# Date 2008-01-16 Time 05:36:41 PST -0800 (1200490601.35 s)
#phil __OFF__

Command line arguments: "../805.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 25579
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 805

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

Command line parameter definitions:
  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.6012, 47.3993, 85.0941, 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: (70.6012, 47.3993, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9858 1.9713
Completeness in resolution range: 0.945461
Completeness with d_max=infinity: 0.942595

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9858
                             d_min =   1.9713

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 47.3993, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9858 1.9713
Completeness in resolution range: 0.945461
Completeness with d_max=infinity: 0.942595

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9863 -  4.2184 [2180/2209]  1962   218  10.0%
  bin  2:  4.2184 -  3.3607 [2076/2099]  1870   206   9.9%
  bin  3:  3.3607 -  2.9395 [2064/2086]  1855   209  10.1%
  bin  4:  2.9395 -  2.6724 [2051/2070]  1853   198   9.7%
  bin  5:  2.6724 -  2.4818 [2043/2072]  1831   212  10.4%
  bin  6:  2.4818 -  2.3361 [2014/2055]  1816   198   9.8%
  bin  7:  2.3361 -  2.2195 [1997/2033]  1797   200  10.0%
  bin  8:  2.2195 -  2.1231 [2001/2039]  1801   200  10.0%
  bin  9:  2.1231 -  2.0416 [2000/2032]  1796   204  10.2%
  bin 10:  2.0416 -  1.9713 [1163/2024]  1049   114   9.8%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_805/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.12 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.81 -     2.42: 24
        2.42 -     3.04: 2187
        3.04 -     3.66: 4691
        3.66 -     4.28: 9007
        4.28 -     4.90: 12406
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.882 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 113 " - " O   HOH Z 350 "  1.967 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  2.056 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 207 " - " O   HOH Z 341 "  2.065 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28310 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_805/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_805/model_refine_001.geo

CPU time processing inputs: 8.96


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 47.3993 85.09415 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: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3496   r_free= 0.3456   ksol= 0.00   Bsol= 0.00   scale= 0.961    |
|                                                                             |
| 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:   0.42 A                  |
| x-ray target function (ml) for work reflections: 6.097613                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9863 -  4.7052 0.99   1411  155 0.2906 0.2994      6.3628        6.35|
|  2:  4.7052 -  3.7540 0.99   1361  150 0.2725 0.2703      6.4828      6.4594|
|  3:  3.7540 -  3.2851 0.99   1332  155 0.2981 0.2977      6.3776      6.4326|
|  4:  3.2851 -  2.9874 0.99   1330  146 0.3225 0.3145      6.2698      6.2361|
|  5:  2.9874 -  2.7747 0.99   1309  145 0.3426 0.3176      6.1343      6.1271|
|  6:  2.7747 -  2.6120 0.98   1306  145 0.3734 0.3664      6.0961      5.9921|
|  7:  2.6120 -  2.4818 0.99   1322  147 0.3724 0.3239      6.0743      5.9912|
|  8:  2.4818 -  2.3742 0.99   1292  144 0.3914 0.4009      6.0105      6.0916|
|  9:  2.3742 -  2.2831 0.98   1299  143 0.4122 0.3917      6.0193      5.9579|
| 10:  2.2831 -  2.2046 0.98   1275  140 0.4052 0.4669      5.9579      6.0612|
| 11:  2.2046 -  2.1359 0.98   1285  144 0.4121 0.4145      5.9177       5.982|
| 12:  2.1359 -  2.0750 0.99   1276  139 0.4094 0.4633      5.8551      5.9175|
| 13:  2.0750 -  2.0205 0.97   1296  145 0.4281 0.3652      5.7843      5.7104|
| 14:  2.0205 -  1.9713 0.42    536   61 0.4509 0.4551      5.7684      5.7195|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9863 -  4.7052  1411   155  0.78  26.83   0.86     0.79      44884.64|
|  2:  4.7052 -  3.7540  1361   150  0.82  24.01   0.97     0.90      50851.56|
|  3:  3.7540 -  3.2851  1332   155  0.78  27.91   0.98     0.93      50523.75|
|  4:  3.2851 -  2.9874  1330   146  0.75  31.06   0.99     0.92      43976.25|
|  5:  2.9874 -  2.7747  1309   145  0.70  35.04   0.97     0.89      36719.93|
|  6:  2.7747 -  2.6120  1306   145  0.69  36.90   0.99     0.88      32141.60|
|  7:  2.6120 -  2.4818  1322   147  0.69  36.23   0.98     0.87      29574.26|
|  8:  2.4818 -  2.3742  1292   144  0.65  40.20   0.98     0.87      30121.30|
|  9:  2.3742 -  2.2831  1299   143  0.63  41.73   1.00     0.84      28858.94|
| 10:  2.2831 -  2.2046  1275   140  0.59  44.59   1.02     0.83      30498.88|
| 11:  2.2046 -  2.1359  1285   144  0.59  45.25   1.01     0.82      28345.41|
| 12:  2.1359 -  2.0750  1276   139  0.57  46.43   1.03     0.85      27630.01|
| 13:  2.0750 -  2.0205  1296   145  0.57  46.42   0.99     0.83      22517.78|
| 14:  2.0205 -  1.9713   536    61  0.59  44.86   0.99     0.79      17974.93|
|alpha:            min =        0.79 max =            0.93 mean =         0.86|
|beta:             min =    17974.93 max =        50851.56 mean =     34784.78|
|figures of merit: min =        0.00 max =            1.00 mean =         0.68|
|phase err.(work): min =        0.00 max =           89.96 mean =        37.18|
|phase err.(test): min =        0.00 max =           89.95 mean =        37.03|
|-----------------------------------------------------------------------------|

============================== 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 = 3.445901              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.304   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.885296              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.413   (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 |  1.806 -  2.115:        7 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.115 -  2.424:       17 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.424 -  2.734:      190 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.734 -  3.043:     1997 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.043 -  3.353:     1884 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.353 -  3.662:     2807 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.662 -  3.972:     4619 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.972 -  4.281:     4388 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.281 -  4.591:     5666 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.591 -  4.900:     6740 |
|-----------------------------------------------------------------------------|
|-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 |        0.165 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.113    4.900  1.806 |       0.220 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.922)------------------------------------------|
|    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: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3496   r_free= 0.3456   ksol= 0.00   Bsol= 0.00   scale= 0.961    |
|                                                                             |
| 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:   0.42 A                  |
| x-ray target function (ml) for work reflections: 6.097613                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3372   r_free= 0.3320   ksol= 0.33   Bsol= 50.00   scale= 0.976   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.73,0.51,0.89,0.00,0.00,0.00); trace/3= -0.44                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 6.081520                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.000316              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.278   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.442804              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.298   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3372      final r-factor (work) = 0.2146          |
| start r-factor (free) = 0.3320      final r-factor (free) = 0.2370          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.2930 = 3.00 * 0.50 * 6.0845 + 1.00 * 0.1653                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.8165 = 3.00 * 0.50 * 5.8309 + 1.00 * 0.0693                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2146      final r-factor (work) = 0.1981          |
| start r-factor (free) = 0.2370      final r-factor (free) = 0.2451          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5882 = 0.44 * 1.00 * 5.8309 + 1.00 * 0.0062                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5124 = 0.44 * 1.00 * 5.6214 + 1.00 * 0.0232                               |
|-----------------------------------------------------------------------------|
| number of iterations = 7       |    number of function evaluations = 13     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.922)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    63.24   16.78    None  None   None       |
|    all(noH): 2823   0      0.00    63.24   16.78    None  None   None       |
|    Sol.    : 438    0      7.06    63.24   37.71    None  None   None       |
|    Mac.    : 2385   0      0.00    57.03   12.94    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 -   6.324:  314   |   5:    31.620 -  37.944:   98        |
|      1:     6.324 -  12.648: 1090   |   6:    37.944 -  44.268:  106        |
|      2:    12.648 -  18.972:  669   |   7:    44.268 -  50.591:   82        |
|      3:    18.972 -  25.296:  246   |   8:    50.591 -  56.915:   62        |
|      4:    25.296 -  31.620:  131   |   9:    56.915 -  63.239:   25        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1981 r_free = 0.2451             target_work(ml) = 5.632         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1975 r_free = 0.2454             target_work(ml) = 5.630         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1975   r_free= 0.2454   ksol= 0.33   Bsol= 50.00   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.73,0.51,0.89,0.00,0.00,0.00); trace/3= -0.44                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.630286                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1961   r_free= 0.2431   ksol= 0.32   Bsol= 52.14   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.89,-1.23,-1.14,-0.00,-0.00,-0.00); trace/3= -1.75                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.627733                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.735482              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 96.532   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.300678              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 91.826   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1961      final r-factor (work) = 0.1356          |
| start r-factor (free) = 0.2431      final r-factor (free) = 0.1750          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.4006 = 4.74 * 0.50 * 5.6304 + 1.00 * 0.0693                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.0353 = 4.74 * 0.50 * 5.4776 + 1.00 * 0.0658                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1356      final r-factor (work) = 0.1235          |
| start r-factor (free) = 0.1750      final r-factor (free) = 0.1646          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6570 = 0.30 * 1.00 * 5.4776 + 1.00 * 0.0100                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.5850 = 0.30 * 1.00 * 5.2450 + 1.00 * 0.0079                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.922)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.32    72.47   16.87    None  None   None       |
|    all(noH): 2823   0      2.32    72.47   16.87    None  None   None       |
|    Sol.    : 438    0      4.10    66.74   38.69    None  None   None       |
|    Mac.    : 2385   0      2.32    72.47   12.86    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:     2.320 -   9.335:  843   |   5:    37.394 -  44.409:  105        |
|      1:     9.335 -  16.350: 1134   |   6:    44.409 -  51.424:   95        |
|      2:    16.350 -  23.365:  315   |   7:    51.424 -  58.439:   73        |
|      3:    23.365 -  30.380:  124   |   8:    58.439 -  65.453:   24        |
|      4:    30.380 -  37.394:  104   |   9:    65.453 -  72.468:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1235 r_free = 0.1646             target_work(ml) = 5.213         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1234 r_free = 0.1644             target_work(ml) = 5.213         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1234   r_free= 0.1644   ksol= 0.32   Bsol= 52.14   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.89,-1.23,-1.14,-0.00,-0.00,-0.00); trace/3= -1.75                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.213129                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1235   r_free= 0.1642   ksol= 0.33   Bsol= 50.11   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.63,-1.76,-1.57,-0.00,-0.00,-0.00); trace/3= -1.99                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.213460                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.471478              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 120.945  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.216949              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 140.680  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1235      final r-factor (work) = 0.1131          |
| start r-factor (free) = 0.1642      final r-factor (free) = 0.1560          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.5476 = 2.47 * 0.50 * 5.2453 + 1.00 * 0.0658                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.4606 = 2.47 * 0.50 * 5.1792 + 1.00 * 0.0604                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1131      final r-factor (work) = 0.1117          |
| start r-factor (free) = 0.1560      final r-factor (free) = 0.1554          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1315 = 0.22 * 1.00 * 5.1792 + 1.00 * 0.0079                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1238 = 0.22 * 1.00 * 5.1454 + 1.00 * 0.0075                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.922)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.32    74.48   16.67    None  None   None       |
|    all(noH): 2823   0      2.32    74.48   16.67    None  None   None       |
|    Sol.    : 438    0      3.38    66.77   38.12    None  None   None       |
|    Mac.    : 2385   0      2.32    74.48   12.73    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:     2.321 -   9.537:  901   |   5:    38.399 -  45.615:  107        |
|      1:     9.537 -  16.752: 1116   |   6:    45.615 -  52.830:   80        |
|      2:    16.752 -  23.968:  300   |   7:    52.830 -  60.046:   64        |
|      3:    23.968 -  31.184:  123   |   8:    60.046 -  67.262:   21        |
|      4:    31.184 -  38.399:  107   |   9:    67.262 -  74.477:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1117 r_free = 0.1554             target_work(ml) = 5.143         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1117 r_free = 0.1554             target_work(ml) = 5.143         |
| occupancies: max = 1.00  min = 0.02   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1117   r_free= 0.1554   ksol= 0.33   Bsol= 50.11   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.63,-1.76,-1.57,-0.00,-0.00,-0.00); trace/3= -1.99                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.143275                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1117   r_free= 0.1554   ksol= 0.33   Bsol= 50.11   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.52,-1.89,-1.63,-0.00,-0.00,-0.00); trace/3= -2.02                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.143038                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.831890              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 149.815  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.986632              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.885  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1117      final r-factor (work) = 0.1111          |
| start r-factor (free) = 0.1554      final r-factor (free) = 0.1550          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.7732 = 1.83 * 0.50 * 5.1451 + 1.00 * 0.0606                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.7639 = 1.83 * 0.50 * 5.1410 + 1.00 * 0.0551                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1111      final r-factor (work) = 0.1100          |
| start r-factor (free) = 0.1550      final r-factor (free) = 0.1569          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0798 = 0.99 * 1.00 * 5.1410 + 1.00 * 0.0075                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0741 = 0.99 * 1.00 * 5.1338 + 1.00 * 0.0090                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.922)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.09    81.97   16.83    None  None   None       |
|    all(noH): 2823   0      1.09    81.97   16.83    None  None   None       |
|    Sol.    : 438    0      4.94    71.12   39.10    None  None   None       |
|    Mac.    : 2385   0      1.09    81.97   12.74    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:     1.089 -   9.178:  856   |   5:    41.532 -  49.620:  117        |
|      1:     9.178 -  17.266: 1193   |   6:    49.620 -  57.709:   81        |
|      2:    17.266 -  25.355:  286   |   7:    57.709 -  65.797:   43        |
|      3:    25.355 -  33.443:  131   |   8:    65.797 -  73.886:   12        |
|      4:    33.443 -  41.532:   99   |   9:    73.886 -  81.974:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1100 r_free = 0.1569             target_work(ml) = 5.141         |
| occupancies: max = 1.00  min = 0.02   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1099 r_free = 0.1569             target_work(ml) = 5.141         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1099   r_free= 0.1569   ksol= 0.33   Bsol= 50.11   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.52,-1.89,-1.63,-0.00,-0.00,-0.00); trace/3= -2.02                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.141440                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1099   r_free= 0.1569   ksol= 0.33   Bsol= 50.11   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.29,-1.76,-1.47,-0.00,-0.00,-0.00); trace/3= -1.84                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.141505                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.091523              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 163.047  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.885545              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 118.233  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1099      final r-factor (work) = 0.1082          |
| start r-factor (free) = 0.1569      final r-factor (free) = 0.1578          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.4244 = 2.09 * 0.50 * 5.1343 + 1.00 * 0.0551                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.4285 = 2.09 * 0.50 * 5.1352 + 1.00 * 0.0582                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1082      final r-factor (work) = 0.1078          |
| start r-factor (free) = 0.1578      final r-factor (free) = 0.1588          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.8269 = 2.89 * 1.00 * 5.1352 + 1.00 * 0.0090                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.8263 = 2.89 * 1.00 * 5.1345 + 1.00 * 0.0103                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.922)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.55    104.20  16.98    None  None   None       |
|    all(noH): 2823   0      0.55    104.20  16.98    None  None   None       |
|    Sol.    : 438    0      5.61    84.42   40.15    None  None   None       |
|    Mac.    : 2385   0      0.55    104.20  12.73    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:     0.547 -  10.912: 1319   |   5:    52.373 -  62.739:   89        |
|      1:    10.912 -  21.277:  913   |   6:    62.739 -  73.104:   33        |
|      2:    21.277 -  31.643:  200   |   7:    73.104 -  83.469:    8        |
|      3:    31.643 -  42.008:  128   |   8:    83.469 -  93.835:    5        |
|      4:    42.008 -  52.373:  125   |   9:    93.835 - 104.200:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1078 r_free = 0.1588             target_work(ml) = 5.139         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1078 r_free = 0.1589             target_work(ml) = 5.139         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1078   r_free= 0.1589   ksol= 0.33   Bsol= 50.11   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.29,-1.76,-1.47,-0.00,-0.00,-0.00); trace/3= -1.84                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.138680                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9863 -  4.7052 0.99   1411  155 0.0952 0.1256      5.3528      5.5093|
|  2:  4.7052 -  3.7540 0.99   1361  150 0.0816 0.1091      5.4008      5.6166|
|  3:  3.7540 -  3.2851 0.99   1332  155 0.1017 0.1514      5.4458      5.8325|
|  4:  3.2851 -  2.9874 0.99   1330  146 0.1181 0.1548      5.4399      5.6016|
|  5:  2.9874 -  2.7747 0.99   1309  145 0.1262 0.1795      5.3053      5.5234|
|  6:  2.7747 -  2.6120 0.98   1306  145 0.1186 0.1896      5.2017      5.4396|
|  7:  2.6120 -  2.4818 0.99   1322  147 0.1193 0.1656      5.1366      5.3955|
|  8:  2.4818 -  2.3742 0.99   1292  144 0.1109 0.1716      5.0456      5.2728|
|  9:  2.3742 -  2.2831 0.98   1299  143 0.1140 0.1926      5.0245      5.3469|
| 10:  2.2831 -  2.2046 0.98   1275  140 0.1097 0.1787      4.9702      5.2426|
| 11:  2.2046 -  2.1359 0.98   1285  144 0.1111 0.1763      4.9409      5.2868|
| 12:  2.1359 -  2.0750 0.99   1276  139 0.1050 0.1643      4.8564      5.1064|
| 13:  2.0750 -  2.0205 0.97   1296  145 0.1129 0.1818         4.8      5.0932|
| 14:  2.0205 -  1.9713 0.42    536   61 0.1083 0.1775      4.7107      4.9153|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9863 -  4.7052  1411   155  0.94   8.74   0.98     0.95       6789.00|
|  2:  4.7052 -  3.7540  1361   150  0.95   7.83   1.01     1.00       8533.33|
|  3:  3.7540 -  3.2851  1332   155  0.94  11.03   1.02     1.02      10042.92|
|  4:  3.2851 -  2.9874  1330   146  0.92  13.87   1.01     0.99      10413.65|
|  5:  2.9874 -  2.7747  1309   145  0.90  16.02   0.99     0.96       8243.17|
|  6:  2.7747 -  2.6120  1306   145  0.90  16.14   0.98     0.96       7152.40|
|  7:  2.6120 -  2.4818  1322   147  0.91  15.15   0.98     0.95       5980.43|
|  8:  2.4818 -  2.3742  1292   144  0.91  15.44   0.99     0.96       5381.66|
|  9:  2.3742 -  2.2831  1299   143  0.90  15.76   0.99     0.95       5021.53|
| 10:  2.2831 -  2.2046  1275   140  0.90  15.95   0.98     0.95       4660.79|
| 11:  2.2046 -  2.1359  1285   144  0.89  16.82   0.99     0.95       4565.65|
| 12:  2.1359 -  2.0750  1276   139  0.92  15.02   0.98     0.96       3913.01|
| 13:  2.0750 -  2.0205  1296   145  0.89  17.03   0.99     0.98       3567.31|
| 14:  2.0205 -  1.9713   536    61  0.90  16.19   0.97     0.93       2915.74|
|alpha:            min =        0.93 max =            1.02 mean =         0.97|
|beta:             min =     2915.74 max =        10413.65 mean =      6405.13|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.95 mean =        14.21|
|phase err.(test): min =        0.00 max =           89.51 mean =        13.70|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1077   r_free= 0.1588   ksol= 0.32   Bsol= 51.65   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.03,-1.53,-1.24,-0.00,-0.00,-0.00); trace/3= -1.60                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.138550                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1077   r_free= 0.1588   ksol= 0.32   Bsol= 51.65   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.03,-1.53,-1.24,-0.00,-0.00,-0.00); trace/3= -1.60                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.138550                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9863 -  4.7052 0.99   1411  155 0.0953 0.1254      5.3523      5.5103|
|  2:  4.7052 -  3.7540 0.99   1361  150 0.0818 0.1093      5.4026      5.6176|
|  3:  3.7540 -  3.2851 0.99   1332  155 0.1018 0.1515      5.4463      5.8329|
|  4:  3.2851 -  2.9874 0.99   1330  146 0.1180 0.1548      5.4394      5.6012|
|  5:  2.9874 -  2.7747 0.99   1309  145 0.1260 0.1795      5.3043      5.5223|
|  6:  2.7747 -  2.6120 0.98   1306  145 0.1185 0.1894      5.2009       5.439|
|  7:  2.6120 -  2.4818 0.99   1322  147 0.1193 0.1655      5.1363      5.3955|
|  8:  2.4818 -  2.3742 0.99   1292  144 0.1108 0.1715      5.0454       5.272|
|  9:  2.3742 -  2.2831 0.98   1299  143 0.1140 0.1928      5.0246      5.3475|
| 10:  2.2831 -  2.2046 0.98   1275  140 0.1097 0.1786      4.9701       5.242|
| 11:  2.2046 -  2.1359 0.98   1285  144 0.1111 0.1762      4.9407      5.2866|
| 12:  2.1359 -  2.0750 0.99   1276  139 0.1050 0.1642      4.8561      5.1063|
| 13:  2.0750 -  2.0205 0.97   1296  145 0.1129 0.1817      4.7996      5.0924|
| 14:  2.0205 -  1.9713 0.42    536   61 0.1083 0.1774      4.7105      4.9156|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9863 -  4.7052  1411   155  0.94   8.75   0.98     0.95       6790.77|
|  2:  4.7052 -  3.7540  1361   150  0.95   7.83   1.01     1.00       8549.20|
|  3:  3.7540 -  3.2851  1332   155  0.94  11.05   1.03     1.02      10061.91|
|  4:  3.2851 -  2.9874  1330   146  0.92  13.86   1.01     1.00      10406.36|
|  5:  2.9874 -  2.7747  1309   145  0.90  16.01   1.00     0.97       8230.95|
|  6:  2.7747 -  2.6120  1306   145  0.90  16.13   0.99     0.97       7139.93|
|  7:  2.6120 -  2.4818  1322   147  0.91  15.15   0.99     0.96       5973.43|
|  8:  2.4818 -  2.3742  1292   144  0.91  15.44   1.00     0.97       5378.25|
|  9:  2.3742 -  2.2831  1299   143  0.90  15.76   1.00     0.96       5020.64|
| 10:  2.2831 -  2.2046  1275   140  0.90  15.95   0.99     0.96       4659.18|
| 11:  2.2046 -  2.1359  1285   144  0.89  16.82   1.00     0.96       4562.42|
| 12:  2.1359 -  2.0750  1276   139  0.92  15.02   1.00     0.98       3908.86|
| 13:  2.0750 -  2.0205  1296   145  0.89  17.03   1.00     1.00       3564.16|
| 14:  2.0205 -  1.9713   536    61  0.90  16.19   0.98     0.94       2914.36|
|alpha:            min =        0.94 max =            1.02 mean =         0.97|
|beta:             min =     2914.36 max =        10406.36 mean =      6403.79|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.96 mean =        14.21|
|phase err.(test): min =        0.00 max =           89.59 mean =        13.70|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.922)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.53    104.18  16.96    None  None   None       |
|    all(noH): 2823   0      0.53    104.18  16.96    None  None   None       |
|    Sol.    : 438    0      5.59    84.40   40.13    None  None   None       |
|    Mac.    : 2385   0      0.53    104.18  12.71    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:     0.529 -  10.894: 1319   |   5:    52.356 -  62.721:   89        |
|      1:    10.894 -  21.260:  913   |   6:    62.721 -  73.086:   33        |
|      2:    21.260 -  31.625:  200   |   7:    73.086 -  83.452:    8        |
|      3:    31.625 -  41.990:  128   |   8:    83.452 -  93.817:    5        |
|      4:    41.990 -  52.356:  125   |   9:    93.817 - 104.183:    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)= 304         
Filter by distance & map next to the model:
   mapped sites are within: 0.555 - 5.690
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 299 from: 304
   mapped sites are within: 0.702 - 5.690

peak=    6.004 closest distance to " NH2 ARG A  56 " =    2.265
peak=    5.686 closest distance to " CG  PRO A  54 " =    1.242
peak=    5.516 closest distance to " CB  GLN A 223 " =    1.435
peak=    5.220 closest distance to " CB  SER A  63 " =    1.193
peak=    5.051 closest distance to " CB  ARG A 275 " =    0.883
peak=    4.929 closest distance to " CG  PRO A 213 " =    1.214
peak=    4.900 closest distance to " O   HOH Z 126 " =    1.841
peak=    4.813 closest distance to " O   HOH Z 298 " =    1.920
peak=    4.793 closest distance to " CA  TYR A  30 " =    0.933
peak=    4.766 closest distance to " O   HOH Z 232 " =    2.309
peak=    4.746 closest distance to " OD1 ASN A  69 " =    2.523
peak=    4.670 closest distance to " CG  PRO A  90 " =    1.093
peak=    4.663 closest distance to " CB  GLN A 183 " =    1.322
peak=    4.644 closest distance to " CB  TYR A 169 " =    0.833
peak=    4.636 closest distance to " CB  PRO A  54 " =    0.872
peak=    4.592 closest distance to " O   HOH Z  78 " =    1.756
peak=    4.588 closest distance to " C   PRO A 198 " =    1.490
peak=    4.534 closest distance to " O   HOH Z 193 " =    1.877
peak=    4.520 closest distance to " CB  GLU A 128 " =    1.144
peak=    4.481 closest distance to " NE2 GLN A  11 " =    1.045
peak=    4.419 closest distance to " CB  GLU A 152 " =    1.165
peak=    4.382 closest distance to " O   HOH Z 142 " =    1.611
peak=    4.377 closest distance to " CG  PRO A 198 " =    1.207
peak=    4.363 closest distance to " O   HOH Z  15 " =    2.104
peak=    4.316 closest distance to " O   HOH Z 403 " =    1.731
peak=    4.290 closest distance to " O   HOH Z 234 " =    3.728
peak=    4.271 closest distance to " CB  LEU A 228 " =    1.137
peak=    4.254 closest distance to " O   HOH Z 369 " =    2.055
peak=    4.248 closest distance to " CB  GLU A 277 " =    3.575
peak=    4.234 closest distance to " O   HOH Z  40 " =    1.771
peak=    4.233 closest distance to " O   HOH Z 236 " =    1.939
peak=    4.225 closest distance to " CA  ALA A  21 " =    1.275
peak=    4.188 closest distance to " OD2 ASP A 286 " =    2.832
peak=    4.187 closest distance to " CB  SER A   3 " =    1.328
peak=    4.163 closest distance to " O   HOH Z 261 " =    2.001
peak=    4.162 closest distance to " NZ  LYS A 117 " =    3.305
peak=    4.123 closest distance to " O   HOH Z 352 " =    1.902
peak=    4.117 closest distance to " CA  THR A 221 " =    0.948
peak=    4.113 closest distance to " O   HOH Z  97 " =    1.942
peak=    4.102 closest distance to " CB  ASN A 148 " =    1.456
peak=    4.094 closest distance to " O   HOH Z 316 " =    2.997
peak=    4.087 closest distance to " CB  TRP A 179 " =    1.337
peak=    4.073 closest distance to " CB  ARG A  79 " =    1.389
peak=    4.034 closest distance to " CG  PRO A 243 " =    1.149
peak=    4.019 closest distance to " O   HOH Z 427 " =    2.899
peak=    4.014 closest distance to " CG1 ILE A  33 " =    1.282
peak=    4.008 closest distance to " O   HOH Z 426 " =    1.535
peak=    4.000 closest distance to " CG  PRO A 280 " =    0.778
peak=    3.986 closest distance to " O   HOH Z 108 " =    2.431
peak=    3.984 closest distance to " O   HOH Z 272 " =    1.840
peak=    3.958 closest distance to " O   MET A 105 " =    1.855
peak=    3.951 closest distance to " O   HOH Z 368 " =    2.053
peak=    3.947 closest distance to " OG BSER A 164 " =    2.355
peak=    3.932 closest distance to " CG2 THR A 221 " =    1.116
peak=    3.930 closest distance to " CB  VAL A 202 " =    1.552
peak=    3.926 closest distance to " CB  ARG A 190 " =    1.707
peak=    3.911 closest distance to " O   HOH Z 180 " =    2.272
peak=    3.897 closest distance to " CG  ARG A  66 " =    2.545
peak=    3.896 closest distance to " ND2 ASN A 187 " =    1.453
peak=    3.884 closest distance to " O   HOH Z 132 " =    2.646
peak=    3.880 closest distance to " O   HOH Z 284 " =    2.996
peak=    3.867 closest distance to " O   HOH Z 346 " =    1.683
peak=    3.866 closest distance to " NH2 ARG A 156 " =    1.169
peak=    3.857 closest distance to " O   HOH Z 158 " =    2.965
peak=    3.848 closest distance to " CB  VAL A 265 " =    1.196
peak=    3.846 closest distance to " O   HOH Z 134 " =    1.364
peak=    3.841 closest distance to " O   HOH Z  44 " =    1.925
peak=    3.835 closest distance to " NH2BARG A 145 " =    2.203
peak=    3.824 closest distance to " O   HOH Z 133 " =    2.401
peak=    3.821 closest distance to " CB  SER A 141 " =    1.018
peak=    3.818 closest distance to " O   HOH Z 371 " =    3.356
peak=    3.815 closest distance to " OD2 ASP A 298 " =    3.956
peak=    3.802 closest distance to " O   HOH Z  68 " =    1.748
peak=    3.800 closest distance to " O   HOH Z  19 " =    2.296
peak=    3.796 closest distance to " CG2 ILE A 120 " =    1.079
peak=    3.796 closest distance to " CD1 LEU A 300 " =    1.203
peak=    3.795 closest distance to " CA  ASN A 176 " =    1.257
peak=    3.790 closest distance to " O   HOH Z 214 " =    2.128
peak=    3.774 closest distance to " O   HOH Z 411 " =    3.773
peak=    3.769 closest distance to " O   HOH Z  54 " =    1.744
peak=    3.768 closest distance to " O   HOH Z 389 " =    1.923
peak=    3.766 closest distance to " CA  ARG A  36 " =    1.102
peak=    3.760 closest distance to " O   HOH Z  20 " =    1.570
peak=    3.747 closest distance to " O   HOH Z 345 " =    3.231
peak=    3.738 closest distance to " ND1 HIS A  81 " =    1.560
peak=    3.732 closest distance to " O   HOH Z 245 " =    1.282
peak=    3.730 closest distance to " CE  LYS A  76 " =    0.844
peak=    3.729 closest distance to " CB  ASP A 140 " =    0.947
peak=    3.724 closest distance to " CA  MET A  40 " =    1.096
peak=    3.722 closest distance to " CD2 LEU A 297 " =    0.969
peak=    3.709 closest distance to " ND2 ASN A 110 " =    1.693
peak=    3.699 closest distance to " O   HOH Z 279 " =    2.203
peak=    3.685 closest distance to " CA  ASN A 215 " =    1.204
peak=    3.682 closest distance to " O   HOH Z 135 " =    1.724
peak=    3.680 closest distance to " CZ  PHE A 218 " =    1.054
peak=    3.679 closest distance to " O   HOH Z 344 " =    3.146
peak=    3.677 closest distance to " CA  ASP A 140 " =    1.136
peak=    3.674 closest distance to " O   HOH Z 374 " =    2.636
peak=    3.674 closest distance to " O   HOH Z   6 " =    2.205
peak=    3.672 closest distance to " CD  ARG A 269 " =    0.925
peak=    3.668 closest distance to " NH1AARG A 145 " =    1.135
peak=    3.658 closest distance to " CG1BVAL A  72 " =    1.627
peak=    3.651 closest distance to " O   HOH Z 147 " =    1.758
peak=    3.645 closest distance to " O   SER A  87 " =    2.251
peak=    3.639 closest distance to " O   HOH Z 214 " =    2.337
peak=    3.635 closest distance to " O   HOH Z  43 " =    1.971
peak=    3.634 closest distance to " CB  TYR A 169 " =    0.813
peak=    3.626 closest distance to " CD  ARG A 159 " =    0.793
peak=    3.614 closest distance to " O   HOH Z  21 " =    1.730
peak=    3.614 closest distance to " CG2 VAL A 257 " =    0.890
peak=    3.614 closest distance to " O   HOH Z 193 " =    2.158
peak=    3.613 closest distance to " O   HOH Z  59 " =    2.259
peak=    3.611 closest distance to " O   HOH Z 209 " =    2.312
peak=    3.604 closest distance to " CB  TRP A 266 " =    0.948
peak=    3.602 closest distance to " CB  ALA A 291 " =    1.386
peak=    3.579 closest distance to " O   HOH Z 128 " =    2.106
peak=    3.570 closest distance to " O   HOH Z  61 " =    1.572
peak=    3.569 closest distance to " CA  ARG A 195 " =    1.211
peak=    3.560 closest distance to " O   HOH Z  88 " =    3.472
peak=    3.558 closest distance to " O   HOH Z 425 " =    1.995
peak=    3.557 closest distance to " O   HOH Z 368 " =    3.677
peak=    3.555 closest distance to " O   HOH Z 250 " =    1.413
peak=    3.553 closest distance to " O   HOH Z 411 " =    1.774
peak=    3.551 closest distance to " O   HOH Z 197 " =    2.945
peak=    3.547 closest distance to " CA  ALA A  51 " =    0.949
peak=    3.544 closest distance to " O   HOH Z 189 " =    1.962
peak=    3.543 closest distance to " O   HOH Z 423 " =    1.958
peak=    3.541 closest distance to " O   HOH Z  10 " =    1.800
peak=    3.530 closest distance to " CB  ARG A 139 " =    0.844
peak=    3.527 closest distance to " O   HOH Z 406 " =    1.629
peak=    3.523 closest distance to " O   HOH Z 185 " =    1.728
peak=    3.515 closest distance to " O   HOH Z 295 " =    1.451
peak=    3.506 closest distance to " O   HOH Z 247 " =    1.288
peak=    3.504 closest distance to " CD BLYS A 290 " =    1.071
peak=    3.503 closest distance to " CA  ALA A 291 " =    0.875
peak=    3.497 closest distance to " CD  GLU A 152 " =    0.798
peak=    3.492 closest distance to " CD2 LEU A 255 " =    1.284
peak=    3.486 closest distance to " O   HOH Z 368 " =    2.565
peak=    3.478 closest distance to " O   HOH Z  97 " =    2.668
peak=    3.478 closest distance to " CD  LYS A 119 " =    1.245
peak=    3.476 closest distance to " O   HOH Z 133 " =    1.587
peak=    3.476 closest distance to " O   HOH Z  61 " =    1.551
peak=    3.470 closest distance to " CB  SER A 212 " =    1.050
peak=    3.469 closest distance to " CD2 TRP A 179 " =    1.402
peak=    3.468 closest distance to " O   HOH Z 183 " =    1.446
peak=    3.466 closest distance to " O   HOH Z 128 " =    2.130
peak=    3.465 closest distance to " O   HOH Z  54 " =    2.297
peak=    3.463 closest distance to " CG  GLN A  58 " =    2.565
peak=    3.459 closest distance to " O   HOH Z   1 " =    2.127
peak=    3.447 closest distance to " OG  SER A  22 " =    2.744
peak=    3.447 closest distance to " O   HOH Z 303 " =    1.995
peak=    3.446 closest distance to " O   THR A 251 " =    1.172
peak=    3.446 closest distance to " CG2BVAL A  41 " =    0.786
peak=    3.444 closest distance to " O   HOH Z 337 " =    3.754
peak=    3.436 closest distance to " O   HOH Z  49 " =    2.195
peak=    3.426 closest distance to " O   HOH Z 402 " =    1.444
peak=    3.421 closest distance to " CB  MET A  47 " =    0.993
peak=    3.410 closest distance to " O   HOH Z 286 " =    2.228
peak=    3.409 closest distance to " O   HOH Z 305 " =    3.699
peak=    3.408 closest distance to " CA  ALA A 248 " =    1.188
peak=    3.404 closest distance to " O   TRP A 274 " =    1.917
peak=    3.399 closest distance to " CD  LYS A 166 " =    1.334
peak=    3.398 closest distance to " CG2 ILE A  20 " =    1.339
peak=    3.397 closest distance to " CG2 VAL A  78 " =    0.913
peak=    3.391 closest distance to " CA  LYS A 117 " =    1.193
peak=    3.388 closest distance to " CB  SER A 216 " =    0.867
peak=    3.387 closest distance to " O   HOH Z 171 " =    2.408
peak=    3.379 closest distance to " O   HOH Z 357 " =    1.988
peak=    3.379 closest distance to " O   GLY A  57 " =    2.600
peak=    3.370 closest distance to " O   HOH Z  63 " =    1.921
peak=    3.367 closest distance to " CA  ASP A 191 " =    0.792
peak=    3.366 closest distance to " O   HOH Z 281 " =    4.500
peak=    3.366 closest distance to " CB  GLN A  89 " =    1.226
peak=    3.363 closest distance to " OG  SER A  62 " =    2.962
peak=    3.363 closest distance to " O   HOH Z 423 " =    3.300
peak=    3.361 closest distance to " CB  ASN A  39 " =    0.881
peak=    3.359 closest distance to " CA  ALA A 160 " =    0.861
peak=    3.353 closest distance to " CD1 ILE A 106 " =    0.848
peak=    3.352 closest distance to " O   HOH Z 391 " =    2.987
peak=    3.341 closest distance to " ND1 HIS A  86 " =    1.719
peak=    3.341 closest distance to " O   HOH Z 403 " =    1.301
peak=    3.339 closest distance to " O   HOH Z 227 " =    1.680
peak=    3.336 closest distance to " CB  MET A  40 " =    0.956
peak=    3.330 closest distance to " CB  PHE A  16 " =    1.008
peak=    3.329 closest distance to " CA  THR A 264 " =    0.853
peak=    3.328 closest distance to " O   HOH Z  80 " =    1.536
peak=    3.322 closest distance to " O   HOH Z 102 " =    1.253
peak=    3.316 closest distance to " O   HOH Z 173 " =    2.004
peak=    3.316 closest distance to " O   HOH Z 383 " =    2.033
peak=    3.311 closest distance to " O   HOH Z 163 " =    1.439
peak=    3.309 closest distance to " CE1 TYR A 186 " =    1.249
peak=    3.307 closest distance to " CB  ALA A 242 " =    1.003
peak=    3.305 closest distance to " C   SER A  32 " =    1.063
peak=    3.302 closest distance to " O   HOH Z 427 " =    3.104
peak=    3.301 closest distance to " CG1 VAL A 202 " =    2.094
peak=    3.300 closest distance to " O   HOH Z 291 " =    1.517
peak=    3.299 closest distance to " O   ALA A 158 " =    1.219
peak=    3.298 closest distance to " O   HOH Z  66 " =    2.114
peak=    3.297 closest distance to " O   SER A  26 " =    1.686
peak=    3.296 closest distance to " N   ASN A  39 " =    1.395
peak=    3.293 closest distance to " O   HOH Z 341 " =    1.759
peak=    3.291 closest distance to " O   HOH Z  68 " =    1.945
peak=    3.287 closest distance to " CA  GLY A 267 " =    1.105
peak=    3.285 closest distance to " O   HOH Z 250 " =    1.616
peak=    3.281 closest distance to " CG  GLU A 277 " =    2.103
peak=    3.279 closest distance to " CA  MET A 105 " =    1.063
peak=    3.273 closest distance to " CG  LYS A  76 " =    1.019
peak=    3.272 closest distance to " CB  LEU A 255 " =    0.723
peak=    3.268 closest distance to " CG1 ILE A 151 " =    0.950
peak=    3.267 closest distance to " CA  ALA A 158 " =    1.083
peak=    3.267 closest distance to " C   GLY A  80 " =    1.108
peak=    3.266 closest distance to " CG2 VAL A 197 " =    1.153
peak=    3.265 closest distance to " CD1 LEU A  96 " =    0.719
peak=    3.265 closest distance to " O   HOH Z  35 " =    2.539
peak=    3.265 closest distance to " O   ALA A 165 " =    1.393
peak=    3.264 closest distance to " CB  TYR A 116 " =    0.880
peak=    3.259 closest distance to " O   HOH Z 353 " =    2.771
peak=    3.258 closest distance to " CA  VAL A  41 " =    0.886
peak=    3.257 closest distance to " NE2 HIS A 115 " =    1.081
peak=    3.253 closest distance to " N   ARG A 156 " =    1.345
peak=    3.253 closest distance to " O   HOH Z 261 " =    2.078
peak=    3.252 closest distance to " O   HOH Z 365 " =    3.023
peak=    3.250 closest distance to " O   HOH Z 425 " =    1.229
peak=    3.249 closest distance to " CB  ILE A 120 " =    1.370
peak=    3.247 closest distance to " CB  ALA A  71 " =    1.264
peak=    3.245 closest distance to " O   HOH Z 126 " =    1.575
peak=    3.244 closest distance to " CG1 VAL A 153 " =    0.959
peak=    3.236 closest distance to " N   ALA A 154 " =    1.074
peak=    3.234 closest distance to " CB  SER A  62 " =    0.737
peak=    3.229 closest distance to " CA  ALA A  84 " =    1.383
peak=    3.229 closest distance to " OG  SER A  97 " =    3.512
peak=    3.214 closest distance to " O   THR A 220 " =    1.315
peak=    3.212 closest distance to " O   HOH Z 148 " =    3.198
peak=    3.212 closest distance to " NZ ALYS A 290 " =    1.182
peak=    3.209 closest distance to " O   HOH Z 416 " =    2.865
peak=    3.208 closest distance to " CD2 HIS A  81 " =    1.122
peak=    3.207 closest distance to " O   HOH Z  89 " =    2.153
peak=    3.207 closest distance to " CA  ILE A  33 " =    1.513
peak=    3.207 closest distance to " OD1 ASP A 231 " =    1.901
peak=    3.205 closest distance to " CA  VAL A 126 " =    1.283
peak=    3.204 closest distance to " O   GLN A 278 " =    1.390
peak=    3.203 closest distance to " O   HOH Z 234 " =    1.766
peak=    3.202 closest distance to " NH2 ARG A 219 " =    1.864
peak=    3.200 closest distance to " CB  LEU A 143 " =    1.091
peak=    3.197 closest distance to " CA  ASP A 162 " =    1.179
peak=    3.195 closest distance to " O   HOH Z 417 " =    2.949
peak=    3.195 closest distance to " O   ALA A   1 " =    1.498
peak=    3.192 closest distance to " O   HOH Z 417 " =    2.083
peak=    3.191 closest distance to " O   HOH Z 211 " =    2.785
peak=    3.190 closest distance to " CZ2 TRP A 179 " =    1.648
peak=    3.189 closest distance to " O   HOH Z 409 " =    3.255
peak=    3.187 closest distance to " O   HOH Z 313 " =    1.675
peak=    3.187 closest distance to " CG AARG A 275 " =    1.036
peak=    3.187 closest distance to " O   HOH Z 273 " =    2.802
peak=    3.182 closest distance to " O   HOH Z 267 " =    2.065
peak=    3.179 closest distance to " ND2 ASN A 209 " =    1.625
peak=    3.175 closest distance to " O   HOH Z 116 " =    1.806
peak=    3.172 closest distance to " O   HOH Z 193 " =    1.571
peak=    3.169 closest distance to " O   HOH Z 421 " =    1.748
peak=    3.168 closest distance to " O   HOH Z 130 " =    2.313
peak=    3.168 closest distance to " CB  GLN A 103 " =    0.874
peak=    3.161 closest distance to " CB  ALA A 248 " =    0.903
peak=    3.159 closest distance to " CA  LEU A  83 " =    1.400
peak=    3.156 closest distance to " CB  THR A 157 " =    1.016
peak=    3.145 closest distance to " CG2 VAL A 202 " =    1.104
peak=    3.137 closest distance to " CB  ALA A   9 " =    1.556
peak=    3.131 closest distance to " O   HOH Z 422 " =    2.706
peak=    3.124 closest distance to " CD1 LEU A 222 " =    0.702
peak=    3.122 closest distance to " O   HOH Z 271 " =    2.369
peak=    3.120 closest distance to " C   TYR A 214 " =    1.391
peak=    3.117 closest distance to " O   HOH Z 435 " =    1.868
peak=    3.116 closest distance to " CG2 VAL A 296 " =    0.940
peak=    3.115 closest distance to " CB  HIS A 108 " =    0.844
peak=    3.115 closest distance to " NZ  LYS A 166 " =    3.070
peak=    3.114 closest distance to " NZ  LYS A  76 " =    1.280
peak=    3.111 closest distance to " O   HOH Z 163 " =    1.622
peak=    3.107 closest distance to " O   HOH Z  20 " =    2.216
peak=    3.102 closest distance to " O   HOH Z 329 " =    3.699
peak=    3.101 closest distance to " CB  TYR A  30 " =    1.423
peak=    3.100 closest distance to " O   HOH Z 368 " =    2.597
peak=    3.100 closest distance to " N   ASN A 127 " =    1.275
peak=    3.100 closest distance to " CB  SER A 273 " =    0.807
peak=    3.097 closest distance to " O   HOH Z 334 " =    1.495
peak=    3.097 closest distance to " O   HOH Z 129 " =    3.584
peak=    3.092 closest distance to " CD  GLU A 236 " =    1.029
peak=    3.086 closest distance to " O   HOH Z 128 " =    1.724
peak=    3.081 closest distance to " O   HOH Z 236 " =    1.635
peak=    3.072 closest distance to " CA  TYR A 116 " =    1.412
peak=    3.071 closest distance to " N   VAL A 126 " =    1.368
peak=    3.068 closest distance to " CA  ALA A 233 " =    1.178
peak=    3.067 closest distance to " CD1AILE A 234 " =    0.963
peak=    3.059 closest distance to " O   HOH Z 207 " =    2.044
peak=    3.054 closest distance to " O   HOH Z 430 " =    5.690
peak=    3.053 closest distance to " O   HOH Z 359 " =    1.372
peak=    3.050 closest distance to " CB  ASN A 215 " =    1.153
peak=    3.032 closest distance to " O   HOH Z 299 " =    4.526
peak=    3.032 closest distance to " O   HOH Z 336 " =    1.742
peak=    3.027 closest distance to " O   HOH Z 387 " =    2.877
peak=    3.023 closest distance to " NH2AARG A 190 " =    1.420

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 206         
Filter by distance & map next to the model:
   mapped sites are within: 0.879 - 5.654
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 205 from: 206
   mapped sites are within: 0.879 - 5.654

peak=   -4.775 closest distance to " O   HOH Z 266 " =    4.469
peak=   -4.407 closest distance to " CD  ARG A 156 " =    2.016
peak=   -4.370 closest distance to " O   HOH Z 377 " =    2.001
peak=   -4.251 closest distance to " CB  ALA A 161 " =    2.627
peak=   -4.235 closest distance to " CB  PRO A 243 " =    2.656
peak=   -4.204 closest distance to " O   HOH Z 198 " =    2.184
peak=   -4.180 closest distance to " O   HOH Z 372 " =    2.381
peak=   -4.160 closest distance to " O   PRO A 163 " =    2.109
peak=   -4.128 closest distance to " O   VAL A  67 " =    2.798
peak=   -4.117 closest distance to " C   HIS A 108 " =    1.066
peak=   -4.096 closest distance to " O   HOH Z 231 " =    2.264
peak=   -4.083 closest distance to " O   HOH Z  10 " =    1.551
peak=   -4.057 closest distance to " SG  CYS A 254 " =    3.398
peak=   -4.036 closest distance to " N   ALA A  43 " =    2.633
peak=   -4.026 closest distance to " CE2 TYR A  30 " =    2.752
peak=   -4.004 closest distance to " O   HOH Z 118 " =    3.207
peak=   -3.993 closest distance to " OE1 GLN A 223 " =    2.035
peak=   -3.981 closest distance to " OXT GLY A 302 " =    2.846
peak=   -3.960 closest distance to " ND2 ASN A  45 " =    1.002
peak=   -3.940 closest distance to " O   HOH Z 353 " =    2.204
peak=   -3.932 closest distance to " OG  SER A  97 " =    2.155
peak=   -3.923 closest distance to " O   HOH Z 292 " =    4.482
peak=   -3.908 closest distance to " CG1 VAL A 250 " =    2.647
peak=   -3.905 closest distance to " O   HOH Z  13 " =    1.679
peak=   -3.900 closest distance to " O   HOH Z  52 " =    1.491
peak=   -3.885 closest distance to " O   HOH Z  43 " =    1.540
peak=   -3.879 closest distance to " OG BSER A 134 " =    1.191
peak=   -3.871 closest distance to " O   HOH Z 196 " =    1.997
peak=   -3.845 closest distance to " CD1 LEU A 101 " =    2.452
peak=   -3.843 closest distance to " CZ  PHE A  59 " =    1.721
peak=   -3.840 closest distance to " CD1 PHE A  59 " =    1.854
peak=   -3.829 closest distance to " O   HOH Z 407 " =    3.191
peak=   -3.825 closest distance to " CG  ASP A 231 " =    0.879
peak=   -3.809 closest distance to " O   HOH Z 126 " =    1.913
peak=   -3.787 closest distance to " N   SER A 212 " =    1.987
peak=   -3.762 closest distance to " CB  TYR A  15 " =    2.245
peak=   -3.742 closest distance to " CG1 VAL A 112 " =    2.818
peak=   -3.739 closest distance to " O   PRO A 198 " =    1.298
peak=   -3.721 closest distance to " CD1 LEU A 228 " =    2.280
peak=   -3.702 closest distance to " CZ3 TRP A 179 " =    1.240
peak=   -3.697 closest distance to " CD  ARG A 139 " =    1.619
peak=   -3.693 closest distance to " CA  ASP A 298 " =    1.041
peak=   -3.679 closest distance to " OG  SER A  62 " =    1.672
peak=   -3.675 closest distance to " O   HOH Z  11 " =    2.087
peak=   -3.665 closest distance to " O   HOH Z 389 " =    1.783
peak=   -3.658 closest distance to " N   GLN A  58 " =    1.582
peak=   -3.653 closest distance to " O   HOH Z 165 " =    2.004
peak=   -3.643 closest distance to " N   ALA A 248 " =    1.711
peak=   -3.641 closest distance to " CB  ALA A 291 " =    2.361
peak=   -3.629 closest distance to " CG  ARG A  66 " =    2.390
peak=   -3.627 closest distance to " ND2 ASN A  45 " =    1.511
peak=   -3.623 closest distance to " CA  GLY A 203 " =    2.190
peak=   -3.604 closest distance to " NH1 ARG A 195 " =    2.615
peak=   -3.603 closest distance to " OD1 ASN A 148 " =    1.619
peak=   -3.598 closest distance to " NH2AARG A 275 " =    5.364
peak=   -3.595 closest distance to " O   HOH Z 311 " =    3.652
peak=   -3.595 closest distance to " O   HOH Z 290 " =    1.209
peak=   -3.580 closest distance to " O   HOH Z 185 " =    2.315
peak=   -3.578 closest distance to " CD  LYS A 289 " =    2.465
peak=   -3.577 closest distance to " OD2 ASP A 171 " =    1.765
peak=   -3.574 closest distance to " CB  ASP A 132 " =    2.347
peak=   -3.565 closest distance to " O   HOH Z 394 " =    1.579
peak=   -3.557 closest distance to " CE  MET A 105 " =    2.149
peak=   -3.555 closest distance to " O   HOH Z 361 " =    3.387
peak=   -3.550 closest distance to " C   ALA A 158 " =    1.226
peak=   -3.534 closest distance to " CG2 ILE A 263 " =    2.321
peak=   -3.522 closest distance to " O   HOH Z  38 " =    1.530
peak=   -3.520 closest distance to " OG BSER A 134 " =    1.764
peak=   -3.509 closest distance to " NH2 ARG A  66 " =    1.909
peak=   -3.505 closest distance to " CD2 LEU A 300 " =    2.866
peak=   -3.501 closest distance to " O   HOH Z 283 " =    2.194
peak=   -3.491 closest distance to " N   THR A 235 " =    1.362
peak=   -3.486 closest distance to " CG  PHE A 283 " =    2.679
peak=   -3.484 closest distance to " O   HOH Z 166 " =    1.508
peak=   -3.483 closest distance to " CB  PHE A 192 " =    2.116
peak=   -3.483 closest distance to " CG  GLU A  53 " =    1.465
peak=   -3.479 closest distance to " NE2 GLN A  88 " =    1.897
peak=   -3.478 closest distance to " OG BSER A 210 " =    2.104
peak=   -3.471 closest distance to " OD1 ASN A 187 " =    1.605
peak=   -3.466 closest distance to " CE2 PHE A 218 " =    2.459
peak=   -3.460 closest distance to " CZ  TYR A 169 " =    1.791
peak=   -3.454 closest distance to " O   HOH Z 234 " =    4.135
peak=   -3.454 closest distance to " O   HOH Z  19 " =    2.215
peak=   -3.450 closest distance to " O   LEU A 167 " =    1.485
peak=   -3.442 closest distance to " O   HOH Z 166 " =    1.737
peak=   -3.438 closest distance to " CD  GLN A  58 " =    1.157
peak=   -3.433 closest distance to " CB  ASN A  39 " =    2.256
peak=   -3.432 closest distance to " O   HOH Z 102 " =    1.618
peak=   -3.428 closest distance to " CD  GLN A 223 " =    1.355
peak=   -3.428 closest distance to " O   HOH Z  98 " =    2.222
peak=   -3.426 closest distance to " CB  SER A 245 " =    2.384
peak=   -3.424 closest distance to " O   VAL A 125 " =    2.293
peak=   -3.423 closest distance to " ND2 ASN A 187 " =    1.611
peak=   -3.419 closest distance to " OD1 ASP A 191 " =    1.596
peak=   -3.409 closest distance to " O   HOH Z 252 " =    3.753
peak=   -3.398 closest distance to " C   ASN A 285 " =    2.477
peak=   -3.391 closest distance to " O   HOH Z 351 " =    1.503
peak=   -3.390 closest distance to " CB  PHE A 208 " =    2.244
peak=   -3.388 closest distance to " C   LEU A 143 " =    1.136
peak=   -3.387 closest distance to " O   HOH Z  93 " =    1.690
peak=   -3.387 closest distance to " O   HOH Z 393 " =    1.480
peak=   -3.387 closest distance to " N   ALA A   9 " =    1.604
peak=   -3.384 closest distance to " O   HOH Z 243 " =    2.068
peak=   -3.383 closest distance to " CE  MET A  93 " =    1.249
peak=   -3.381 closest distance to " OE2 GLU A   2 " =    1.791
peak=   -3.379 closest distance to " OG  SER A  26 " =    1.301
peak=   -3.375 closest distance to " O   SER A 135 " =    1.572
peak=   -3.371 closest distance to " N   SER A 276 " =    1.375
peak=   -3.371 closest distance to " O   HOH Z 385 " =    1.968
peak=   -3.369 closest distance to " O   PRO A 198 " =    1.331
peak=   -3.364 closest distance to " O   GLY A 196 " =    1.012
peak=   -3.356 closest distance to " O   HOH Z 211 " =    1.639
peak=   -3.347 closest distance to " C   MET A 188 " =    1.597
peak=   -3.338 closest distance to " SG ACYS A 201 " =    2.064
peak=   -3.333 closest distance to " OG ASER A 134 " =    1.188
peak=   -3.333 closest distance to " CD  ARG A 195 " =    5.111
peak=   -3.332 closest distance to " O   MET A  40 " =    2.677
peak=   -3.330 closest distance to " OG1 THR A 178 " =    1.311
peak=   -3.326 closest distance to " CG2 VAL A 189 " =    2.173
peak=   -3.325 closest distance to " N   THR A 157 " =    1.590
peak=   -3.322 closest distance to " O   HOH Z 111 " =    2.295
peak=   -3.313 closest distance to " O   HOH Z 436 " =    1.468
peak=   -3.313 closest distance to " CB  ALA A 291 " =    2.232
peak=   -3.313 closest distance to " O   HOH Z 252 " =    4.191
peak=   -3.308 closest distance to " O   HOH Z  11 " =    1.834
peak=   -3.307 closest distance to " NH2 ARG A 159 " =    2.360
peak=   -3.303 closest distance to " NH2 ARG A  79 " =    1.982
peak=   -3.301 closest distance to " O   HOH Z 435 " =    2.701
peak=   -3.294 closest distance to " O   ALA A  34 " =    2.442
peak=   -3.284 closest distance to " NH2 ARG A  66 " =    5.338
peak=   -3.284 closest distance to " O   GLY A 211 " =    1.546
peak=   -3.282 closest distance to " O   HOH Z 417 " =    2.510
peak=   -3.282 closest distance to " O   ALA A 160 " =    1.458
peak=   -3.280 closest distance to " OD1 ASP A 171 " =    1.582
peak=   -3.280 closest distance to " CA  VAL A  67 " =    2.669
peak=   -3.278 closest distance to " CD  GLU A 236 " =    1.052
peak=   -3.277 closest distance to " N   ALA A 226 " =    2.047
peak=   -3.274 closest distance to " O   HOH Z 380 " =    4.949
peak=   -3.266 closest distance to " O   GLY A  80 " =    2.596
peak=   -3.264 closest distance to " O   HOH Z  71 " =    1.609
peak=   -3.262 closest distance to " O   HOH Z 198 " =    1.496
peak=   -3.261 closest distance to " C   SER A 206 " =    1.527
peak=   -3.257 closest distance to " CB  ALA A 248 " =    2.003
peak=   -3.256 closest distance to " CG1 VAL A 112 " =    2.576
peak=   -3.253 closest distance to " O   HOH Z  97 " =    1.558
peak=   -3.253 closest distance to " O   HOH Z 388 " =    2.048
peak=   -3.248 closest distance to " OH  TYR A 169 " =    1.042
peak=   -3.244 closest distance to " CD2 TYR A 293 " =    2.035
peak=   -3.240 closest distance to " O   HOH Z   6 " =    1.721
peak=   -3.235 closest distance to " CB  TRP A  85 " =    2.377
peak=   -3.234 closest distance to " O   GLY A 267 " =    2.441
peak=   -3.233 closest distance to " CB  PRO A 163 " =    2.570
peak=   -3.231 closest distance to " O   ASN A 187 " =    1.477
peak=   -3.229 closest distance to " OD2 ASP A 171 " =    2.285
peak=   -3.227 closest distance to " N   GLY A 133 " =    2.016
peak=   -3.225 closest distance to " OD2 ASP A 191 " =    1.636
peak=   -3.221 closest distance to " O   HOH Z 298 " =    1.267
peak=   -3.219 closest distance to " O   HOH Z 148 " =    3.502
peak=   -3.219 closest distance to " O   HOH Z 414 " =    1.559
peak=   -3.218 closest distance to " O   VAL A 189 " =    2.580
peak=   -3.211 closest distance to " O   PHE A 218 " =    1.581
peak=   -3.207 closest distance to " CB  ASP A 286 " =    2.001
peak=   -3.206 closest distance to " O   HOH Z 377 " =    1.531
peak=   -3.199 closest distance to " O   HOH Z  60 " =    2.466
peak=   -3.198 closest distance to " O   HOH Z  76 " =    1.922
peak=   -3.197 closest distance to " CG  TRP A 266 " =    1.788
peak=   -3.195 closest distance to " O   LYS A 117 " =    1.662
peak=   -3.194 closest distance to " O   HOH Z 324 " =    2.243
peak=   -3.185 closest distance to " O   HOH Z  90 " =    2.943
peak=   -3.179 closest distance to " O   GLY A  80 " =    2.556
peak=   -3.177 closest distance to " NE  ARG A  36 " =    1.923
peak=   -3.177 closest distance to " CE3 TRP A 274 " =    2.466
peak=   -3.167 closest distance to " O   HOH Z 396 " =    1.695
peak=   -3.160 closest distance to " CD2 TYR A 247 " =    2.444
peak=   -3.160 closest distance to " O   HOH Z 193 " =    1.589
peak=   -3.160 closest distance to " O   HOH Z 128 " =    2.545
peak=   -3.158 closest distance to " OE1 GLN A  88 " =    1.170
peak=   -3.158 closest distance to " O   HOH Z 387 " =    3.731
peak=   -3.155 closest distance to " O   HOH Z 213 " =    1.484
peak=   -3.152 closest distance to " OH  TYR A 247 " =    2.105
peak=   -3.146 closest distance to " CG  PRO A 163 " =    2.576
peak=   -3.143 closest distance to " CD1 LEU A 297 " =    2.547
peak=   -3.141 closest distance to " CA  GLY A 241 " =    3.160
peak=   -3.141 closest distance to " O   HOH Z 184 " =    1.802
peak=   -3.137 closest distance to " O   HOH Z 409 " =    4.772
peak=   -3.137 closest distance to " O   HOH Z 275 " =    1.561
peak=   -3.120 closest distance to " OG  SER A  87 " =    1.422
peak=   -3.114 closest distance to " OD2 ASP A  65 " =    1.706
peak=   -3.110 closest distance to " O   HOH Z 153 " =    2.563
peak=   -3.107 closest distance to " O   HOH Z 423 " =    2.397
peak=   -3.107 closest distance to " O   PRO A 198 " =    2.064
peak=   -3.104 closest distance to " CG  GLU A 277 " =    1.164
peak=   -3.099 closest distance to " CZ  PHE A 130 " =    1.020
peak=   -3.098 closest distance to " O   HOH Z  61 " =    1.643
peak=   -3.098 closest distance to " CB  ALA A  10 " =    2.167
peak=   -3.095 closest distance to " OD1 ASP A 200 " =    1.416
peak=   -3.095 closest distance to " O   HOH Z 191 " =    5.654
peak=   -3.093 closest distance to " O   HOH Z 111 " =    1.498
peak=   -3.090 closest distance to " CB  ALA A  43 " =    2.460
peak=   -3.086 closest distance to " O   HOH Z 411 " =    3.542
peak=   -3.059 closest distance to " CD1 PHE A  16 " =    2.643
peak=   -3.055 closest distance to " O   HOH Z  44 " =    3.768
peak=   -3.043 closest distance to " O   HOH Z 113 " =    2.310
peak=   -3.038 closest distance to " O   HOH Z 280 " =    2.525
peak=   -3.035 closest distance to " O   ASN A 301 " =    1.398

================= 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    :  0.3496 0.3456   6.097613e+00   6.093536e+00
   1_bss:  0.3372 0.3320   6.081520e+00   6.066274e+00
   1_xyz:  0.2146 0.2370   5.678945e+00   5.768622e+00
   1_adp:  0.1981 0.2451   5.631620e+00   5.794638e+00
   1_occ:  0.1975 0.2454   5.630286e+00   5.793917e+00
   2_bss:  0.1961 0.2431   5.627733e+00   5.789015e+00
   2_xyz:  0.1356 0.1750   5.290339e+00   5.494817e+00
   2_adp:  0.1235 0.1646   5.213453e+00   5.433020e+00
   2_occ:  0.1234 0.1644   5.213129e+00   5.432667e+00
   3_bss:  0.1235 0.1642   5.213460e+00   5.432599e+00
   3_xyz:  0.1131 0.1560   5.150872e+00   5.382997e+00
   3_adp:  0.1117 0.1554   5.143176e+00   5.378199e+00
   3_occ:  0.1117 0.1554   5.143275e+00   5.378592e+00
   4_bss:  0.1117 0.1554   5.143038e+00   5.378453e+00
   4_xyz:  0.1111 0.1550   5.139177e+00   5.375004e+00
   4_adp:  0.1100 0.1569   5.141442e+00   5.386141e+00
   4_occ:  0.1099 0.1569   5.141440e+00   5.386296e+00
   5_bss:  0.1099 0.1569   5.141505e+00   5.386342e+00
   5_xyz:  0.1082 0.1578   5.137238e+00   5.389706e+00
   5_adp:  0.1078 0.1588   5.138522e+00   5.394423e+00
   5_occ:  0.1078 0.1589   5.138680e+00   5.394774e+00
   5_bss:  0.1077 0.1588   5.138550e+00   5.394672e+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  50.000  -2.732   0.512   0.887   0.000   0.000   0.000
   1_xyz:  0.326  50.000  -2.732   0.512   0.887   0.000   0.000   0.000
   1_adp:  0.326  50.000  -2.732   0.512   0.887   0.000   0.000   0.000
   1_occ:  0.326  50.000  -2.732   0.512   0.887   0.000   0.000   0.000
   2_bss:  0.324  52.139  -2.892  -1.232  -1.138  -0.000  -0.000  -0.000
   2_xyz:  0.324  52.139  -2.892  -1.232  -1.138  -0.000  -0.000  -0.000
   2_adp:  0.324  52.139  -2.892  -1.232  -1.138  -0.000  -0.000  -0.000
   2_occ:  0.324  52.139  -2.892  -1.232  -1.138  -0.000  -0.000  -0.000
   3_bss:  0.326  50.114  -2.633  -1.755  -1.570  -0.000  -0.000  -0.000
   3_xyz:  0.326  50.114  -2.633  -1.755  -1.570  -0.000  -0.000  -0.000
   3_adp:  0.326  50.114  -2.633  -1.755  -1.570  -0.000  -0.000  -0.000
   3_occ:  0.326  50.114  -2.633  -1.755  -1.570  -0.000  -0.000  -0.000
   4_bss:  0.326  50.114  -2.525  -1.894  -1.634  -0.000  -0.000  -0.000
   4_xyz:  0.326  50.114  -2.525  -1.894  -1.634  -0.000  -0.000  -0.000
   4_adp:  0.326  50.114  -2.525  -1.894  -1.634  -0.000  -0.000  -0.000
   4_occ:  0.326  50.114  -2.525  -1.894  -1.634  -0.000  -0.000  -0.000
   5_bss:  0.326  50.114  -2.295  -1.756  -1.469  -0.000  -0.000  -0.000
   5_xyz:  0.326  50.114  -2.295  -1.756  -1.469  -0.000  -0.000  -0.000
   5_adp:  0.326  50.114  -2.295  -1.756  -1.469  -0.000  -0.000  -0.000
   5_occ:  0.326  50.114  -2.295  -1.756  -1.469  -0.000  -0.000  -0.000
   5_bss:  0.323  51.650  -2.028  -1.531  -1.243  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  37.169 0.6785  0.8609    34787.000
   1_bss:  35.726 0.6930  0.8675    31082.047
   1_xyz:  23.134 0.8321  0.9868    14500.433
   1_adp:  24.184 0.8204  0.9746    15417.481
   1_occ:  24.177 0.8204  0.9744    15380.564
   2_bss:  23.920 0.8230  0.9334    15134.109
   2_xyz:  16.538 0.8928  0.9817     7799.592
   2_adp:  15.142 0.9052  0.9844     6953.251
   2_occ:  15.136 0.9052  0.9842     6948.733
   3_bss:  15.133 0.9053  0.9762     6982.258
   3_xyz:  14.025 0.9146  0.9791     6263.065
   3_adp:  13.868 0.9161  0.9756     6231.096
   3_occ:  13.877 0.9160  0.9754     6236.293
   4_bss:  13.873 0.9160  0.9745     6236.140
   4_xyz:  13.781 0.9169  0.9746     6176.595
   4_adp:  13.998 0.9152  0.9689     6290.474
   4_occ:  14.003 0.9151  0.9688     6294.102
   5_bss:  14.004 0.9151  0.9750     6295.784
   5_xyz:  14.064 0.9147  0.9742     6347.861
   5_adp:  14.153 0.9139  0.9672     6400.492
   5_occ:  14.157 0.9139  0.9671     6405.907
   5_bss:  14.157 0.9139  0.9749     6404.570
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.113   1.6526e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.113   1.6526e-01
   1_xyz:   1.112  0.008  0.070 15.081  0.004  4.113   6.9269e-02
   1_adp:   1.112  0.008  0.070 15.081  0.004  4.113   6.9269e-02
   1_occ:   1.112  0.008  0.070 15.081  0.004  4.113   6.9269e-02
   2_bss:   1.112  0.008  0.070 15.081  0.004  4.113   6.9269e-02
   2_xyz:   1.085  0.008  0.075 14.568  0.004  4.125   6.5771e-02
   2_adp:   1.085  0.008  0.075 14.568  0.004  4.125   6.5771e-02
   2_occ:   1.085  0.008  0.075 14.568  0.004  4.125   6.5771e-02
   3_bss:   1.085  0.008  0.075 14.568  0.004  4.125   6.5771e-02
   3_xyz:   1.015  0.008  0.075 14.592  0.004  4.126   6.0439e-02
   3_adp:   1.015  0.008  0.075 14.592  0.004  4.126   6.0439e-02
   3_occ:   1.015  0.008  0.075 14.592  0.004  4.126   6.0439e-02
   4_bss:   1.015  0.008  0.075 14.592  0.004  4.126   6.0439e-02
   4_xyz:   0.967  0.007  0.073 14.313  0.004  4.117   5.5103e-02
   4_adp:   0.967  0.007  0.073 14.313  0.004  4.117   5.5103e-02
   4_occ:   0.967  0.007  0.073 14.313  0.004  4.117   5.5103e-02
   5_bss:   0.967  0.007  0.073 14.313  0.004  4.117   5.5103e-02
   5_xyz:   0.999  0.007  0.074 14.411  0.004  4.117   5.8245e-02
   5_adp:   0.999  0.007  0.074 14.411  0.004  4.117   5.8245e-02
   5_occ:   0.999  0.007  0.074 14.411  0.004  4.117   5.8245e-02
   5_bss:   0.999  0.007  0.074 14.411  0.004  4.117   5.8245e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.806   2.4094e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.806   2.4094e-01
   1_xyz:   6.803  0.051  0.314 87.003  0.019  2.244   7.3319e-02
   1_adp:   6.803  0.051  0.314 87.003  0.019  2.244   7.3319e-02
   1_occ:   6.803  0.051  0.314 87.003  0.019  2.244   7.3319e-02
   2_bss:   6.803  0.051  0.314 87.003  0.019  2.244   7.3319e-02
   2_xyz:   6.734  0.063  0.215 82.858  0.038  2.313   5.1761e-02
   2_adp:   6.734  0.063  0.215 82.858  0.038  2.313   5.1761e-02
   2_occ:   6.734  0.063  0.215 82.858  0.038  2.313   5.1761e-02
   3_bss:   6.734  0.063  0.215 82.858  0.038  2.313   5.1761e-02
   3_xyz:   7.143  0.044  0.238 83.284  0.036  2.342   4.4414e-02
   3_adp:   7.143  0.044  0.238 83.284  0.036  2.342   4.4414e-02
   3_occ:   7.143  0.044  0.238 83.284  0.036  2.342   4.4414e-02
   4_bss:   7.143  0.044  0.238 83.284  0.036  2.342   4.4414e-02
   4_xyz:   6.785  0.035  0.228 81.942  0.033  2.347   3.6296e-02
   4_adp:   6.785  0.035  0.228 81.942  0.033  2.347   3.6296e-02
   4_occ:   6.785  0.035  0.228 81.942  0.033  2.347   3.6296e-02
   5_bss:   6.785  0.035  0.228 81.942  0.033  2.347   3.6296e-02
   5_xyz:   7.002  0.037  0.237 82.876  0.033  2.332   3.9662e-02
   5_adp:   7.002  0.037  0.237 82.876  0.033  2.332   3.9662e-02
   5_occ:   7.002  0.037  0.237 82.876  0.033  2.332   3.9662e-02
   5_bss:   7.002  0.037  0.237 82.876  0.033  2.332   3.9662e-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:  63.24   0.00  16.78  57.03   0.00  12.94  63.24   7.06  37.71
   1_occ:  63.24   0.00  16.78  57.03   0.00  12.94  63.24   7.06  37.71
   2_bss:  63.24   0.00  16.78  57.03   0.00  12.94  63.24   7.06  37.71
   2_xyz:  63.24   0.00  16.78  57.03   0.00  12.94  63.24   7.06  37.71
   2_adp:  72.47   2.32  16.87  72.47   2.32  12.86  66.74   4.10  38.69
   2_occ:  72.47   2.32  16.87  72.47   2.32  12.86  66.74   4.10  38.69
   3_bss:  72.47   2.32  16.87  72.47   2.32  12.86  66.74   4.10  38.69
   3_xyz:  72.47   2.32  16.87  72.47   2.32  12.86  66.74   4.10  38.69
   3_adp:  74.48   2.32  16.67  74.48   2.32  12.73  66.77   3.38  38.12
   3_occ:  74.48   2.32  16.67  74.48   2.32  12.73  66.77   3.38  38.12
   4_bss:  74.48   2.32  16.67  74.48   2.32  12.73  66.77   3.38  38.12
   4_xyz:  74.48   2.32  16.67  74.48   2.32  12.73  66.77   3.38  38.12
   4_adp:  81.97   1.09  16.83  81.97   1.09  12.74  71.12   4.94  39.10
   4_occ:  81.97   1.09  16.83  81.97   1.09  12.74  71.12   4.94  39.10
   5_bss:  81.97   1.09  16.83  81.97   1.09  12.74  71.12   4.94  39.10
   5_xyz:  81.97   1.09  16.83  81.97   1.09  12.74  71.12   4.94  39.10
   5_adp: 104.20   0.55  16.98 104.20   0.55  12.73  84.42   5.61  40.15
   5_occ: 104.20   0.55  16.98 104.20   0.55  12.73  84.42   5.61  40.15
   5_bss: 104.18   0.53  16.96 104.18   0.53  12.71  84.40   5.59  40.13
------------------------------------------------------------------------
 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:    1.638    0.005    0.278
   1_adp:    1.638    0.005    0.278
   1_occ:    1.638    0.005    0.278
   2_bss:    1.638    0.005    0.278
   2_xyz:    0.889    0.019    0.418
   2_adp:    0.889    0.019    0.418
   2_occ:    0.889    0.019    0.418
   3_bss:    0.889    0.019    0.418
   3_xyz:    1.009    0.054    0.445
   3_adp:    1.009    0.054    0.445
   3_occ:    1.009    0.054    0.445
   4_bss:    1.009    0.054    0.445
   4_xyz:    1.111    0.026    0.458
   4_adp:    1.111    0.026    0.458
   4_occ:    1.111    0.026    0.458
   5_bss:    1.111    0.026    0.458
   5_xyz:    1.133    0.027    0.464
   5_adp:    1.133    0.027    0.464
   5_occ:    1.133    0.027    0.464
   5_bss:    1.133    0.027    0.464
------------------------------------------------------------------------

CPU time actual refinement: 333.20


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_805/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_805/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_805/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_805/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_805/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 333.07 
  Macro-tasks:
    bulk solvent and scale       = 40.87  
    individual site refinement   = 136.64 
    weights calculation          = 30.06  
    collect and process          = 6.76   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 214.43 
  Micro-tasks:
    mask                            = 1.13   
    f_calc                          = 107.36 
    alpha_beta                      = 8.40   
    target                          = 1.22   
    gradients_wrt_atomic_parameters = 111.18 
    fmodel                         = 6.73   
    r_factors                      = 0.14   
    phase_errors                   = 12.00  
    foms                           = 0.22   
    TOTAL for micro-tasks          = 248.38 
NUMBER OF MASK CALCS=  3
Time per interpreted Python bytecode instruction: 4.703 micro seconds
Total CPU time: 5.77 minutes
from_scatterers_fft:    645 calls, 106.88 s
gradients_fft:          590 calls,  99.41 s

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

# Date 2008-01-16 Time 05:42:27 PST -0800 (1200490947.71 s)
Start R-work = 0.3496, R-free = 0.3456 (no bulk solvent and anisotropic scale)
Final R-work = 0.1302, R-free = 0.1766 (no bulk solvent and anisotropic scale)

Start R-work = 0.3372, R-free = 0.3320
Final R-work = 0.1077, R-free = 0.1588