23   1.23  17.00  83.22   1.23  12.59  90.23   6.04  41.03
   4_occ:  90.23   1.23  17.00  83.22   1.23  12.59  90.23   6.04  41.03
   5_bss:  90.23   1.23  17.00  83.22   1.23  12.59  90.23   6.04  41.03
   5_xyz:  90.23   1.23  17.00  83.22   1.23  12.59  90.23   6.04  41.03
   5_adp:  90.13   0.00  16.90  83.63   0.00  12.45  90.13   5.68  41.12
   5_occ:  90.13   0.00  16.90  83.63   0.00  12.45  90.13   5.68  41.12
   5_bss:  90.14   0.00  16.90  83.64   0.00  12.45  90.14   5.68  41.12
------------------------------------------------------------------------
 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:    1.691    0.005    0.476
   1_adp:    1.691    0.005    0.476
   1_occ:    1.691    0.005    0.476
   2_bss:    1.691    0.005    0.476
   2_xyz:    1.309    0.027    0.562
   2_adp:    1.309    0.027    0.562
   2_occ:    1.309    0.027    0.562
   3_bss:    1.309    0.027    0.562
   3_xyz:    1.352    0.038    0.685
   3_adp:    1.352    0.038    0.685
   3_occ:    1.352    0.038    0.685
   4_bss:    1.352    0.038    0.685
   4_xyz:    1.427    0.026    0.708
   4_adp:    1.427    0.026    0.708
   4_occ:    1.427    0.026    0.708
   5_bss:    1.427    0.026    0.708
   5_xyz:    1.584    0.088    0.736
   5_adp:    1.584    0.088    0.736
   5_occ:    1.584    0.088    0.736
   5_bss:    1.584    0.088    0.736
------------------------------------------------------------------------

CPU time actual refinement: 331.18


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_625/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/noshake/run_625/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_625/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_625/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_625/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 331.03 
  Macro-tasks:
    bulk solvent and scale       = 43.98  
    individual site refinement   = 127.94 
    weights calculation          = 29.56  
    collect and process          = 6.57   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 208.16 
  Micro-tasks:
    mask                            = 2.30   
    f_calc                          = 103.75 
    alpha_beta                      = 8.53   
    target                          = 1.18   
    gradients_wrt_atomic_parameters = 111.23 
    fmodel                         = 7.25   
    r_factors                      = 0.23   
    phase_errors                   = 10.77  
    foms                           = 0.24   
    TOTAL for micro-tasks          = 245.48 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.749 micro seconds
Total CPU time: 5.74 minutes
from_scatterers_fft:    640 calls, 103.39 s
gradients_fft:          585 calls,  98.51 s

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

# Date 2008-01-16 Time 05:16:50 PST -0800 (1200489410.82 s)
Start R-work = 0.4475, R-free = 0.4515 (no bulk solvent and anisotropic scale)
Final R-work = 0.1422, R-free = 0.1840 (no bulk solvent and anisotropic scale)

Start R-work = 0.4352, R-free = 0.4437
Final R-work = 0.1202, R-free = 0.1646