# Date 2008-01-16 Time 04:41:58 PST -0800 (1200487318.31 s)
#phil __OFF__

Command line arguments: "../419.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 10948
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 419

-------------------------------------------------------------------------------
  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: (69.5475, 46.93, 84.6622, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.35, per 1000 atoms: 1.19


================================== 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: (69.5475, 46.93, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8029 1.96121
Completeness in resolution range: 0.959446
Completeness with d_max=infinity: 0.956447

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.8029
                             d_min =   1.9612

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: (69.5475, 46.93, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8029 1.96121
Completeness in resolution range: 0.959446
Completeness with d_max=infinity: 0.956447

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.8033 -  4.1962 [2138/2166]  1926   212   9.9%
  bin  2:  4.1962 -  3.3433 [2056/2075]  1848   208  10.1%
  bin  3:  3.3433 -  2.9244 [2043/2063]  1840   203   9.9%
  bin  4:  2.9244 -  2.6587 [2015/2040]  1817   198   9.8%
  bin  5:  2.6587 -  2.4691 [2011/2030]  1807   204  10.1%
  bin  6:  2.4691 -  2.3241 [1965/2012]  1772   193   9.8%
  bin  7:  2.3241 -  2.2081 [1988/2020]  1787   201  10.1%
  bin  8:  2.2081 -  2.1122 [1984/2020]  1781   203  10.2%
  bin  9:  2.1122 -  2.0311 [1977/2006]  1787   190   9.6%
  bin 10:  2.0311 -  1.9612 [1412/1985]  1265   147  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_419/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: 0.13 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:
        1.60 -     2.26: 27
        2.26 -     2.92: 1530
        2.92 -     3.58: 4560
        3.58 -     4.24: 9335
        4.24 -     4.90: 13281
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  52 " - " O   HOH Z 183 "  1.603 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z 178 " - " O   HOH Z 403 "  1.608 3.040 -x+1,y-1/2,-z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.835 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 113 " - " O   HOH Z 350 "  1.895 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28728 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_419/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_419/model_refine_001.geo

CPU time processing inputs: 8.99


============================ 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 = 69.5475 46.93 84.6622 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3508   r_free= 0.3496   ksol= 0.00   Bsol= 0.00   scale= 0.970    |
|                                                                             |
| 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:   0.44 A                  |
| x-ray target function (ml) for work reflections: 6.107435                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8033 -  4.6801 0.99   1387  154 0.3007 0.3086      6.4055      6.3939|
|  2:  4.6801 -  3.7344 0.99   1352  147 0.2834 0.2609       6.522      6.4925|
|  3:  3.7344 -  3.2681 0.99   1313  153 0.3015 0.3062      6.4062        6.56|
|  4:  3.2681 -  2.9720 0.99   1308  139 0.3195 0.3317      6.2848      6.3081|
|  5:  2.9720 -  2.7604 0.99   1293  144 0.3562 0.3279      6.1794      6.1327|
|  6:  2.7604 -  2.5986 0.98   1293  144 0.3747 0.3844      6.0938      6.0715|
|  7:  2.5986 -  2.4691 0.99   1292  144 0.3738 0.3305      6.0859      6.0042|
|  8:  2.4691 -  2.3620 0.98   1275  145 0.3822 0.3648      6.0359      6.0468|
|  9:  2.3620 -  2.2714 0.98   1286  138 0.3957 0.3976      5.9922      6.0195|
| 10:  2.2714 -  2.1933 0.97   1259  142 0.3856 0.4321      5.9619      6.0356|
| 11:  2.1933 -  2.1249 0.99   1261  142 0.4108 0.4414      5.9242      5.9949|
| 12:  2.1249 -  2.0644 0.98   1272  138 0.3897 0.3772      5.8632       5.871|
| 13:  2.0644 -  2.0101 0.97   1252  141 0.4147 0.4347      5.7733      5.7812|
| 14:  2.0101 -  1.9612 0.62    787   88 0.4444 0.4157      5.7733      5.6427|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8033 -  4.6801  1387   154  0.76  28.50   0.87     0.78      49752.33|
|  2:  4.6801 -  3.7344  1352   147  0.81  25.03   0.97     0.91      57640.35|
|  3:  3.7344 -  3.2681  1313   153  0.77  29.45   0.99     0.95      57579.80|
|  4:  3.2681 -  2.9720  1308   139  0.73  33.19   1.01     0.93      50609.16|
|  5:  2.9720 -  2.7604  1293   144  0.67  38.06   0.97     0.90      42374.77|
|  6:  2.7604 -  2.5986  1293   144  0.66  39.18   0.98     0.88      37220.59|
|  7:  2.5986 -  2.4691  1292   144  0.67  38.58   0.99     0.88      34342.10|
|  8:  2.4691 -  2.3620  1275   145  0.64  40.97   1.00     0.86      32554.03|
|  9:  2.3620 -  2.2714  1286   138  0.61  43.14   1.03     0.83      30705.76|
| 10:  2.2714 -  2.1933  1259   142  0.60  44.53   1.04     0.81      30007.12|
| 11:  2.1933 -  2.1249  1261   142  0.58  46.26   1.04     0.82      28412.43|
| 12:  2.1249 -  2.0644  1272   138  0.60  44.50   1.06     0.85      26428.32|
| 13:  2.0644 -  2.0101  1252   141  0.57  46.47   1.02     0.84      22841.33|
| 14:  2.0101 -  1.9612   787    88  0.58  45.50   1.02     0.80      19047.89|
|alpha:            min =        0.78 max =            0.95 mean =         0.86|
|beta:             min =    19047.89 max =        57640.35 mean =     37880.20|
|figures of merit: min =        0.00 max =            1.00 mean =         0.66|
|phase err.(work): min =        0.00 max =           89.97 mean =        38.45|
|phase err.(test): min =        0.00 max =           89.32 mean =        38.38|
|-----------------------------------------------------------------------------|

============================== 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 = 6.737116              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.541   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.910464              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.767   (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 |  1.603 -  1.933:        5 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.933 -  2.262:       22 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.262 -  2.592:       38 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.592 -  2.922:     1492 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.922 -  3.252:     1948 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.252 -  3.581:     2612 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.581 -  3.911:     4768 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.911 -  4.241:     4567 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.241 -  4.570:     6066 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.570 -  4.900:     7215 |
|-----------------------------------------------------------------------------|
|-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 |        0.176 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.110    4.900  1.603 |       0.402 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.552)------------------------------------------|
|    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 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3508   r_free= 0.3496   ksol= 0.00   Bsol= 0.00   scale= 0.970    |
|                                                                             |
| 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:   0.44 A                  |
| x-ray target function (ml) for work reflections: 6.107435                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3355   r_free= 0.3323   ksol= 0.33   Bsol= 26.66   scale= 0.977   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.25,-2.85,2.67,-0.00,0.00,0.00); trace/3= -0.81                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 6.087639                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.705591              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.460   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.456800              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.777   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3355      final r-factor (work) = 0.1909          |
| start r-factor (free) = 0.3323      final r-factor (free) = 0.2126          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.5545 = 5.71 * 0.50 * 6.0919 + 1.00 * 0.1756                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.6777 = 5.71 * 0.50 * 5.8182 + 1.00 * 0.0797                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1909      final r-factor (work) = 0.1747          |
| start r-factor (free) = 0.2126      final r-factor (free) = 0.2205          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.6638 = 0.46 * 1.00 * 5.8182 + 1.00 * 0.0061                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5215 = 0.46 * 1.00 * 5.4996 + 1.00 * 0.0093                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.552)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    82.25   17.45    None  None   None       |
|    all(noH): 2823   0      0.00    82.25   17.45    None  None   None       |
|    Sol.    : 438    0      7.32    72.18   39.37    None  None   None       |
|    Mac.    : 2385   0      0.00    82.25   13.42    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.225:  588   |   5:    41.124 -  49.349:  134        |
|      1:     8.225 -  16.450: 1317   |   6:    49.349 -  57.573:   75        |
|      2:    16.450 -  24.674:  377   |   7:    57.573 -  65.798:   38        |
|      3:    24.674 -  32.899:  139   |   8:    65.798 -  74.023:   18        |
|      4:    32.899 -  41.124:  135   |   9:    74.023 -  82.248:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1747 r_free = 0.2205             target_work(ml) = 5.515         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1743 r_free = 0.2205             target_work(ml) = 5.514         |
| occupancies: max = 1.00  min = 0.26   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1743   r_free= 0.2205   ksol= 0.33   Bsol= 26.66   scale= 1.038   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.25,-2.85,2.67,-0.00,0.00,0.00); trace/3= -0.81                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.514323                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1696   r_free= 0.2160   ksol= 0.32   Bsol= 33.94   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.06,-2.74,-0.90,-0.00,-0.00,-0.00); trace/3= -2.23                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.494905                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.610047              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.778   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.163602              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 116.614  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1696      final r-factor (work) = 0.1289          |
| start r-factor (free) = 0.2160      final r-factor (free) = 0.1719          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.2663 = 2.61 * 0.50 * 5.5069 + 1.00 * 0.0797                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.0742 = 2.61 * 0.50 * 5.3783 + 1.00 * 0.0554                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1289      final r-factor (work) = 0.1221          |
| start r-factor (free) = 0.1719      final r-factor (free) = 0.1624          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.8892 = 0.16 * 1.00 * 5.3783 + 1.00 * 0.0093                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.8618 = 0.16 * 1.00 * 5.2254 + 1.00 * 0.0069                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.552)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.99    80.57   16.95    None  None   None       |
|    all(noH): 2823   0      1.99    80.57   16.95    None  None   None       |
|    Sol.    : 438    0      6.42    73.34   38.04    None  None   None       |
|    Mac.    : 2385   0      1.99    80.57   13.08    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:     1.989 -   9.847:  911   |   5:    41.278 -  49.136:  111        |
|      1:     9.847 -  17.705: 1157   |   6:    49.136 -  56.994:   79        |
|      2:    17.705 -  25.563:  262   |   7:    56.994 -  64.851:   28        |
|      3:    25.563 -  33.420:  128   |   8:    64.851 -  72.709:    9        |
|      4:    33.420 -  41.278:  133   |   9:    72.709 -  80.567:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1221 r_free = 0.1624             target_work(ml) = 5.195         |
| occupancies: max = 1.00  min = 0.26   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1218 r_free = 0.1623             target_work(ml) = 5.194         |
| occupancies: max = 1.00  min = 0.15   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1218   r_free= 0.1623   ksol= 0.32   Bsol= 33.94   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.06,-2.74,-0.90,-0.00,-0.00,-0.00); trace/3= -2.23                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.193573                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1220   r_free= 0.1612   ksol= 0.32   Bsol= 33.94   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.95,-2.46,-1.60,-0.00,-0.00,-0.00); trace/3= -2.34                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.191464                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.463324              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 110.987  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.337590              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.930  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1220      final r-factor (work) = 0.1142          |
| start r-factor (free) = 0.1612      final r-factor (free) = 0.1537          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.8777 = 1.46 * 0.50 * 5.2245 + 1.00 * 0.0551                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.8275 = 1.46 * 0.50 * 5.1631 + 1.00 * 0.0499                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1142      final r-factor (work) = 0.1120          |
| start r-factor (free) = 0.1537      final r-factor (free) = 0.1543          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7499 = 0.34 * 1.00 * 5.1631 + 1.00 * 0.0069                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7401 = 0.34 * 1.00 * 5.1314 + 1.00 * 0.0078                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.552)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.52    81.84   17.08    None  None   None       |
|    all(noH): 2823   0      1.52    81.84   17.08    None  None   None       |
|    Sol.    : 438    0      6.24    75.12   38.97    None  None   None       |
|    Mac.    : 2385   0      1.52    81.84   13.06    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:     1.522 -   9.553:  860   |   5:    41.681 -  49.712:  123        |
|      1:     9.553 -  17.585: 1189   |   6:    49.712 -  57.744:   84        |
|      2:    17.585 -  25.617:  287   |   7:    57.744 -  65.776:   31        |
|      3:    25.617 -  33.649:  120   |   8:    65.776 -  73.808:   13        |
|      4:    33.649 -  41.681:  110   |   9:    73.808 -  81.839:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1120 r_free = 0.1543             target_work(ml) = 5.133         |
| occupancies: max = 1.00  min = 0.15   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1120 r_free = 0.1543             target_work(ml) = 5.133         |
| occupancies: max = 1.00  min = 0.11   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1120   r_free= 0.1543   ksol= 0.32   Bsol= 33.94   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.95,-2.46,-1.60,-0.00,-0.00,-0.00); trace/3= -2.34                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.133023                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1119   r_free= 0.1541   ksol= 0.32   Bsol= 37.01   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.89,-2.36,-1.79,-0.00,-0.00,-0.00); trace/3= -2.35                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.13 A                  |
| x-ray target function (ml) for work reflections: 5.132043                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.319997              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 148.549  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.293845              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.307  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1119      final r-factor (work) = 0.1098          |
| start r-factor (free) = 0.1541      final r-factor (free) = 0.1534          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.4362 = 1.32 * 0.50 * 5.1308 + 1.00 * 0.0499                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.4310 = 1.32 * 0.50 * 5.1241 + 1.00 * 0.0491                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1098      final r-factor (work) = 0.1094          |
| start r-factor (free) = 0.1534      final r-factor (free) = 0.1537          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.5134 = 0.29 * 1.00 * 5.1241 + 1.00 * 0.0077                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.5124 = 0.29 * 1.00 * 5.1203 + 1.00 * 0.0078                               |
|-----------------------------------------------------------------------------|
| number of iterations = 14      |    number of function evaluations = 15     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.552)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.25    83.21   16.92    None  None   None       |
|    all(noH): 2823   0      1.25    83.21   16.92    None  None   None       |
|    Sol.    : 438    0      5.90    74.36   38.64    None  None   None       |
|    Mac.    : 2385   0      1.25    83.21   12.93    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:     1.251 -   9.448:  868   |   5:    42.233 -  50.429:  120        |
|      1:     9.448 -  17.644: 1192   |   6:    50.429 -  58.625:   74        |
|      2:    17.644 -  25.840:  279   |   7:    58.625 -  66.822:   26        |
|      3:    25.840 -  34.036:  133   |   8:    66.822 -  75.018:   10        |
|      4:    34.036 -  42.233:  115   |   9:    75.018 -  83.214:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1094 r_free = 0.1537             target_work(ml) = 5.122         |
| occupancies: max = 1.00  min = 0.11   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1094 r_free = 0.1537             target_work(ml) = 5.122         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1094   r_free= 0.1537   ksol= 0.32   Bsol= 37.01   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.89,-2.36,-1.79,-0.00,-0.00,-0.00); trace/3= -2.35                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.122299                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1094   r_free= 0.1537   ksol= 0.32   Bsol= 37.01   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.74,-2.18,-1.67,-0.00,-0.00,-0.00); trace/3= -2.20                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.122363                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.466303              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 148.837  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.448136              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 144.300  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1094      final r-factor (work) = 0.1053          |
| start r-factor (free) = 0.1537      final r-factor (free) = 0.1535          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.3639 = 2.47 * 0.50 * 5.1209 + 1.00 * 0.0491                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.3567 = 2.47 * 0.50 * 5.1049 + 1.00 * 0.0615                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1053      final r-factor (work) = 0.1050          |
| start r-factor (free) = 0.1535      final r-factor (free) = 0.1537          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2955 = 0.45 * 1.00 * 5.1049 + 1.00 * 0.0078                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2935 = 0.45 * 1.00 * 5.0999 + 1.00 * 0.0081                               |
|-----------------------------------------------------------------------------|
| number of iterations = 24      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.552)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.91    86.66   16.82    None  None   None       |
|    all(noH): 2823   0      0.91    86.66   16.82    None  None   None       |
|    Sol.    : 438    0      5.82    74.46   38.66    None  None   None       |
|    Mac.    : 2385   0      0.91    86.66   12.80    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.914 -   9.488:  910   |   5:    43.785 -  52.359:  117        |
|      1:     9.488 -  18.063: 1195   |   6:    52.359 -  60.934:   57        |
|      2:    18.063 -  26.637:  251   |   7:    60.934 -  69.508:   23        |
|      3:    26.637 -  35.211:  132   |   8:    69.508 -  78.082:   11        |
|      4:    35.211 -  43.785:  124   |   9:    78.082 -  86.656:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1050 r_free = 0.1537             target_work(ml) = 5.102         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1050 r_free = 0.1537             target_work(ml) = 5.102         |
| occupancies: max = 1.00  min = 0.06   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1050   r_free= 0.1537   ksol= 0.32   Bsol= 37.01   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.74,-2.18,-1.67,-0.00,-0.00,-0.00); trace/3= -2.20                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.101669                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8033 -  4.6801 0.99   1387  154 0.0974 0.1236       5.361      5.5123|
|  2:  4.6801 -  3.7344 0.99   1352  147 0.0815 0.1063      5.3916      5.5772|
|  3:  3.7344 -  3.2681 0.99   1313  153 0.0995 0.1503      5.4246      5.8449|
|  4:  3.2681 -  2.9720 0.99   1308  139 0.1142 0.1550      5.4169      5.6062|
|  5:  2.9720 -  2.7604 0.99   1293  144 0.1173 0.1592      5.2493      5.4511|
|  6:  2.7604 -  2.5986 0.98   1293  144 0.1134 0.1746      5.1513       5.376|
|  7:  2.5986 -  2.4691 0.99   1292  144 0.1146 0.1607      5.0953      5.3405|
|  8:  2.4691 -  2.3620 0.98   1275  145 0.1082 0.1697      5.0322      5.2958|
|  9:  2.3620 -  2.2714 0.98   1286  138 0.1116 0.1774      4.9922      5.3048|
| 10:  2.2714 -  2.1933 0.97   1259  142 0.1059 0.1749      4.9321      5.1813|
| 11:  2.1933 -  2.1249 0.99   1261  142 0.1074 0.1771      4.8997      5.2689|
| 12:  2.1249 -  2.0644 0.98   1272  138 0.1022 0.1603      4.8294      5.0983|
| 13:  2.0644 -  2.0101 0.97   1252  141 0.1068 0.1707      4.7561      5.0405|
| 14:  2.0101 -  1.9612 0.62    787   88 0.1009 0.1635      4.6462      4.8689|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8033 -  4.6801  1387   154  0.94   8.67   0.99     0.96       6568.77|
|  2:  4.6801 -  3.7344  1352   147  0.96   7.54   1.03     1.01       8309.04|
|  3:  3.7344 -  3.2681  1313   153  0.94  10.79   1.03     1.03       9636.57|
|  4:  3.2681 -  2.9720  1308   139  0.92  13.07   1.01     1.00       9908.10|
|  5:  2.9720 -  2.7604  1293   144  0.91  14.68   1.00     0.97       7276.76|
|  6:  2.7604 -  2.5986  1293   144  0.91  15.00   0.99     0.96       6368.09|
|  7:  2.5986 -  2.4691  1292   144  0.91  14.44   0.99     0.97       5448.48|
|  8:  2.4691 -  2.3620  1275   145  0.91  14.73   1.00     0.98       5150.32|
|  9:  2.3620 -  2.2714  1286   138  0.91  14.69   1.01     0.98       4673.42|
| 10:  2.2714 -  2.1933  1259   142  0.91  15.08   1.00     0.97       4253.22|
| 11:  2.1933 -  2.1249  1261   142  0.90  16.05   1.00     0.97       4146.68|
| 12:  2.1249 -  2.0644  1272   138  0.92  14.30   1.01     0.99       3651.36|
| 13:  2.0644 -  2.0101  1252   141  0.91  15.55   1.01     1.01       3194.92|
| 14:  2.0101 -  1.9612   787    88  0.91  14.50   0.99     0.96       2494.29|
|alpha:            min =        0.96 max =            1.03 mean =         0.98|
|beta:             min =     2494.29 max =         9908.10 mean =      5922.15|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.99 mean =        13.41|
|phase err.(test): min =        0.00 max =           89.51 mean =        13.06|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1049   r_free= 0.1536   ksol= 0.32   Bsol= 39.15   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.57,-2.01,-1.53,-0.00,-0.00,-0.00); trace/3= -2.04                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.101602                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.80 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1049   r_free= 0.1536   ksol= 0.32   Bsol= 39.15   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.57,-2.01,-1.53,-0.00,-0.00,-0.00); trace/3= -2.04                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.101602                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8033 -  4.6801 0.99   1387  154 0.0975 0.1239      5.3634      5.5157|
|  2:  4.6801 -  3.7344 0.99   1352  147 0.0816 0.1064      5.3933      5.5779|
|  3:  3.7344 -  3.2681 0.99   1313  153 0.0996 0.1503      5.4252      5.8455|
|  4:  3.2681 -  2.9720 0.99   1308  139 0.1142 0.1550      5.4168      5.6058|
|  5:  2.9720 -  2.7604 0.99   1293  144 0.1171 0.1591      5.2485      5.4503|
|  6:  2.7604 -  2.5986 0.98   1293  144 0.1133 0.1745      5.1506      5.3753|
|  7:  2.5986 -  2.4691 0.99   1292  144 0.1146 0.1604      5.0946      5.3398|
|  8:  2.4691 -  2.3620 0.98   1275  145 0.1081 0.1695      5.0315      5.2945|
|  9:  2.3620 -  2.2714 0.98   1286  138 0.1116 0.1777      4.9918      5.3055|
| 10:  2.2714 -  2.1933 0.97   1259  142 0.1059 0.1748      4.9317      5.1803|
| 11:  2.1933 -  2.1249 0.99   1261  142 0.1073 0.1771      4.8992      5.2688|
| 12:  2.1249 -  2.0644 0.98   1272  138 0.1021 0.1602       4.829      5.0979|
| 13:  2.0644 -  2.0101 0.97   1252  141 0.1067 0.1707      4.7555      5.0398|
| 14:  2.0101 -  1.9612 0.62    787   88 0.1009 0.1633      4.6456      4.8682|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8033 -  4.6801  1387   154  0.94   8.74   0.99     0.96       6625.20|
|  2:  4.6801 -  3.7344  1352   147  0.96   7.56   1.03     1.02       8343.49|
|  3:  3.7344 -  3.2681  1313   153  0.94  10.80   1.04     1.03       9643.75|
|  4:  3.2681 -  2.9720  1308   139  0.92  13.07   1.02     1.00       9904.42|
|  5:  2.9720 -  2.7604  1293   144  0.91  14.68   1.00     0.98       7269.30|
|  6:  2.7604 -  2.5986  1293   144  0.91  15.00   0.99     0.96       6358.56|
|  7:  2.5986 -  2.4691  1292   144  0.91  14.43   1.00     0.97       5437.85|
|  8:  2.4691 -  2.3620  1275   145  0.91  14.72   1.01     0.98       5140.85|
|  9:  2.3620 -  2.2714  1286   138  0.91  14.68   1.01     0.99       4668.76|
| 10:  2.2714 -  2.1933  1259   142  0.91  15.07   1.01     0.97       4250.02|
| 11:  2.1933 -  2.1249  1261   142  0.90  16.04   1.01     0.98       4141.47|
| 12:  2.1249 -  2.0644  1272   138  0.92  14.28   1.02     1.00       3646.22|
| 13:  2.0644 -  2.0101  1252   141  0.91  15.53   1.02     1.01       3189.93|
| 14:  2.0101 -  1.9612   787    88  0.91  14.48   1.00     0.97       2489.52|
|alpha:            min =        0.96 max =            1.03 mean =         0.99|
|beta:             min =     2489.52 max =         9904.42 mean =      5924.91|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.89 mean =        13.41|
|phase err.(test): min =        0.00 max =           89.46 mean =        13.06|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.552)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.88    86.62   16.78    None  None   None       |
|    all(noH): 2823   0      0.88    86.62   16.78    None  None   None       |
|    Sol.    : 438    0      5.79    74.43   38.63    None  None   None       |
|    Mac.    : 2385   0      0.88    86.62   12.77    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.883 -   9.457:  910   |   5:    43.754 -  52.328:  117        |
|      1:     9.457 -  18.031: 1195   |   6:    52.328 -  60.902:   57        |
|      2:    18.031 -  26.605:  251   |   7:    60.902 -  69.476:   23        |
|      3:    26.605 -  35.180:  132   |   8:    69.476 -  78.051:   11        |
|      4:    35.180 -  43.754:  124   |   9:    78.051 -  86.625:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 289         
Filter by distance & map next to the model:
   mapped sites are within: 0.406 - 5.480
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 287 from: 289
   mapped sites are within: 0.748 - 5.480

peak=    5.802 closest distance to " O   HOH Z 126 " =    1.925
peak=    5.333 closest distance to " O   HOH Z 142 " =    1.743
peak=    5.314 closest distance to " CB  ARG A 275 " =    0.940
peak=    5.303 closest distance to " NE2 GLN A  11 " =    1.093
peak=    5.268 closest distance to " CB  SER A  63 " =    1.134
peak=    5.182 closest distance to " NH2 ARG A  56 " =    2.134
peak=    5.156 closest distance to " CB  GLN A 223 " =    1.425
peak=    5.145 closest distance to " CG  PRO A  54 " =    1.165
peak=    4.841 closest distance to " O   HOH Z 232 " =    2.335
peak=    4.805 closest distance to " CB  GLN A 183 " =    1.272
peak=    4.772 closest distance to " O   HOH Z 193 " =    1.781
peak=    4.764 closest distance to " O   HOH Z 236 " =    1.986
peak=    4.703 closest distance to " O   HOH Z  78 " =    1.775
peak=    4.689 closest distance to " CG  PRO A 213 " =    1.219
peak=    4.686 closest distance to " C   PRO A 198 " =    1.510
peak=    4.671 closest distance to " O   HOH Z 427 " =    2.744
peak=    4.620 closest distance to " CB  GLU A 152 " =    1.195
peak=    4.513 closest distance to " O   HOH Z 234 " =    3.647
peak=    4.490 closest distance to " O   HOH Z 298 " =    1.872
peak=    4.388 closest distance to " OD1 ASN A  69 " =    2.632
peak=    4.369 closest distance to " CB  ASN A 148 " =    1.744
peak=    4.352 closest distance to " CB  TYR A 169 " =    0.828
peak=    4.338 closest distance to " O   HOH Z  93 " =    2.424
peak=    4.332 closest distance to " O   HOH Z 368 " =    1.993
peak=    4.314 closest distance to " O   HOH Z 124 " =    1.380
peak=    4.281 closest distance to " ND2 ASN A 187 " =    1.430
peak=    4.277 closest distance to " CA  TYR A  30 " =    0.940
peak=    4.263 closest distance to " O   HOH Z 203 " =    1.749
peak=    4.254 closest distance to " OD2 ASP A 286 " =    2.738
peak=    4.240 closest distance to " O   HOH Z 316 " =    2.965
peak=    4.231 closest distance to " CB  ARG A  79 " =    1.430
peak=    4.216 closest distance to " CB  PRO A  54 " =    0.949
peak=    4.213 closest distance to " O   HOH Z 344 " =    3.043
peak=    4.211 closest distance to " CB  SER A   3 " =    1.285
peak=    4.187 closest distance to " CG  PRO A  90 " =    1.091
peak=    4.167 closest distance to " O   HOH Z 389 " =    1.831
peak=    4.165 closest distance to " O   HOH Z  15 " =    2.223
peak=    4.141 closest distance to " CB  GLU A 128 " =    1.083
peak=    4.132 closest distance to " O   HOH Z 403 " =    1.742
peak=    4.122 closest distance to " O   HOH Z  54 " =    1.641
peak=    4.110 closest distance to " CA  ALA A  21 " =    1.144
peak=    4.041 closest distance to " O   HOH Z 303 " =    1.930
peak=    4.031 closest distance to " O   HOH Z 144 " =    2.171
peak=    4.023 closest distance to " O   HOH Z   6 " =    2.259
peak=    4.017 closest distance to " CB  VAL A 265 " =    1.336
peak=    4.016 closest distance to " O   SER A  87 " =    2.286
peak=    4.002 closest distance to " O   HOH Z 402 " =    1.414
peak=    3.997 closest distance to " O   HOH Z 346 " =    1.655
peak=    3.987 closest distance to " O   HOH Z  97 " =    1.921
peak=    3.985 closest distance to " O   HOH Z  10 " =    1.833
peak=    3.979 closest distance to " O   HOH Z 128 " =    2.125
peak=    3.972 closest distance to " O   HOH Z  44 " =    1.993
peak=    3.964 closest distance to " O   HOH Z 207 " =    1.808
peak=    3.958 closest distance to " OG BSER A 164 " =    2.299
peak=    3.951 closest distance to " O   HOH Z 272 " =    1.834
peak=    3.949 closest distance to " CD2 TRP A 179 " =    1.393
peak=    3.931 closest distance to " NZ  LYS A 117 " =    3.209
peak=    3.926 closest distance to " CA  ASN A 215 " =    1.188
peak=    3.919 closest distance to " CB  TRP A 179 " =    1.249
peak=    3.913 closest distance to " O   HOH Z 371 " =    3.293
peak=    3.908 closest distance to " CG1 ILE A  33 " =    1.233
peak=    3.906 closest distance to " NH2BARG A 145 " =    2.019
peak=    3.897 closest distance to " O   HOH Z 173 " =    1.926
peak=    3.894 closest distance to " O   HOH Z  59 " =    2.047
peak=    3.882 closest distance to " O   HOH Z  40 " =    1.592
peak=    3.859 closest distance to " O   HOH Z 132 " =    2.422
peak=    3.852 closest distance to " O   HOH Z  66 " =    2.171
peak=    3.848 closest distance to " O   HOH Z 369 " =    1.939
peak=    3.835 closest distance to " O   HOH Z 327 " =    1.653
peak=    3.827 closest distance to " O   HOH Z 392 " =    2.974
peak=    3.819 closest distance to " CG2 ILE A  20 " =    1.461
peak=    3.815 closest distance to " CB  ARG A 190 " =    1.720
peak=    3.802 closest distance to " CB  GLU A 277 " =    3.445
peak=    3.801 closest distance to " CB  LEU A 228 " =    1.080
peak=    3.794 closest distance to " CB  ARG A 139 " =    0.971
peak=    3.793 closest distance to " O   HOH Z 213 " =    1.693
peak=    3.791 closest distance to " O   HOH Z 250 " =    1.324
peak=    3.775 closest distance to " O   HOH Z 366 " =    2.955
peak=    3.772 closest distance to " CA  THR A 221 " =    0.946
peak=    3.769 closest distance to " CD2 LEU A 297 " =    0.929
peak=    3.767 closest distance to " O   HOH Z  61 " =    1.560
peak=    3.767 closest distance to " O   HOH Z 407 " =    2.559
peak=    3.766 closest distance to " CB  TRP A 266 " =    1.015
peak=    3.765 closest distance to " O   HOH Z 425 " =    1.971
peak=    3.765 closest distance to " O   HOH Z 128 " =    1.947
peak=    3.746 closest distance to " CG  PRO A 243 " =    1.152
peak=    3.742 closest distance to " O   MET A 105 " =    1.817
peak=    3.713 closest distance to " O   HOH Z 214 " =    2.095
peak=    3.698 closest distance to " O   HOH Z 108 " =    2.187
peak=    3.690 closest distance to " CG2 ILE A 120 " =    1.187
peak=    3.688 closest distance to " CG  ARG A  66 " =    2.556
peak=    3.684 closest distance to " O   HOH Z 426 " =    1.520
peak=    3.682 closest distance to " CB  SER A  26 " =    1.581
peak=    3.681 closest distance to " O   HOH Z 279 " =    2.076
peak=    3.669 closest distance to " O   HOH Z 284 " =    2.917
peak=    3.665 closest distance to " O   HOH Z 193 " =    2.078
peak=    3.659 closest distance to " O   HOH Z 263 " =    2.296
peak=    3.650 closest distance to " O   HOH Z 411 " =    3.773
peak=    3.647 closest distance to " N   ASN A  39 " =    1.237
peak=    3.646 closest distance to " O   HOH Z 227 " =    1.524
peak=    3.641 closest distance to " O   HOH Z 172 " =    3.633
peak=    3.628 closest distance to " CG1BVAL A  72 " =    1.539
peak=    3.627 closest distance to " CZ2 TRP A 179 " =    1.669
peak=    3.626 closest distance to " CG  GLN A  77 " =    2.024
peak=    3.621 closest distance to " O   HOH Z 189 " =    1.507
peak=    3.614 closest distance to " O   HOH Z  21 " =    1.729
peak=    3.613 closest distance to " CB  VAL A 202 " =    1.613
peak=    3.610 closest distance to " O   HOH Z 209 " =    2.342
peak=    3.608 closest distance to " CG  PRO A 198 " =    1.231
peak=    3.608 closest distance to " CA  ASN A 176 " =    1.132
peak=    3.598 closest distance to " O   HOH Z 158 " =    2.941
peak=    3.596 closest distance to " C   ALA A   1 " =    1.697
peak=    3.591 closest distance to " O   HOH Z 132 " =    2.416
peak=    3.589 closest distance to " O   HOH Z  71 " =    1.838
peak=    3.583 closest distance to " O   HOH Z 423 " =    1.956
peak=    3.582 closest distance to " O   HOH Z 368 " =    3.665
peak=    3.572 closest distance to " OG  SER A  22 " =    2.630
peak=    3.562 closest distance to " O   HOH Z 299 " =    4.282
peak=    3.558 closest distance to " O   HOH Z 326 " =    1.484
peak=    3.556 closest distance to " CB  VAL A 265 " =    1.321
peak=    3.555 closest distance to " O   HOH Z 134 " =    1.295
peak=    3.549 closest distance to " CA  THR A 264 " =    0.844
peak=    3.547 closest distance to " O   HOH Z   9 " =    2.078
peak=    3.543 closest distance to " O   HOH Z  61 " =    1.636
peak=    3.535 closest distance to " CD BLYS A 290 " =    1.218
peak=    3.531 closest distance to " CB  ASN A  39 " =    0.856
peak=    3.522 closest distance to " O   HOH Z 108 " =    1.127
peak=    3.520 closest distance to " O   HOH Z  43 " =    1.990
peak=    3.519 closest distance to " O   HOH Z 273 " =    2.714
peak=    3.503 closest distance to " O   HOH Z 126 " =    2.193
peak=    3.500 closest distance to " O   HOH Z 427 " =    3.016
peak=    3.498 closest distance to " NH1BARG A 145 " =    1.313
peak=    3.496 closest distance to " CG2BVAL A  41 " =    0.839
peak=    3.488 closest distance to " CG  GLN A  58 " =    2.573
peak=    3.483 closest distance to " NH1AARG A 145 " =    1.124
peak=    3.478 closest distance to " CG  MET A 185 " =    1.184
peak=    3.477 closest distance to " N   ARG A 156 " =    1.275
peak=    3.464 closest distance to " O   HOH Z 180 " =    2.201
peak=    3.457 closest distance to " CA  LYS A 117 " =    1.209
peak=    3.455 closest distance to " O   HOH Z 286 " =    2.398
peak=    3.453 closest distance to " O   HOH Z  88 " =    2.959
peak=    3.452 closest distance to " O   HOH Z   1 " =    1.846
peak=    3.445 closest distance to " CG2 VAL A 257 " =    0.881
peak=    3.445 closest distance to " O   HOH Z 291 " =    1.550
peak=    3.436 closest distance to " O   HOH Z 368 " =    2.590
peak=    3.435 closest distance to " CA  ASP A 162 " =    1.106
peak=    3.434 closest distance to " CA  MET A  40 " =    1.048
peak=    3.432 closest distance to " O   HOH Z  89 " =    2.160
peak=    3.427 closest distance to " CB  SER A 141 " =    1.047
peak=    3.420 closest distance to " O   HOH Z 334 " =    1.421
peak=    3.418 closest distance to " CA  ALA A 291 " =    0.902
peak=    3.418 closest distance to " O   HOH Z 219 " =    1.936
peak=    3.418 closest distance to " CG  GLU A 277 " =    2.149
peak=    3.408 closest distance to " CB  GLN A  88 " =    1.184
peak=    3.407 closest distance to " CE1 TYR A 186 " =    1.233
peak=    3.407 closest distance to " O   HOH Z   3 " =    1.675
peak=    3.404 closest distance to " O   HOH Z 163 " =    1.850
peak=    3.404 closest distance to " O   HOH Z 261 " =    1.544
peak=    3.400 closest distance to " CA  ASP A 140 " =    1.115
peak=    3.394 closest distance to " CG AARG A 275 " =    1.020
peak=    3.389 closest distance to " CA  ARG A  36 " =    1.055
peak=    3.387 closest distance to " CA  PHE A 283 " =    1.357
peak=    3.384 closest distance to " O   HOH Z  48 " =    1.471
peak=    3.384 closest distance to " O   HOH Z 374 " =    2.459
peak=    3.383 closest distance to " O   HOH Z 209 " =    2.391
peak=    3.382 closest distance to " O   HOH Z 245 " =    1.293
peak=    3.382 closest distance to " CA  ALA A  43 " =    1.219
peak=    3.380 closest distance to " CB  ASP A 140 " =    0.850
peak=    3.378 closest distance to " O   HOH Z 147 " =    1.676
peak=    3.377 closest distance to " CB  GLN A  89 " =    1.268
peak=    3.375 closest distance to " CG  LYS A  76 " =    1.037
peak=    3.371 closest distance to " CB  ALA A 291 " =    1.347
peak=    3.368 closest distance to " O   HOH Z 148 " =    3.124
peak=    3.367 closest distance to " CE  LYS A  76 " =    0.879
peak=    3.363 closest distance to " O   HOH Z 112 " =    2.684
peak=    3.361 closest distance to " OD1 ASP A 231 " =    1.901
peak=    3.360 closest distance to " O   HOH Z 175 " =    2.108
peak=    3.357 closest distance to " CA  ASN A 217 " =    1.268
peak=    3.356 closest distance to " O   HOH Z 406 " =    1.625
peak=    3.348 closest distance to " O   HOH Z  19 " =    2.279
peak=    3.347 closest distance to " CB  ILE A 120 " =    1.329
peak=    3.346 closest distance to " O   HOH Z 337 " =    3.600
peak=    3.344 closest distance to " O   HOH Z 281 " =    4.486
peak=    3.342 closest distance to " O   HOH Z  49 " =    2.026
peak=    3.330 closest distance to " CD1 ILE A 106 " =    0.918
peak=    3.330 closest distance to " O   HOH Z 305 " =    3.614
peak=    3.317 closest distance to " OG  SER A  62 " =    2.887
peak=    3.317 closest distance to " O   HOH Z  59 " =    2.294
peak=    3.316 closest distance to " O   HOH Z 248 " =    1.734
peak=    3.316 closest distance to " O   HOH Z  30 " =    2.113
peak=    3.315 closest distance to " O   HOH Z 183 " =    1.490
peak=    3.311 closest distance to " CB  THR A  31 " =    1.779
peak=    3.311 closest distance to " CB  ALA A 248 " =    1.370
peak=    3.310 closest distance to " CB  ALA A  71 " =    1.278
peak=    3.309 closest distance to " O   HOH Z 286 " =    2.166
peak=    3.309 closest distance to " O   SER A  26 " =    1.679
peak=    3.305 closest distance to " CA  ALA A  84 " =    1.359
peak=    3.297 closest distance to " CA  GLY A  80 " =    0.778
peak=    3.296 closest distance to " CB  SER A  62 " =    1.336
peak=    3.295 closest distance to " O   HOH Z 287 " =    2.155
peak=    3.293 closest distance to " O   HOH Z 163 " =    1.671
peak=    3.286 closest distance to " O   HOH Z 257 " =    2.248
peak=    3.281 closest distance to " O   HOH Z 329 " =    3.569
peak=    3.281 closest distance to " CD  LYS A 166 " =    1.252
peak=    3.276 closest distance to " O   HOH Z 342 " =    0.790
peak=    3.274 closest distance to " NH2 ARG A 156 " =    1.141
peak=    3.272 closest distance to " O   HOH Z 345 " =    3.115
peak=    3.272 closest distance to " O   HOH Z 417 " =    3.184
peak=    3.271 closest distance to " O   HOH Z 423 " =    3.042
peak=    3.269 closest distance to " CG  MET A 185 " =    1.059
peak=    3.265 closest distance to " O   HOH Z 433 " =    1.760
peak=    3.264 closest distance to " CG  LEU A 167 " =    1.202
peak=    3.264 closest distance to " O   HOH Z 267 " =    2.057
peak=    3.258 closest distance to " O   HOH Z  73 " =    1.507
peak=    3.255 closest distance to " O   HOH Z 211 " =    2.563
peak=    3.252 closest distance to " NH2 ARG A 219 " =    1.864
peak=    3.252 closest distance to " O   HOH Z 367 " =    3.521
peak=    3.250 closest distance to " CA  SER A 146 " =    1.803
peak=    3.250 closest distance to " CB  ASN A 215 " =    1.102
peak=    3.246 closest distance to " O   HOH Z 313 " =    1.620
peak=    3.243 closest distance to " O   HOH Z 353 " =    2.614
peak=    3.243 closest distance to " O   HOH Z 422 " =    2.714
peak=    3.241 closest distance to " O   HOH Z 357 " =    1.783
peak=    3.240 closest distance to " CA  ALA A 233 " =    1.138
peak=    3.236 closest distance to " O   HOH Z 185 " =    1.655
peak=    3.233 closest distance to " CB  SER A 216 " =    0.774
peak=    3.230 closest distance to " O   HOH Z 425 " =    1.236
peak=    3.230 closest distance to " O   HOH Z 193 " =    1.625
peak=    3.228 closest distance to " O   HOH Z 430 " =    5.480
peak=    3.228 closest distance to " N   PHE A 130 " =    1.415
peak=    3.221 closest distance to " O   HOH Z  35 " =    2.539
peak=    3.216 closest distance to " CG2 VAL A  67 " =    1.080
peak=    3.212 closest distance to " NH2AARG A 190 " =    1.178
peak=    3.210 closest distance to " O   HOH Z  83 " =    1.762
peak=    3.205 closest distance to " O   HOH Z 106 " =    2.298
peak=    3.200 closest distance to " CE BLYS A 290 " =    1.047
peak=    3.200 closest distance to " O   HOH Z 265 " =    2.342
peak=    3.199 closest distance to " CA  ARG A 195 " =    1.286
peak=    3.195 closest distance to " O   HOH Z 236 " =    1.484
peak=    3.191 closest distance to " CB  SER A  62 " =    0.922
peak=    3.189 closest distance to " O   HOH Z 336 " =    1.710
peak=    3.184 closest distance to " CD  PRO A 243 " =    1.475
peak=    3.182 closest distance to " O   TRP A 274 " =    1.914
peak=    3.181 closest distance to " O   ALA A   1 " =    1.474
peak=    3.179 closest distance to " CA  ILE A  33 " =    1.378
peak=    3.178 closest distance to " CD2 LEU A 255 " =    1.122
peak=    3.170 closest distance to " CB  ALA A   1 " =    1.101
peak=    3.169 closest distance to " CB  GLN A 278 " =    0.839
peak=    3.166 closest distance to " N   TYR A 116 " =    1.673
peak=    3.159 closest distance to " O   HOH Z 291 " =    1.780
peak=    3.154 closest distance to " O   HOH Z 192 " =    1.887
peak=    3.151 closest distance to " O   HOH Z  68 " =    1.522
peak=    3.151 closest distance to " O   SER A 164 " =    1.178
peak=    3.151 closest distance to " ND1 HIS A  81 " =    1.521
peak=    3.150 closest distance to " CG  GLN A  89 " =    1.502
peak=    3.150 closest distance to " CB  VAL A 126 " =    1.174
peak=    3.149 closest distance to " O   HOH Z 194 " =    1.871
peak=    3.149 closest distance to " CD  LYS A 119 " =    1.287
peak=    3.141 closest distance to " O   HOH Z 421 " =    1.597
peak=    3.134 closest distance to " CZ  PHE A 218 " =    1.034
peak=    3.130 closest distance to " CD1 LEU A 300 " =    1.314
peak=    3.127 closest distance to " O   HOH Z  47 " =    1.775
peak=    3.124 closest distance to " OE2 GLU A  53 " =    2.119
peak=    3.121 closest distance to " O   HOH Z 189 " =    1.291
peak=    3.120 closest distance to " CB  LEU A 255 " =    0.748
peak=    3.118 closest distance to " O   HOH Z 234 " =    1.783
peak=    3.118 closest distance to " CB  ASN A 110 " =    1.079
peak=    3.117 closest distance to " C   TYR A 214 " =    1.399
peak=    3.114 closest distance to " O   HOH Z 135 " =    1.568
peak=    3.108 closest distance to " O   HOH Z  71 " =    1.060
peak=    3.107 closest distance to " CA  ALA A  51 " =    0.902
peak=    3.106 closest distance to " CA  ASN A  74 " =    1.166
peak=    3.104 closest distance to " O   HOH Z 409 " =    3.010
peak=    3.100 closest distance to " O   HOH Z 250 " =    1.510
peak=    3.097 closest distance to " CD2 HIS A  81 " =    1.146
peak=    3.097 closest distance to " OD1BASN A 224 " =    2.278
peak=    3.094 closest distance to " CG2 THR A 294 " =    1.607
peak=    3.094 closest distance to " N   SER A 135 " =    1.265
peak=    3.092 closest distance to " N   VAL A 126 " =    1.175
peak=    3.083 closest distance to " O   HOH Z 266 " =    3.041
peak=    3.079 closest distance to " N   ASN A 127 " =    1.194
peak=    3.076 closest distance to " O   HOH Z 127 " =    1.807
peak=    3.076 closest distance to " CA  VAL A  41 " =    0.933
peak=    3.072 closest distance to " CD  ARG A  66 " =    2.719
peak=    3.059 closest distance to " O   HOH Z 392 " =    1.895
peak=    3.044 closest distance to " CA  ALA A 158 " =    1.199
peak=    3.022 closest distance to " OG BSER A  99 " =    2.220

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 203         
Filter by distance & map next to the model:
   mapped sites are within: 0.804 - 5.977
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 203 from: 203
   mapped sites are within: 0.804 - 5.977

peak=   -5.034 closest distance to " O   HOH Z 266 " =    4.403
peak=   -4.337 closest distance to " C   HIS A 108 " =    1.084
peak=   -4.329 closest distance to " SG  CYS A 254 " =    3.298
peak=   -4.317 closest distance to " O   VAL A  67 " =    2.704
peak=   -4.309 closest distance to " O   HOH Z 290 " =    1.068
peak=   -4.277 closest distance to " O   HOH Z 372 " =    2.392
peak=   -4.233 closest distance to " N   GLN A  58 " =    1.589
peak=   -4.174 closest distance to " CD  ARG A 156 " =    1.981
peak=   -4.125 closest distance to " CB  PRO A 243 " =    2.622
peak=   -4.118 closest distance to " OXT GLY A 302 " =    2.673
peak=   -4.090 closest distance to " CZ  TYR A 169 " =    1.737
peak=   -4.090 closest distance to " CG  GLN A 223 " =    2.013
peak=   -4.084 closest distance to " CB  ALA A 161 " =    2.562
peak=   -4.082 closest distance to " O   HOH Z 377 " =    2.076
peak=   -4.043 closest distance to " O   HOH Z 198 " =    2.083
peak=   -4.037 closest distance to " OG BSER A 134 " =    1.158
peak=   -4.017 closest distance to " OG  SER A  97 " =    2.079
peak=   -3.987 closest distance to " CA  VAL A  67 " =    2.667
peak=   -3.975 closest distance to " N   ALA A 248 " =    1.586
peak=   -3.960 closest distance to " O   HOH Z 353 " =    2.221
peak=   -3.951 closest distance to " O   HOH Z 126 " =    1.820
peak=   -3.903 closest distance to " CB  TYR A  15 " =    2.220
peak=   -3.899 closest distance to " CB  ASN A  39 " =    2.210
peak=   -3.896 closest distance to " O   HOH Z  13 " =    1.500
peak=   -3.894 closest distance to " O   HOH Z  52 " =    1.428
peak=   -3.883 closest distance to " O   VAL A 153 " =    2.381
peak=   -3.871 closest distance to " CD  ARG A 139 " =    1.508
peak=   -3.870 closest distance to " CG1 VAL A 112 " =    2.738
peak=   -3.836 closest distance to " CG  PHE A 283 " =    2.652
peak=   -3.791 closest distance to " O   HOH Z  43 " =    1.624
peak=   -3.789 closest distance to " O   HOH Z 407 " =    2.910
peak=   -3.786 closest distance to " O   HOH Z  11 " =    2.005
peak=   -3.780 closest distance to " O   PRO A 198 " =    1.305
peak=   -3.773 closest distance to " O   HOH Z 231 " =    2.188
peak=   -3.764 closest distance to " CD1 LEU A 228 " =    2.094
peak=   -3.758 closest distance to " CZ  PHE A  59 " =    1.560
peak=   -3.751 closest distance to " O   PRO A 163 " =    1.982
peak=   -3.750 closest distance to " O   HOH Z 166 " =    1.446
peak=   -3.741 closest distance to " C   ALA A 158 " =    1.199
peak=   -3.737 closest distance to " O   HOH Z 185 " =    2.165
peak=   -3.722 closest distance to " O   HOH Z 102 " =    1.712
peak=   -3.721 closest distance to " CD2 LEU A 300 " =    2.908
peak=   -3.705 closest distance to " O   HOH Z   3 " =    1.963
peak=   -3.691 closest distance to " O   HOH Z 435 " =    2.684
peak=   -3.690 closest distance to " O   HOH Z 114 " =    3.028
peak=   -3.684 closest distance to " CD1 PHE A  59 " =    1.874
peak=   -3.679 closest distance to " CB  ALA A 291 " =    2.465
peak=   -3.664 closest distance to " OG  SER A   3 " =    1.708
peak=   -3.660 closest distance to " O   SER A 210 " =    1.934
peak=   -3.651 closest distance to " CE2 TYR A  30 " =    2.809
peak=   -3.645 closest distance to " N   ASP A 286 " =    2.415
peak=   -3.641 closest distance to " CZ3 TRP A 179 " =    1.276
peak=   -3.636 closest distance to " CG  ASP A 231 " =    0.804
peak=   -3.623 closest distance to " CD1 LEU A 101 " =    2.403
peak=   -3.620 closest distance to " O   HOH Z  47 " =    1.530
peak=   -3.611 closest distance to " ND2 ASN A  45 " =    0.999
peak=   -3.605 closest distance to " O   HOH Z  10 " =    1.380
peak=   -3.605 closest distance to " O   HOH Z 198 " =    1.487
peak=   -3.598 closest distance to " O   ALA A 161 " =    1.568
peak=   -3.596 closest distance to " O   HOH Z 388 " =    2.018
peak=   -3.579 closest distance to " O   SER A 135 " =    1.525
peak=   -3.576 closest distance to " NH1 ARG A 195 " =    2.555
peak=   -3.574 closest distance to " NH2 ARG A  79 " =    1.929
peak=   -3.567 closest distance to " N   HIS A 115 " =    1.801
peak=   -3.564 closest distance to " CD1 ILE A 239 " =    2.495
peak=   -3.557 closest distance to " CD1 LEU A  25 " =    2.481
peak=   -3.538 closest distance to " O   HOH Z 385 " =    1.950
peak=   -3.533 closest distance to " C   LEU A 143 " =    1.049
peak=   -3.531 closest distance to " CB  PHE A 192 " =    1.777
peak=   -3.507 closest distance to " O   VAL A 174 " =    2.036
peak=   -3.506 closest distance to " O   PHE A 218 " =    1.559
peak=   -3.504 closest distance to " O   MET A  40 " =    2.775
peak=   -3.503 closest distance to " OG  SER A  62 " =    1.517
peak=   -3.495 closest distance to " OG BSER A 134 " =    1.708
peak=   -3.493 closest distance to " CA  GLY A 203 " =    2.267
peak=   -3.492 closest distance to " O   HOH Z  11 " =    1.759
peak=   -3.491 closest distance to " N   GLN A 122 " =    1.399
peak=   -3.479 closest distance to " OD2 ASP A 171 " =    2.300
peak=   -3.463 closest distance to " CB  ALA A 100 " =    2.572
peak=   -3.463 closest distance to " O   HOH Z 362 " =    5.977
peak=   -3.459 closest distance to " OXT GLY A 302 " =    3.325
peak=   -3.446 closest distance to " CD  GLN A  58 " =    1.368
peak=   -3.440 closest distance to " N   THR A 235 " =    1.365
peak=   -3.435 closest distance to " N   ALA A  43 " =    2.474
peak=   -3.435 closest distance to " O   HOH Z  93 " =    1.522
peak=   -3.430 closest distance to " OG ASER A 134 " =    1.088
peak=   -3.429 closest distance to " CB  ASP A 132 " =    2.333
peak=   -3.426 closest distance to " NH2AARG A 275 " =    5.107
peak=   -3.416 closest distance to " CA  GLY A  98 " =    1.932
peak=   -3.412 closest distance to " O   TRP A  92 " =    1.662
peak=   -3.406 closest distance to " CA  ASP A 298 " =    1.056
peak=   -3.406 closest distance to " O   HOH Z 292 " =    4.484
peak=   -3.405 closest distance to " O   HOH Z  63 " =    1.446
peak=   -3.404 closest distance to " ND2 ASN A 187 " =    1.455
peak=   -3.398 closest distance to " CB  ASP A 132 " =    2.258
peak=   -3.392 closest distance to " CG2 ILE A 263 " =    2.218
peak=   -3.388 closest distance to " CD  GLU A 152 " =    2.532
peak=   -3.385 closest distance to " CD1 ILE A 239 " =    2.124
peak=   -3.384 closest distance to " CE  MET A 105 " =    2.013
peak=   -3.382 closest distance to " O   HOH Z 351 " =    1.512
peak=   -3.379 closest distance to " O   HOH Z  24 " =    1.476
peak=   -3.378 closest distance to " CG1 VAL A  78 " =    3.072
peak=   -3.377 closest distance to " O   HOH Z 313 " =    2.077
peak=   -3.370 closest distance to " CD2 LEU A 237 " =    2.531
peak=   -3.366 closest distance to " O   ALA A  34 " =    2.514
peak=   -3.363 closest distance to " O   HOH Z 385 " =    1.996
peak=   -3.360 closest distance to " O   HOH Z 244 " =    2.065
peak=   -3.358 closest distance to " O   HOH Z 311 " =    3.516
peak=   -3.357 closest distance to " OD1 ASP A 191 " =    1.453
peak=   -3.356 closest distance to " O   HOH Z 263 " =    2.891
peak=   -3.356 closest distance to " O   SER A 146 " =    1.050
peak=   -3.355 closest distance to " OD1 ASN A 148 " =    1.611
peak=   -3.353 closest distance to " O   HOH Z 389 " =    1.729
peak=   -3.344 closest distance to " CB  ASP A 286 " =    2.225
peak=   -3.332 closest distance to " NE2 GLN A  88 " =    1.946
peak=   -3.329 closest distance to " O   HOH Z  90 " =    2.692
peak=   -3.327 closest distance to " OD2 ASP A 191 " =    1.506
peak=   -3.327 closest distance to " N   THR A 157 " =    1.561
peak=   -3.327 closest distance to " O   HOH Z 395 " =    5.074
peak=   -3.327 closest distance to " SG ACYS A 201 " =    1.904
peak=   -3.324 closest distance to " O   SER A  95 " =    1.443
peak=   -3.319 closest distance to " O   HOH Z  15 " =    1.543
peak=   -3.317 closest distance to " O   ALA A  51 " =    1.335
peak=   -3.317 closest distance to " O   LYS A 117 " =    1.578
peak=   -3.316 closest distance to " OD1 ASN A 176 " =    1.215
peak=   -3.315 closest distance to " O   HOH Z 250 " =    1.454
peak=   -3.311 closest distance to " OD1 ASP A 191 " =    1.735
peak=   -3.309 closest distance to " C   GLN A 205 " =    1.891
peak=   -3.307 closest distance to " CB  ALA A 248 " =    1.930
peak=   -3.301 closest distance to " ND2 ASN A 249 " =    2.270
peak=   -3.300 closest distance to " CA  GLY A 133 " =    1.907
peak=   -3.300 closest distance to " O   HOH Z 281 " =    2.706
peak=   -3.290 closest distance to " O   PRO A 198 " =    1.256
peak=   -3.289 closest distance to " CB  PRO A 163 " =    2.571
peak=   -3.287 closest distance to " OG BSER A 210 " =    1.916
peak=   -3.284 closest distance to " O   HOH Z 407 " =    3.255
peak=   -3.284 closest distance to " OD2 ASP A  50 " =    1.403
peak=   -3.283 closest distance to " O   GLY A 196 " =    0.952
peak=   -3.274 closest distance to " NE2 GLN A  58 " =    1.238
peak=   -3.274 closest distance to " O   HOH Z 234 " =    4.024
peak=   -3.272 closest distance to " OH  TYR A 214 " =    1.267
peak=   -3.268 closest distance to " CB  ALA A  43 " =    2.299
peak=   -3.260 closest distance to " O   GLY A 111 " =    1.178
peak=   -3.256 closest distance to " O   HOH Z 165 " =    2.043
peak=   -3.254 closest distance to " ND2 ASN A  39 " =    1.358
peak=   -3.249 closest distance to " O   HOH Z 421 " =    3.060
peak=   -3.245 closest distance to " O   HOH Z 211 " =    1.686
peak=   -3.232 closest distance to " O   HOH Z  76 " =    1.793
peak=   -3.232 closest distance to " CG  GLU A  53 " =    1.453
peak=   -3.230 closest distance to " NH2 ARG A  66 " =    4.830
peak=   -3.229 closest distance to " O   HOH Z 166 " =    2.007
peak=   -3.227 closest distance to " O   HOH Z 200 " =    4.821
peak=   -3.216 closest distance to " O   LEU A 167 " =    1.496
peak=   -3.209 closest distance to " CD2 TYR A 293 " =    2.023
peak=   -3.207 closest distance to " O   HOH Z 143 " =    2.487
peak=   -3.204 closest distance to " OG1 THR A 178 " =    1.241
peak=   -3.202 closest distance to " O   HOH Z 298 " =    1.229
peak=   -3.195 closest distance to " CG2 THR A 178 " =    2.213
peak=   -3.195 closest distance to " C   PRO A  90 " =    1.532
peak=   -3.194 closest distance to " O   HOH Z 361 " =    3.451
peak=   -3.189 closest distance to " OE1 GLN A  88 " =    1.212
peak=   -3.185 closest distance to " O   HOH Z 326 " =    1.641
peak=   -3.184 closest distance to " CZ3 TRP A 274 " =    2.380
peak=   -3.178 closest distance to " OD1 ASP A 171 " =    1.583
peak=   -3.174 closest distance to " CE  LYS A  76 " =    2.930
peak=   -3.171 closest distance to " O   HOH Z 369 " =    2.231
peak=   -3.171 closest distance to " CB  PHE A 208 " =    2.195
peak=   -3.169 closest distance to " O   ASN A  45 " =    1.848
peak=   -3.167 closest distance to " O   VAL A 189 " =    2.494
peak=   -3.163 closest distance to " O   HOH Z 166 " =    1.955
peak=   -3.161 closest distance to " OG  SER A  26 " =    1.241
peak=   -3.159 closest distance to " O   HOH Z 210 " =    1.177
peak=   -3.155 closest distance to " CB  SER A 258 " =    2.045
peak=   -3.155 closest distance to " CB  ALA A 131 " =    2.026
peak=   -3.145 closest distance to " O   HOH Z 200 " =    3.533
peak=   -3.145 closest distance to " O   HOH Z 265 " =    1.958
peak=   -3.142 closest distance to " CE  MET A  93 " =    1.185
peak=   -3.139 closest distance to " C   MET A 188 " =    1.613
peak=   -3.136 closest distance to " CG  GLU A 152 " =    0.984
peak=   -3.134 closest distance to " O   HOH Z 191 " =    5.521
peak=   -3.130 closest distance to " O   HOH Z 359 " =    2.993
peak=   -3.127 closest distance to " O   ASP A 162 " =    2.201
peak=   -3.125 closest distance to " C   TRP A 274 " =    1.551
peak=   -3.125 closest distance to " O   HOH Z  19 " =    2.275
peak=   -3.123 closest distance to " CG1AVAL A  41 " =    2.916
peak=   -3.116 closest distance to " CG  ASP A  50 " =    2.432
peak=   -3.115 closest distance to " CB  ALA A 291 " =    2.201
peak=   -3.114 closest distance to " O   HOH Z 427 " =    1.398
peak=   -3.112 closest distance to " O   HOH Z 317 " =    2.445
peak=   -3.111 closest distance to " O   HOH Z 378 " =    1.683
peak=   -3.108 closest distance to " OE1 GLN A 194 " =    1.625
peak=   -3.104 closest distance to " O   HOH Z  60 " =    1.966
peak=   -3.098 closest distance to " CG  GLU A 277 " =    1.205
peak=   -3.097 closest distance to " CG1 VAL A 250 " =    2.629
peak=   -3.096 closest distance to " O   HOH Z 137 " =    1.520
peak=   -3.090 closest distance to " O   HOH Z 168 " =    1.629
peak=   -3.089 closest distance to " O   HOH Z  97 " =    1.584
peak=   -3.088 closest distance to " CG  PRO A 163 " =    2.590
peak=   -3.081 closest distance to " CG  ASN A 301 " =    1.962
peak=   -3.080 closest distance to " CD1 TYR A 247 " =    2.463
peak=   -3.066 closest distance to " CA  GLY A 241 " =    3.193
peak=   -3.045 closest distance to " CG  TRP A 266 " =    1.823
peak=   -3.032 closest distance to " OG1 THR A 246 " =    1.427

================= 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    :  0.3508 0.3496   6.107435e+00   6.115012e+00
   1_bss:  0.3355 0.3323   6.087639e+00   6.078096e+00
   1_xyz:  0.1909 0.2126   5.564362e+00   5.661615e+00
   1_adp:  0.1747 0.2205   5.515067e+00   5.696532e+00
   1_occ:  0.1743 0.2205   5.514323e+00   5.696345e+00
   2_bss:  0.1696 0.2160   5.494905e+00   5.677542e+00
   2_xyz:  0.1289 0.1719   5.249591e+00   5.459647e+00
   2_adp:  0.1221 0.1624   5.194913e+00   5.401669e+00
   2_occ:  0.1218 0.1623   5.193573e+00   5.400469e+00
   3_bss:  0.1220 0.1612   5.191464e+00   5.396676e+00
   3_xyz:  0.1142 0.1537   5.141419e+00   5.357874e+00
   3_adp:  0.1120 0.1543   5.133266e+00   5.360387e+00
   3_occ:  0.1120 0.1543   5.133023e+00   5.360368e+00
   4_bss:  0.1119 0.1541   5.132043e+00   5.359555e+00
   4_xyz:  0.1098 0.1534   5.122336e+00   5.356383e+00
   4_adp:  0.1094 0.1537   5.122282e+00   5.359007e+00
   4_occ:  0.1094 0.1537   5.122299e+00   5.359255e+00
   5_bss:  0.1094 0.1537   5.122363e+00   5.359322e+00
   5_xyz:  0.1053 0.1535   5.101892e+00   5.356142e+00
   5_adp:  0.1050 0.1537   5.101530e+00   5.358002e+00
   5_occ:  0.1050 0.1537   5.101669e+00   5.358362e+00
   5_bss:  0.1049 0.1536   5.101602e+00   5.358289e+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:  0.326  26.662  -2.251  -2.852   2.668  -0.000   0.000   0.000
   1_xyz:  0.326  26.662  -2.251  -2.852   2.668  -0.000   0.000   0.000
   1_adp:  0.326  26.662  -2.251  -2.852   2.668  -0.000   0.000   0.000
   1_occ:  0.326  26.662  -2.251  -2.852   2.668  -0.000   0.000   0.000
   2_bss:  0.316  33.942  -3.065  -2.739  -0.899  -0.000  -0.000  -0.000
   2_xyz:  0.316  33.942  -3.065  -2.739  -0.899  -0.000  -0.000  -0.000
   2_adp:  0.316  33.942  -3.065  -2.739  -0.899  -0.000  -0.000  -0.000
   2_occ:  0.316  33.942  -3.065  -2.739  -0.899  -0.000  -0.000  -0.000
   3_bss:  0.316  33.942  -2.952  -2.465  -1.601  -0.000  -0.000  -0.000
   3_xyz:  0.316  33.942  -2.952  -2.465  -1.601  -0.000  -0.000  -0.000
   3_adp:  0.316  33.942  -2.952  -2.465  -1.601  -0.000  -0.000  -0.000
   3_occ:  0.316  33.942  -2.952  -2.465  -1.601  -0.000  -0.000  -0.000
   4_bss:  0.317  37.008  -2.893  -2.364  -1.793  -0.000  -0.000  -0.000
   4_xyz:  0.317  37.008  -2.893  -2.364  -1.793  -0.000  -0.000  -0.000
   4_adp:  0.317  37.008  -2.893  -2.364  -1.793  -0.000  -0.000  -0.000
   4_occ:  0.317  37.008  -2.893  -2.364  -1.793  -0.000  -0.000  -0.000
   5_bss:  0.317  37.008  -2.739  -2.179  -1.673  -0.000  -0.000  -0.000
   5_xyz:  0.317  37.008  -2.739  -2.179  -1.673  -0.000  -0.000  -0.000
   5_adp:  0.317  37.008  -2.739  -2.179  -1.673  -0.000  -0.000  -0.000
   5_occ:  0.317  37.008  -2.739  -2.179  -1.673  -0.000  -0.000  -0.000
   5_bss:  0.322  39.149  -2.571  -2.015  -1.528  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  38.443 0.6638  0.8618    37878.992
   1_bss:  36.708 0.6822  0.8604    33327.073
   1_xyz:  20.137 0.8616  1.0153    11469.967
   1_adp:  21.285 0.8495  1.0107    12307.295
   1_occ:  21.281 0.8495  1.0104    12290.629
   2_bss:  20.588 0.8561  0.9657    11676.370
   2_xyz:  15.778 0.8995  0.9883     7347.599
   2_adp:  14.469 0.9110  0.9898     6615.861
   2_occ:  14.441 0.9112  0.9898     6590.864
   3_bss:  14.362 0.9119  0.9863     6538.510
   3_xyz:  13.470 0.9191  0.9905     5947.937
   3_adp:  13.468 0.9193  0.9878     5968.446
   3_occ:  13.462 0.9194  0.9878     5967.127
   4_bss:  13.442 0.9195  0.9875     5960.459
   4_xyz:  13.404 0.9197  0.9855     5910.924
   4_adp:  13.426 0.9197  0.9811     5928.373
   4_occ:  13.429 0.9197  0.9810     5931.171
   5_bss:  13.432 0.9196  0.9865     5932.125
   5_xyz:  13.337 0.9203  0.9877     5901.096
   5_adp:  13.375 0.9200  0.9831     5917.398
   5_occ:  13.379 0.9200  0.9830     5921.690
   5_bss:  13.379 0.9200  0.9878     5924.442
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.110   1.7562e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.110   1.7562e-01
   1_xyz:   1.178  0.010  0.075 15.248  0.005  4.107   7.9701e-02
   1_adp:   1.178  0.010  0.075 15.248  0.005  4.107   7.9701e-02
   1_occ:   1.178  0.010  0.075 15.248  0.005  4.107   7.9701e-02
   2_bss:   1.178  0.010  0.075 15.248  0.005  4.107   7.9701e-02
   2_xyz:   0.973  0.006  0.069 14.509  0.004  4.111   5.5404e-02
   2_adp:   0.973  0.006  0.069 14.509  0.004  4.111   5.5404e-02
   2_occ:   0.973  0.006  0.069 14.509  0.004  4.111   5.5404e-02
   3_bss:   0.973  0.006  0.069 14.509  0.004  4.111   5.5404e-02
   3_xyz:   0.903  0.005  0.066 14.560  0.004  4.109   4.9904e-02
   3_adp:   0.903  0.005  0.066 14.560  0.004  4.109   4.9904e-02
   3_occ:   0.903  0.005  0.066 14.560  0.004  4.109   4.9904e-02
   4_bss:   0.903  0.005  0.066 14.560  0.004  4.109   4.9904e-02
   4_xyz:   0.897  0.005  0.066 14.390  0.004  4.108   4.9056e-02
   4_adp:   0.897  0.005  0.066 14.390  0.004  4.108   4.9056e-02
   4_occ:   0.897  0.005  0.066 14.390  0.004  4.108   4.9056e-02
   5_bss:   0.897  0.005  0.066 14.390  0.004  4.108   4.9056e-02
   5_xyz:   1.031  0.007  0.074 14.757  0.004  4.109   6.1530e-02
   5_adp:   1.031  0.007  0.074 14.757  0.004  4.109   6.1530e-02
   5_occ:   1.031  0.007  0.074 14.757  0.004  4.109   6.1530e-02
   5_bss:   1.031  0.007  0.074 14.757  0.004  4.109   6.1530e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.603   2.3868e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.603   2.3868e-01
   1_xyz:   7.959  0.079  0.302 85.368  0.033  2.289   8.3056e-02
   1_adp:   7.959  0.079  0.302 85.368  0.033  2.289   8.3056e-02
   1_occ:   7.959  0.079  0.302 85.368  0.033  2.289   8.3056e-02
   2_bss:   7.959  0.079  0.302 85.368  0.033  2.289   8.3056e-02
   2_xyz:   6.396  0.039  0.250 82.013  0.038  2.395   5.9381e-02
   2_adp:   6.396  0.039  0.250 82.013  0.038  2.395   5.9381e-02
   2_occ:   6.396  0.039  0.250 82.013  0.038  2.395   5.9381e-02
   3_bss:   6.396  0.039  0.250 82.013  0.038  2.395   5.9381e-02
   3_xyz:   6.228  0.034  0.225 83.038  0.037  2.353   3.1151e-02
   3_adp:   6.228  0.034  0.225 83.038  0.037  2.353   3.1151e-02
   3_occ:   6.228  0.034  0.225 83.038  0.037  2.353   3.1151e-02
   4_bss:   6.228  0.034  0.225 83.038  0.037  2.353   3.1151e-02
   4_xyz:   6.032  0.037  0.210 81.900  0.033  2.356   3.0535e-02
   4_adp:   6.032  0.037  0.210 81.900  0.033  2.356   3.0535e-02
   4_occ:   6.032  0.037  0.210 81.900  0.033  2.356   3.0535e-02
   5_bss:   6.032  0.037  0.210 81.900  0.033  2.356   3.0535e-02
   5_xyz:   6.920  0.040  0.250 82.699  0.038  2.275   4.5487e-02
   5_adp:   6.920  0.040  0.250 82.699  0.038  2.275   4.5487e-02
   5_occ:   6.920  0.040  0.250 82.699  0.038  2.275   4.5487e-02
   5_bss:   6.920  0.040  0.250 82.699  0.038  2.275   4.5487e-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:  82.25   0.00  17.45  82.25   0.00  13.42  72.18   7.32  39.37
   1_occ:  82.25   0.00  17.45  82.25   0.00  13.42  72.18   7.32  39.37
   2_bss:  82.25   0.00  17.45  82.25   0.00  13.42  72.18   7.32  39.37
   2_xyz:  82.25   0.00  17.45  82.25   0.00  13.42  72.18   7.32  39.37
   2_adp:  80.57   1.99  16.95  80.57   1.99  13.08  73.34   6.42  38.04
   2_occ:  80.57   1.99  16.95  80.57   1.99  13.08  73.34   6.42  38.04
   3_bss:  80.57   1.99  16.95  80.57   1.99  13.08  73.34   6.42  38.04
   3_xyz:  80.57   1.99  16.95  80.57   1.99  13.08  73.34   6.42  38.04
   3_adp:  81.84   1.52  17.08  81.84   1.52  13.06  75.12   6.24  38.97
   3_occ:  81.84   1.52  17.08  81.84   1.52  13.06  75.12   6.24  38.97
   4_bss:  81.84   1.52  17.08  81.84   1.52  13.06  75.12   6.24  38.97
   4_xyz:  81.84   1.52  17.08  81.84   1.52  13.06  75.12   6.24  38.97
   4_adp:  83.21   1.25  16.92  83.21   1.25  12.93  74.36   5.90  38.64
   4_occ:  83.21   1.25  16.92  83.21   1.25  12.93  74.36   5.90  38.64
   5_bss:  83.21   1.25  16.92  83.21   1.25  12.93  74.36   5.90  38.64
   5_xyz:  83.21   1.25  16.92  83.21   1.25  12.93  74.36   5.90  38.64
   5_adp:  86.66   0.91  16.82  86.66   0.91  12.80  74.46   5.82  38.66
   5_occ:  86.66   0.91  16.82  86.66   0.91  12.80  74.46   5.82  38.66
   5_bss:  86.62   0.88  16.78  86.62   0.88  12.77  74.43   5.79  38.63
------------------------------------------------------------------------
 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:    1.392    0.008    0.346
   1_adp:    1.392    0.008    0.346
   1_occ:    1.392    0.008    0.346
   2_bss:    1.392    0.008    0.346
   2_xyz:    1.185    0.012    0.401
   2_adp:    1.185    0.012    0.401
   2_occ:    1.185    0.012    0.401
   3_bss:    1.185    0.012    0.401
   3_xyz:    1.314    0.025    0.423
   3_adp:    1.314    0.025    0.423
   3_occ:    1.314    0.025    0.423
   4_bss:    1.314    0.025    0.423
   4_xyz:    1.339    0.039    0.437
   4_adp:    1.339    0.039    0.437
   4_occ:    1.339    0.039    0.437
   5_bss:    1.339    0.039    0.437
   5_xyz:    1.259    0.042    0.443
   5_adp:    1.259    0.042    0.443
   5_occ:    1.259    0.042    0.443
   5_bss:    1.259    0.042    0.443
------------------------------------------------------------------------

CPU time actual refinement: 328.43


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_419/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_419/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_419/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_419/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_419/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 328.29 
  Macro-tasks:
    bulk solvent and scale       = 43.22  
    individual site refinement   = 132.70 
    weights calculation          = 29.94  
    collect and process          = 6.76   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 212.71 
  Micro-tasks:
    mask                            = 1.11   
    f_calc                          = 104.01 
    alpha_beta                      = 8.34   
    target                          = 1.21   
    gradients_wrt_atomic_parameters = 107.74 
    fmodel                         = 6.80   
    r_factors                      = 0.18   
    phase_errors                   = 12.04  
    foms                           = 0.25   
    TOTAL for micro-tasks          = 241.68 
NUMBER OF MASK CALCS=  3
Time per interpreted Python bytecode instruction: 4.649 micro seconds
Total CPU time: 5.69 minutes
from_scatterers_fft:    640 calls, 103.61 s
gradients_fft:          585 calls,  96.29 s

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

# Date 2008-01-16 Time 04:47:40 PST -0800 (1200487660.52 s)
Start R-work = 0.3508, R-free = 0.3496 (no bulk solvent and anisotropic scale)
Final R-work = 0.1310, R-free = 0.1749 (no bulk solvent and anisotropic scale)

Start R-work = 0.3355, R-free = 0.3323
Final R-work = 0.1049, R-free = 0.1536