# Date 2008-01-16 Time 02:09:42 PST -0800 (1200478182.23 s)
#phil __OFF__

Command line arguments: "../718.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 30048
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 718

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.25, 48.1033, 85.5261, 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: (70.25, 48.1033, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0137 1.98142
Completeness in resolution range: 0.945917
Completeness with d_max=infinity: 0.943048

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0137
                             d_min =   1.9814

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.25, 48.1033, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0137 1.98142
Completeness in resolution range: 0.945917
Completeness with d_max=infinity: 0.943048

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0141 -  4.2398 [2178/2207]  1960   218  10.0%
  bin  2:  4.2398 -  3.3779 [2086/2109]  1876   210  10.1%
  bin  3:  3.3779 -  2.9546 [2062/2087]  1853   209  10.1%
  bin  4:  2.9546 -  2.6861 [2039/2055]  1842   197   9.7%
  bin  5:  2.6861 -  2.4945 [2024/2068]  1815   209  10.3%
  bin  6:  2.4945 -  2.3480 [2027/2055]  1837   190   9.4%
  bin  7:  2.3480 -  2.2308 [1997/2033]  1789   208  10.4%
  bin  8:  2.2308 -  2.1340 [1986/2028]  1792   194   9.8%
  bin  9:  2.1340 -  2.0521 [2000/2045]  1804   196   9.8%
  bin 10:  2.0521 -  1.9814 [1190/2022]  1062   128  10.8%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_718/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.59 -     2.25: 12
        2.25 -     2.91: 1445
        2.91 -     3.57: 4443
        3.57 -     4.24: 9134
        4.24 -     4.90: 13123
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.587 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.616 3.040 -x+1/2,-y+1,z-1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   TYR A 214 " - " O   HOH Z 204 "  1.819 3.040 -x+1/2,-y+1,z-1/2
  " OD2 ASP A 107 " - " OG BSER A 216 "  1.909 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28152 not shown)
  Histogram of dihedral angle deviations from ideal:
        0.01 -    17.19: 754
       17.19 -    34.36: 62
       34.36 -    51.54: 27
       51.54 -    68.71: 23
       68.71 -    85.89: 4
  Dihedral angle restraints sorted by residual:
  " CA  PHE A 192 "
  " CB  PHE A 192 "
  " CG  PHE A 192 "
  " CD1 PHE A 192 "
      ideal   model   delta periodicty    weight residual
      90.00    7.91   82.09     2       2.50e-03 1.68e+01
  " N   PRO A  54 "
  " CG  PRO A  54 "
  " CD  PRO A  54 "
  " CB  PRO A  54 "
      ideal   model   delta periodicty    weight residual
      30.00  -27.17   57.17     3       4.44e-03 1.45e+01
  " N   PRO A 280 "
  " CA  PRO A 280 "
  " CB  PRO A 280 "
  " CG  PRO A 280 "
      ideal   model   delta periodicty    weight residual
     -25.00   38.44   56.56     3       4.44e-03 1.42e+01
  ... (remaining 867 not shown)

==================== Fixing bad ADP in input model (if any) ===================


============================== Scattering factors =============================


                ----------X-ray scattering dictionary----------                

Number of scattering types: 4
  Type Number    sf(0)   Gaussians
   S      13     15.96       2
   O     902      7.97       2
   N     437      6.97       2
   C    1471      5.97       2
  sf(0) = scattering factor at diffraction angle 0.


====================== Modifying start model if requested =====================

Setting all isotropic ADP = 10.000: selected atoms: all (2823)
Shaking sites (RMS = 0.500): selected atoms: all (2823)

==================== Fixing bad ADP in input model (if any) ===================


================== Extract refinement strategy and selections =================

individual_sites       = True
rigid_body             = False
individual_adp         = True
group_adp              = False
tls                    = False
individual_occupancies = True
group_occupancies      = False
group_anomalous        = False
size = 2823

n_use            =  2823
n_use_u_iso      =  2823
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  0
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  2823

==================== Process input NCS or/and find new NCS ====================

Using existing and finding new NCS is disabled.
Use refinement.main.ncs=true to activate it.
Look at refinement.ncs for more NCS related parameters.

=================== Write initial parameters into .eff file ===================

Writing effective parameters to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_718/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_718/model_refine_001.geo

CPU time processing inputs: 9.23


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.25 48.10325 85.5261 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4935   r_free= 0.4828   ksol= 0.00   Bsol= 0.00   scale= 0.778    |
|                                                                             |
| 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:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.297316                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0141 -  4.7289 0.99   1408  157 0.4111 0.4225      6.6272       6.627|
|  2:  4.7289 -  3.7731 0.99   1367  150 0.4282 0.4510      6.8499      6.8845|
|  3:  3.7731 -  3.3019 0.99   1326  152 0.4677 0.4251      6.7125      6.6641|
|  4:  3.3019 -  3.0026 0.99   1325  143 0.4851 0.4400      6.5437      6.4832|
|  5:  3.0026 -  2.7889 0.98   1323  147 0.5300 0.5312      6.3943      6.3974|
|  6:  2.7889 -  2.6254 0.99   1306  145 0.5202 0.4925      6.2861      6.1781|
|  7:  2.6254 -  2.4945 0.98   1291  149 0.5110 0.4491      6.2605      6.1831|
|  8:  2.4945 -  2.3864 0.99   1298  141 0.5227 0.5189      6.1699      6.1839|
|  9:  2.3864 -  2.2949 0.99   1300  143 0.5391 0.5388       6.126      6.1537|
| 10:  2.2949 -  2.2159 0.98   1293  143 0.5319 0.5524      6.1191      6.1436|
| 11:  2.2159 -  2.1468 0.97   1274  138 0.5246 0.5400      6.0358      6.0074|
| 12:  2.1468 -  2.0856 0.99   1277  151 0.5347 0.5016      5.9654      5.9997|
| 13:  2.0856 -  2.0309 0.94   1260  133 0.5269 0.5214       5.878      5.8557|
| 14:  2.0309 -  1.9814 0.45    582   67 0.5706 0.5422      5.8523      5.7524|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0141 -  4.7289  1408   157  0.64  39.39   0.78     0.67      90716.72|
|  2:  4.7289 -  3.7731  1367   150  0.66  38.74   0.86     0.72     118623.54|
|  3:  3.7731 -  3.3019  1326   152  0.57  46.20   0.80     0.68     121479.84|
|  4:  3.3019 -  3.0026  1325   143  0.49  52.42   0.79     0.58     102617.85|
|  5:  3.0026 -  2.7889  1323   147  0.41  58.68   0.72     0.50      83647.66|
|  6:  2.7889 -  2.6254  1306   145  0.41  59.12   0.72     0.47      69390.20|
|  7:  2.6254 -  2.4945  1291   149  0.41  59.42   0.73     0.45      62590.16|
|  8:  2.4945 -  2.3864  1298   141  0.36  63.33   0.72     0.42      59596.74|
|  9:  2.3864 -  2.2949  1300   143  0.29  68.16   0.71     0.35      58426.17|
| 10:  2.2949 -  2.2159  1293   143  0.26  70.49   0.75     0.31      55617.88|
| 11:  2.2159 -  2.1468  1274   138  0.24  71.94   0.76     0.30      51424.14|
| 12:  2.1468 -  2.0856  1277   151  0.25  71.60   0.74     0.32      47502.32|
| 13:  2.0856 -  2.0309  1260   133  0.24  72.36   0.73     0.30      40314.35|
| 14:  2.0309 -  1.9814   582    67  0.23  72.69   0.71     0.27      32823.84|
|alpha:            min =        0.27 max =            0.72 mean =         0.46|
|beta:             min =    32823.84 max =       121479.84 mean =     73189.49|
|figures of merit: min =        0.00 max =            1.00 mean =         0.40|
|phase err.(work): min =        0.00 max =           89.99 mean =        59.51|
|phase err.(test): min =        0.00 max =           89.96 mean =        59.63|
|-----------------------------------------------------------------------------|

============================== Outliers rejection =============================

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 0
total                    = 0

====================== Target weights (before refinement) =====================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.081249             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.099   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.506482              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.501   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  0.947 -  1.342:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.342 -  1.738:        9 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.738 -  2.133:       70 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.133 -  2.528:      448 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.528 -  2.924:     1227 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.924 -  3.319:     2356 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.319 -  3.714:     3898 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.714 -  4.109:     5181 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.109 -  4.505:     6805 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.505 -  4.900:     8151 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.002 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  0.947 |       1.999 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.032)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

                ----------Modify initial isotropic ADP----------               

Randomizing
|-ADP statistics (Wilson B = 12.032)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4985   r_free= 0.4901   ksol= 0.00   Bsol= 0.00   scale= 0.749    |
|                                                                             |
| 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:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.298154                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4859   r_free= 0.4772   ksol= 0.31   Bsol= 2.69   scale= 0.973    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.34,12.59,7.34,0.00,0.00,0.00); trace/3= 8.76                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.291258                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.457970             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.766   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.405322              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.521   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4859      final r-factor (work) = 0.4219          |
| start r-factor (free) = 0.4772      final r-factor (free) = 0.4345          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 102.6606 = 15.46 * 0.50 * 6.2956 + 1.00 * 54.0022                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 48.3073 = 15.46 * 0.50 * 6.2316 + 1.00 * 0.1434                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4219      final r-factor (work) = 0.3808          |
| start r-factor (free) = 0.4345      final r-factor (free) = 0.4215          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.7721 = 1.41 * 1.00 * 6.2316 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.6937 = 1.41 * 1.00 * 6.1731 + 1.00 * 0.0185                               |
|-----------------------------------------------------------------------------|
| number of iterations = 15      |    number of function evaluations = 18     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.032)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    67.72   13.66    None  None   None       |
|    all(noH): 2823   0      0.00    67.72   13.66    None  None   None       |
|    Sol.    : 438    0      0.00    67.72   23.49    None  None   None       |
|    Mac.    : 2385   0      0.00    56.89   11.85    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 -   6.772:  903   |   5:    33.862 -  40.634:   94        |
|      1:     6.772 -  13.545:  766   |   6:    40.634 -  47.406:   41        |
|      2:    13.545 -  20.317:  504   |   7:    47.406 -  54.178:   19        |
|      3:    20.317 -  27.089:  286   |   8:    54.178 -  60.951:   10        |
|      4:    27.089 -  33.862:  196   |   9:    60.951 -  67.723:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3808 r_free = 0.4215             target_work(ml) = 6.161         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3808 r_free = 0.4208             target_work(ml) = 6.160         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3808   r_free= 0.4208   ksol= 0.31   Bsol= 2.69   scale= 1.087    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.34,12.59,7.34,0.00,0.00,0.00); trace/3= 8.76                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.61 A                  |
| x-ray target function (ml) for work reflections: 6.160032                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3783   r_free= 0.4159   ksol= 0.30   Bsol= 28.95   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.56,7.60,4.07,0.00,0.00,0.00); trace/3= 4.74                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.161211                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.315944              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.007  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.627918              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 127.826  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3783      final r-factor (work) = 0.3263          |
| start r-factor (free) = 0.4159      final r-factor (free) = 0.3892          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.7109 = 7.32 * 0.50 * 6.1696 + 1.00 * 0.1428                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.3641 = 7.32 * 0.50 * 6.0903 + 1.00 * 0.0859                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3263      final r-factor (work) = 0.3169          |
| start r-factor (free) = 0.3892      final r-factor (free) = 0.3828          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8423 = 0.63 * 1.00 * 6.0903 + 1.00 * 0.0181                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8148 = 0.63 * 1.00 * 6.0571 + 1.00 * 0.0114                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.032)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    82.04   13.55    None  None   None       |
|    all(noH): 2823   0      0.00    82.04   13.55    None  None   None       |
|    Sol.    : 438    0      0.00    82.04   25.46    None  None   None       |
|    Mac.    : 2385   0      0.00    63.41   11.36    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.204: 1169   |   5:    41.018 -  49.222:   56        |
|      1:     8.204 -  16.407:  768   |   6:    49.222 -  57.426:   18        |
|      2:    16.407 -  24.611:  446   |   7:    57.426 -  65.629:   10        |
|      3:    24.611 -  32.815:  246   |   8:    65.629 -  73.833:    2        |
|      4:    32.815 -  41.018:  105   |   9:    73.833 -  82.036:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3169 r_free = 0.3828             target_work(ml) = 6.052         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3166 r_free = 0.3832             target_work(ml) = 6.051         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3166   r_free= 0.3832   ksol= 0.30   Bsol= 28.95   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.56,7.60,4.07,0.00,0.00,0.00); trace/3= 4.74                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.53 A                  |
| x-ray target function (ml) for work reflections: 6.051429                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3167   r_free= 0.3825   ksol= 0.31   Bsol= 46.89   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.06,5.95,3.11,0.00,0.00,0.00); trace/3= 3.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.53 A                  |
| x-ray target function (ml) for work reflections: 6.052689                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.223945              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 109.412  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.050691              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 162.278  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3167      final r-factor (work) = 0.2607          |
| start r-factor (free) = 0.3825      final r-factor (free) = 0.3151          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.9648 = 7.22 * 0.50 * 6.0573 + 1.00 * 0.0859                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.6601 = 7.22 * 0.50 * 5.9709 + 1.00 * 0.0932                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2607      final r-factor (work) = 0.2447          |
| start r-factor (free) = 0.3151      final r-factor (free) = 0.3096          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.2850 = 1.05 * 1.00 * 5.9709 + 1.00 * 0.0114                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.1716 = 1.05 * 1.00 * 5.8421 + 1.00 * 0.0333                               |
|-----------------------------------------------------------------------------|
| number of iterations = 4       |    number of function evaluations = 4      |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.032)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    83.89   13.87    None  None   None       |
|    all(noH): 2823   0      0.00    83.89   13.87    None  None   None       |
|    Sol.    : 438    0      0.00    83.89   29.05    None  None   None       |
|    Mac.    : 2385   0      0.00    63.78   11.08    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.389: 1183   |   5:    41.946 -  50.335:   64        |
|      1:     8.389 -  16.779:  734   |   6:    50.335 -  58.725:   14        |
|      2:    16.779 -  25.168:  440   |   7:    58.725 -  67.114:   15        |
|      3:    25.168 -  33.557:  256   |   8:    67.114 -  75.503:    2        |
|      4:    33.557 -  41.946:  113   |   9:    75.503 -  83.892:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2447 r_free = 0.3096             target_work(ml) = 5.836         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2447 r_free = 0.3098             target_work(ml) = 5.836         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2447   r_free= 0.3098   ksol= 0.31   Bsol= 46.89   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.06,5.95,3.11,0.00,0.00,0.00); trace/3= 3.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.835550                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2444   r_free= 0.3095   ksol= 0.32   Bsol= 46.89   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.54,4.30,2.53,0.00,0.00,0.00); trace/3= 2.79                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.836326                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.205838              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.177  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.730566              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 93.124   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2444      final r-factor (work) = 0.1900          |
| start r-factor (free) = 0.3095      final r-factor (free) = 0.2486          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.1409 = 7.21 * 0.50 * 5.8418 + 1.00 * 0.0932                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.7523 = 7.21 * 0.50 * 5.7349 + 1.00 * 0.0899                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1900      final r-factor (work) = 0.1665          |
| start r-factor (free) = 0.2486      final r-factor (free) = 0.2178          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2140 = 0.73 * 1.00 * 5.7349 + 1.00 * 0.0243                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0697 = 0.73 * 1.00 * 5.5476 + 1.00 * 0.0168                               |
|-----------------------------------------------------------------------------|
| number of iterations = 12      |    number of function evaluations = 18     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.032)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    85.38   13.81    None  None   None       |
|    all(noH): 2823   0      0.00    85.38   13.81    None  None   None       |
|    Sol.    : 438    0      2.05    85.38   34.81    None  None   None       |
|    Mac.    : 2385   0      0.00    81.06   9.95     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.538: 1402   |   5:    42.690 -  51.228:  104        |
|      1:     8.538 -  17.076:  694   |   6:    51.228 -  59.766:   42        |
|      2:    17.076 -  25.614:  273   |   7:    59.766 -  68.304:   14        |
|      3:    25.614 -  34.152:  137   |   8:    68.304 -  76.842:    7        |
|      4:    34.152 -  42.690:  147   |   9:    76.842 -  85.380:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1665 r_free = 0.2178             target_work(ml) = 5.483         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1664 r_free = 0.2180             target_work(ml) = 5.483         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1664   r_free= 0.2180   ksol= 0.32   Bsol= 46.89   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.54,4.30,2.53,0.00,0.00,0.00); trace/3= 2.79                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.482731                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1663   r_free= 0.2171   ksol= 0.32   Bsol= 46.89   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.18,3.03,2.32,0.00,0.00,0.00); trace/3= 2.18                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.22 A                  |
| x-ray target function (ml) for work reflections: 5.484138                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.002120              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.183  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.366488              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 100.943  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1663      final r-factor (work) = 0.1418          |
| start r-factor (free) = 0.2171      final r-factor (free) = 0.1904          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4209 = 3.00 * 0.50 * 5.5500 + 1.00 * 0.0901                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.1991 = 3.00 * 0.50 * 5.4173 + 1.00 * 0.0674                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1418      final r-factor (work) = 0.1338          |
| start r-factor (free) = 0.1904      final r-factor (free) = 0.1808          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0015 = 0.37 * 1.00 * 5.4173 + 1.00 * 0.0161                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9638 = 0.37 * 1.00 * 5.3240 + 1.00 * 0.0126                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.032)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.91   13.95    None  None   None       |
|    all(noH): 2823   0      0.00    87.91   13.95    None  None   None       |
|    Sol.    : 438    0      2.31    87.91   37.95    None  None   None       |
|    Mac.    : 2385   0      0.00    83.39   9.54     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.791: 1496   |   5:    43.957 -  52.749:   94        |
|      1:     8.791 -  17.583:  714   |   6:    52.749 -  61.540:   64        |
|      2:    17.583 -  26.374:  183   |   7:    61.540 -  70.331:   25        |
|      3:    26.374 -  35.166:  121   |   8:    70.331 -  79.123:   13        |
|      4:    35.166 -  43.957:  107   |   9:    79.123 -  87.914:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1338 r_free = 0.1808             target_work(ml) = 5.296         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1337 r_free = 0.1806             target_work(ml) = 5.295         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1337   r_free= 0.1806   ksol= 0.32   Bsol= 46.89   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.18,3.03,2.32,0.00,0.00,0.00); trace/3= 2.18                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.295492                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0141 -  4.7289 0.99   1408  157 0.1026 0.1387      5.4358      5.5887|
|  2:  4.7289 -  3.7731 0.99   1367  150 0.0945 0.1180       5.535      5.7255|
|  3:  3.7731 -  3.3019 0.99   1326  152 0.1256 0.1837      5.6231      5.9626|
|  4:  3.3019 -  3.0026 0.99   1325  143 0.1465 0.1841      5.5857      5.7667|
|  5:  3.0026 -  2.7889 0.98   1323  147 0.1614 0.1762      5.4783      5.5588|
|  6:  2.7889 -  2.6254 0.99   1306  145 0.1495 0.2335       5.366      5.6058|
|  7:  2.6254 -  2.4945 0.98   1291  149 0.1502 0.1915       5.314      5.5216|
|  8:  2.4945 -  2.3864 0.99   1298  141 0.1492 0.1907      5.2385      5.4218|
|  9:  2.3864 -  2.2949 0.99   1300  143 0.1450 0.2025      5.1788      5.4484|
| 10:  2.2949 -  2.2159 0.98   1293  143 0.1458 0.2120      5.1625      5.4116|
| 11:  2.2159 -  2.1468 0.97   1274  138 0.1395 0.2117      5.0785      5.3463|
| 12:  2.1468 -  2.0856 0.99   1277  151 0.1374 0.1950      5.0301      5.2611|
| 13:  2.0856 -  2.0309 0.94   1260  133 0.1437 0.2192      4.9572       5.247|
| 14:  2.0309 -  1.9814 0.45    582   67 0.1355 0.1715      4.8446      4.9982|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0141 -  4.7289  1408   157  0.93  10.17   0.97     0.95       8382.58|
|  2:  4.7289 -  3.7731  1367   150  0.94   9.70   1.02     1.00      11278.47|
|  3:  3.7731 -  3.3019  1326   152  0.92  13.88   1.03     1.02      13810.67|
|  4:  3.3019 -  3.0026  1325   143  0.90  16.02   1.01     0.99      12610.24|
|  5:  3.0026 -  2.7889  1323   147  0.88  18.53   1.01     0.99      10690.48|
|  6:  2.7889 -  2.6254  1306   145  0.88  18.31   1.00     0.96       9053.59|
|  7:  2.6254 -  2.4945  1291   149  0.88  18.27   1.00     0.97       8021.31|
|  8:  2.4945 -  2.3864  1298   141  0.88  18.60   1.01     0.98       7350.66|
|  9:  2.3864 -  2.2949  1300   143  0.88  18.71   1.02     0.97       6616.84|
| 10:  2.2949 -  2.2159  1293   143  0.87  19.12   1.01     0.97       6433.68|
| 11:  2.2159 -  2.1468  1274   138  0.87  19.66   1.01     0.97       5702.14|
| 12:  2.1468 -  2.0856  1277   151  0.88  18.54   1.01     0.99       5303.49|
| 13:  2.0856 -  2.0309  1260   133  0.87  19.38   1.01     1.01       4551.98|
| 14:  2.0309 -  1.9814   582    67  0.87  19.19   0.99     0.95       3653.48|
|alpha:            min =        0.95 max =            1.02 mean =         0.98|
|beta:             min =     3653.48 max =        13810.67 mean =      8333.84|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.91 mean =        16.83|
|phase err.(test): min =        0.00 max =           89.76 mean =        16.13|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1339   r_free= 0.1807   ksol= 0.32   Bsol= 54.67   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.89,0.59,0.30,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.295554                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1339   r_free= 0.1807   ksol= 0.32   Bsol= 54.67   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.89,0.59,0.30,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.295554                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0141 -  4.7289 0.99   1408  157 0.1041 0.1359      5.4387      5.5894|
|  2:  4.7289 -  3.7731 0.99   1367  150 0.0960 0.1195      5.5415       5.739|
|  3:  3.7731 -  3.3019 0.99   1326  152 0.1266 0.1833      5.6305      5.9648|
|  4:  3.3019 -  3.0026 0.99   1325  143 0.1464 0.1842      5.5849      5.7658|
|  5:  3.0026 -  2.7889 0.98   1323  147 0.1611 0.1760      5.4761      5.5556|
|  6:  2.7889 -  2.6254 0.99   1306  145 0.1489 0.2317      5.3634      5.6036|
|  7:  2.6254 -  2.4945 0.98   1291  149 0.1500 0.1926      5.3124      5.5232|
|  8:  2.4945 -  2.3864 0.99   1298  141 0.1485 0.1896      5.2369      5.4171|
|  9:  2.3864 -  2.2949 0.99   1300  143 0.1440 0.2032      5.1759      5.4482|
| 10:  2.2949 -  2.2159 0.98   1293  143 0.1455 0.2118      5.1602       5.411|
| 11:  2.2159 -  2.1468 0.97   1274  138 0.1391 0.2117      5.0771      5.3451|
| 12:  2.1468 -  2.0856 0.99   1277  151 0.1372 0.1953      5.0297      5.2618|
| 13:  2.0856 -  2.0309 0.94   1260  133 0.1436 0.2187      4.9571      5.2458|
| 14:  2.0309 -  1.9814 0.45    582   67 0.1352 0.1701      4.8424      4.9934|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0141 -  4.7289  1408   157  0.93   9.98   0.97     0.94       8112.52|
|  2:  4.7289 -  3.7731  1367   150  0.94   9.73   1.02     1.00      11289.53|
|  3:  3.7731 -  3.3019  1326   152  0.91  14.00   1.02     1.01      14065.77|
|  4:  3.3019 -  3.0026  1325   143  0.90  15.96   1.00     0.98      12561.72|
|  5:  3.0026 -  2.7889  1323   147  0.88  18.49   1.00     0.98      10634.89|
|  6:  2.7889 -  2.6254  1306   145  0.88  18.27   0.98     0.95       9033.05|
|  7:  2.6254 -  2.4945  1291   149  0.88  18.24   0.98     0.95       8011.18|
|  8:  2.4945 -  2.3864  1298   141  0.88  18.55   1.00     0.97       7335.82|
|  9:  2.3864 -  2.2949  1300   143  0.88  18.66   1.00     0.96       6597.43|
| 10:  2.2949 -  2.2159  1293   143  0.87  19.08   0.99     0.95       6405.39|
| 11:  2.2159 -  2.1468  1274   138  0.87  19.66   0.99     0.95       5697.01|
| 12:  2.1468 -  2.0856  1277   151  0.88  18.52   0.99     0.97       5307.15|
| 13:  2.0856 -  2.0309  1260   133  0.87  19.34   0.99     0.99       4539.95|
| 14:  2.0309 -  1.9814   582    67  0.87  19.13   0.97     0.93       3625.38|
|alpha:            min =        0.93 max =            1.01 mean =         0.97|
|beta:             min =     3625.38 max =        14065.77 mean =      8315.74|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.95 mean =        16.80|
|phase err.(test): min =        0.00 max =           89.78 mean =        16.06|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.032)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.76    89.67   15.71    None  None   None       |
|    all(noH): 2823   0      1.76    89.67   15.71    None  None   None       |
|    Sol.    : 438    0      4.06    89.67   39.71    None  None   None       |
|    Mac.    : 2385   0      1.76    85.15   11.30    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.756 -  10.548: 1496   |   5:    45.713 -  54.505:   94        |
|      1:    10.548 -  19.339:  714   |   6:    54.505 -  63.296:   64        |
|      2:    19.339 -  28.131:  183   |   7:    63.296 -  72.088:   25        |
|      3:    28.131 -  36.922:  121   |   8:    72.088 -  80.879:   13        |
|      4:    36.922 -  45.713:  107   |   9:    80.879 -  89.670:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 340         
Filter by distance & map next to the model:
   mapped sites are within: 0.619 - 5.408
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 336 from: 340
   mapped sites are within: 0.716 - 5.408

peak=    7.964 closest distance to " CG2 VAL A 230 " =    1.317
peak=    7.414 closest distance to " O   HOH Z 120 " =    1.633
peak=    6.985 closest distance to " O   HOH Z 400 " =    1.178
peak=    6.651 closest distance to " CG2 VAL A 296 " =    1.180
peak=    6.510 closest distance to " CG1 ILE A 234 " =    1.453
peak=    6.251 closest distance to " O   HOH Z 210 " =    1.682
peak=    5.937 closest distance to " CG  LEU A   5 " =    1.385
peak=    5.328 closest distance to " O   HOH Z 246 " =    1.710
peak=    5.182 closest distance to " O   HOH Z  48 " =    1.882
peak=    5.111 closest distance to " NH2 ARG A  56 " =    2.431
peak=    5.047 closest distance to " O   HOH Z 126 " =    1.712
peak=    5.024 closest distance to " CB  SER A  63 " =    1.259
peak=    5.004 closest distance to " O   HOH Z 422 " =    1.221
peak=    4.921 closest distance to " CG  PRO A 280 " =    0.865
peak=    4.852 closest distance to " CB  ARG A 275 " =    0.871
peak=    4.815 closest distance to " CG  GLN A  77 " =    0.882
peak=    4.804 closest distance to " O   HOH Z  20 " =    2.172
peak=    4.746 closest distance to " CB  VAL A 296 " =    1.097
peak=    4.686 closest distance to " OD1 ASN A 301 " =    1.094
peak=    4.637 closest distance to " O  BHOH Z 338 " =    1.173
peak=    4.593 closest distance to " O   HOH Z  80 " =    2.179
peak=    4.578 closest distance to " O   HOH Z 128 " =    1.619
peak=    4.557 closest distance to " O   HOH Z 142 " =    1.766
peak=    4.521 closest distance to " O   HOH Z  49 " =    1.361
peak=    4.469 closest distance to " O   HOH Z 124 " =    1.667
peak=    4.448 closest distance to " O   HOH Z 433 " =    2.072
peak=    4.447 closest distance to " O   HOH Z 389 " =    2.085
peak=    4.405 closest distance to " CB  PRO A  54 " =    0.918
peak=    4.395 closest distance to " O   HOH Z 209 " =    2.264
peak=    4.380 closest distance to " CG1 ILE A  33 " =    1.284
peak=    4.375 closest distance to " CG  PRO A 198 " =    1.204
peak=    4.373 closest distance to " O   HOH Z 234 " =    3.575
peak=    4.361 closest distance to " CA  TYR A  30 " =    0.965
peak=    4.340 closest distance to " O   HOH Z 154 " =    1.537
peak=    4.329 closest distance to " CG  PRO A  54 " =    1.246
peak=    4.323 closest distance to " NH2 ARG A 156 " =    1.171
peak=    4.264 closest distance to " O   HOH Z 412 " =    2.973
peak=    4.250 closest distance to " O   HOH Z 193 " =    1.563
peak=    4.218 closest distance to " O   HOH Z 431 " =    1.781
peak=    4.167 closest distance to " CB  VAL A 230 " =    1.236
peak=    4.165 closest distance to " O   HOH Z 425 " =    1.516
peak=    4.136 closest distance to " OE1 GLN A  11 " =    2.069
peak=    4.135 closest distance to " O   HOH Z 395 " =    1.594
peak=    4.134 closest distance to " CB  GLN A  73 " =    1.079
peak=    4.132 closest distance to " O   HOH Z  44 " =    1.915
peak=    4.127 closest distance to " CB  SER A 141 " =    0.966
peak=    4.124 closest distance to " O   HOH Z 130 " =    1.182
peak=    4.120 closest distance to " O   HOH Z 357 " =    2.187
peak=    4.106 closest distance to " CE1 HIS A 108 " =    1.100
peak=    4.105 closest distance to " O   HOH Z 418 " =    1.749
peak=    4.093 closest distance to " CE  LYS A 119 " =    1.310
peak=    4.071 closest distance to " O   HOH Z 426 " =    1.330
peak=    4.059 closest distance to " O   HOH Z 134 " =    2.512
peak=    4.051 closest distance to " O   HOH Z  40 " =    2.219
peak=    4.045 closest distance to " O   HOH Z   9 " =    2.371
peak=    4.033 closest distance to " CB  ASN A 285 " =    0.950
peak=    4.030 closest distance to " O   PRO A 198 " =    1.618
peak=    4.025 closest distance to " O   HOH Z 156 " =    3.054
peak=    4.024 closest distance to " CB  ARG A 275 " =    1.442
peak=    4.022 closest distance to " CD  LYS A 166 " =    1.710
peak=    4.012 closest distance to " O   HOH Z 133 " =    1.722
peak=    3.997 closest distance to " CA  ARG A  66 " =    0.999
peak=    3.994 closest distance to " O   HOH Z 394 " =    1.883
peak=    3.973 closest distance to " CB  GLN A 223 " =    1.416
peak=    3.959 closest distance to " O   HOH Z 272 " =    1.236
peak=    3.946 closest distance to " CG1 ILE A 120 " =    1.107
peak=    3.941 closest distance to " O   HOH Z  43 " =    1.919
peak=    3.940 closest distance to " O   HOH Z 245 " =    1.416
peak=    3.935 closest distance to " O   HOH Z 402 " =    1.777
peak=    3.932 closest distance to " O   HOH Z 102 " =    1.452
peak=    3.923 closest distance to " O   HOH Z 359 " =    2.018
peak=    3.922 closest distance to " O   HOH Z 272 " =    2.071
peak=    3.918 closest distance to " O   HOH Z 416 " =    1.311
peak=    3.914 closest distance to " CB BVAL A  41 " =    1.090
peak=    3.903 closest distance to " CB  TRP A 179 " =    1.294
peak=    3.903 closest distance to " O   HOH Z 133 " =    2.060
peak=    3.902 closest distance to " OE1 GLU A   2 " =    1.611
peak=    3.901 closest distance to " O   HOH Z 403 " =    1.922
peak=    3.894 closest distance to " O   HOH Z 403 " =    1.430
peak=    3.891 closest distance to " O   HOH Z  67 " =    2.014
peak=    3.885 closest distance to " O   HOH Z 261 " =    2.017
peak=    3.872 closest distance to " O   HOH Z 155 " =    1.753
peak=    3.863 closest distance to " CB  GLN A 183 " =    1.332
peak=    3.838 closest distance to " O   GLY A  91 " =    1.260
peak=    3.837 closest distance to " CB  VAL A 202 " =    1.367
peak=    3.835 closest distance to " N   SER A 164 " =    1.012
peak=    3.834 closest distance to " CA  ARG A 195 " =    1.165
peak=    3.827 closest distance to " NE2 GLN A  11 " =    1.020
peak=    3.820 closest distance to " NE2 HIS A 115 " =    1.043
peak=    3.813 closest distance to " O   HOH Z 418 " =    3.058
peak=    3.807 closest distance to " CG2 THR A 221 " =    1.205
peak=    3.800 closest distance to " CG2 VAL A 296 " =    1.699
peak=    3.791 closest distance to " CA  GLY A 196 " =    0.862
peak=    3.790 closest distance to " CG  PRO A 213 " =    1.321
peak=    3.781 closest distance to " O   HOH Z 130 " =    2.691
peak=    3.774 closest distance to " O   HOH Z  52 " =    1.475
peak=    3.773 closest distance to " O   HOH Z 404 " =    1.359
peak=    3.769 closest distance to " O   HOH Z 265 " =    2.280
peak=    3.762 closest distance to " CD1 LEU A 222 " =    0.849
peak=    3.756 closest distance to " O   HOH Z 332 " =    1.613
peak=    3.755 closest distance to " O   HOH Z 339 " =    1.459
peak=    3.747 closest distance to " O   HOH Z 273 " =    2.852
peak=    3.747 closest distance to " O   HOH Z  88 " =    3.391
peak=    3.746 closest distance to " O   HOH Z 146 " =    1.724
peak=    3.745 closest distance to " CB  SER A  28 " =    1.028
peak=    3.736 closest distance to " CG2 THR A 220 " =    0.793
peak=    3.736 closest distance to " CG  LEU A 228 " =    1.384
peak=    3.730 closest distance to " CD ALYS A 290 " =    1.111
peak=    3.724 closest distance to " O   SER A  87 " =    2.487
peak=    3.722 closest distance to " OG1 THR A 294 " =    2.298
peak=    3.712 closest distance to " O   HOH Z 214 " =    1.311
peak=    3.705 closest distance to " O   HOH Z 126 " =    2.337
peak=    3.702 closest distance to " O   HOH Z 176 " =    2.500
peak=    3.700 closest distance to " CG1BVAL A 121 " =    1.441
peak=    3.697 closest distance to " CA  VAL A  41 " =    0.844
peak=    3.684 closest distance to " O   HOH Z  48 " =    1.846
peak=    3.680 closest distance to " O   HOH Z  57 " =    2.142
peak=    3.676 closest distance to " CB  PRO A 198 " =    1.071
peak=    3.675 closest distance to " CB  SER A  62 " =    0.901
peak=    3.668 closest distance to " O   HOH Z   4 " =    1.637
peak=    3.652 closest distance to " CB  ASN A 187 " =    1.166
peak=    3.641 closest distance to " CD  GLN A  73 " =    1.055
peak=    3.641 closest distance to " CD  ARG A  36 " =    1.024
peak=    3.627 closest distance to " NH1AARG A 145 " =    1.059
peak=    3.625 closest distance to " O   HOH Z 303 " =    2.457
peak=    3.625 closest distance to " O   HOH Z 291 " =    1.492
peak=    3.622 closest distance to " CA  SER A  12 " =    1.436
peak=    3.620 closest distance to " CB  ALA A 100 " =    1.371
peak=    3.615 closest distance to " O   HOH Z 316 " =    2.866
peak=    3.611 closest distance to " O   HOH Z 203 " =    1.748
peak=    3.605 closest distance to " CB  GLU A 128 " =    1.160
peak=    3.601 closest distance to " N   ASN A  39 " =    1.250
peak=    3.599 closest distance to " OD1 ASN A  60 " =    1.102
peak=    3.594 closest distance to " O   HOH Z 423 " =    1.864
peak=    3.592 closest distance to " CD  PRO A 243 " =    1.216
peak=    3.591 closest distance to " NH1 ARG A  14 " =    1.227
peak=    3.591 closest distance to " CZ  PHE A 218 " =    1.235
peak=    3.590 closest distance to " O   HOH Z  95 " =    1.643
peak=    3.582 closest distance to " CG2 VAL A 197 " =    1.210
peak=    3.580 closest distance to " CB  MET A 105 " =    1.234
peak=    3.570 closest distance to " O   HOH Z 196 " =    1.868
peak=    3.569 closest distance to " O   HOH Z 166 " =    1.991
peak=    3.560 closest distance to " OG  SER A 245 " =    1.511
peak=    3.557 closest distance to " O   HOH Z  97 " =    1.966
peak=    3.552 closest distance to " N   GLY A  75 " =    0.989
peak=    3.550 closest distance to " O   ASP A 124 " =    1.508
peak=    3.550 closest distance to " CA  ALA A  21 " =    1.352
peak=    3.549 closest distance to " O   HOH Z 146 " =    1.607
peak=    3.548 closest distance to " O   HOH Z 271 " =    2.200
peak=    3.540 closest distance to " CD  ARG A 159 " =    0.827
peak=    3.539 closest distance to " O   HOH Z 435 " =    1.902
peak=    3.537 closest distance to " NZ  LYS A  76 " =    1.019
peak=    3.535 closest distance to " CB  GLU A 175 " =    1.315
peak=    3.533 closest distance to " C   VAL A 265 " =    1.074
peak=    3.531 closest distance to " CD2 LEU A 228 " =    1.270
peak=    3.530 closest distance to " CB  ARG A 190 " =    1.787
peak=    3.519 closest distance to " ND2 ASN A 284 " =    1.080
peak=    3.517 closest distance to " O   HOH Z 189 " =    2.700
peak=    3.515 closest distance to " CB  PRO A 243 " =    1.169
peak=    3.515 closest distance to " O   HOH Z 368 " =    3.118
peak=    3.515 closest distance to " O   HOH Z  28 " =    1.586
peak=    3.513 closest distance to " O   HOH Z 257 " =    2.341
peak=    3.505 closest distance to " CB  LEU A 237 " =    0.716
peak=    3.504 closest distance to " CB  MET A  47 " =    1.045
peak=    3.497 closest distance to " O   HOH Z  48 " =    2.392
peak=    3.497 closest distance to " CA  THR A 246 " =    1.033
peak=    3.495 closest distance to " O   HOH Z  63 " =    2.059
peak=    3.492 closest distance to " O   HOH Z 163 " =    1.633
peak=    3.489 closest distance to " CB  GLU A 277 " =    0.939
peak=    3.484 closest distance to " O   HOH Z  66 " =    1.630
peak=    3.480 closest distance to " CB  MET A  40 " =    0.739
peak=    3.479 closest distance to " O   VAL A  72 " =    1.380
peak=    3.479 closest distance to " NZ  LYS A 117 " =    2.749
peak=    3.476 closest distance to " N   TYR A  15 " =    0.915
peak=    3.476 closest distance to " O   HOH Z 387 " =    2.793
peak=    3.474 closest distance to " CB  GLN A  88 " =    1.184
peak=    3.464 closest distance to " CD  ARG A 269 " =    1.004
peak=    3.462 closest distance to " O   HOH Z 380 " =    2.068
peak=    3.461 closest distance to " CG2 THR A 251 " =    1.288
peak=    3.459 closest distance to " O   HOH Z 334 " =    1.526
peak=    3.459 closest distance to " O   HOH Z 183 " =    1.720
peak=    3.458 closest distance to " N   ASP A 298 " =    0.925
peak=    3.455 closest distance to " O   HOH Z 345 " =    3.074
peak=    3.454 closest distance to " O   HOH Z 377 " =    1.360
peak=    3.448 closest distance to " CB  GLU A 152 " =    1.221
peak=    3.447 closest distance to " O   HOH Z 142 " =    1.920
peak=    3.447 closest distance to " CB  ASN A 148 " =    1.308
peak=    3.446 closest distance to " CA  ASP A 191 " =    0.901
peak=    3.446 closest distance to " O   HOH Z 414 " =    1.827
peak=    3.446 closest distance to " CD  PRO A  54 " =    1.015
peak=    3.443 closest distance to " O   HOH Z   1 " =    3.205
peak=    3.441 closest distance to " CA  ALA A 248 " =    1.135
peak=    3.441 closest distance to " CG1 VAL A 153 " =    1.179
peak=    3.439 closest distance to " NZ  LYS A 181 " =    0.858
peak=    3.438 closest distance to " O   HOH Z   5 " =    1.679
peak=    3.436 closest distance to " CA  THR A 294 " =    1.919
peak=    3.435 closest distance to " O   HOH Z 185 " =    1.679
peak=    3.428 closest distance to " O   HOH Z 301 " =    2.119
peak=    3.414 closest distance to " O   HOH Z 427 " =    2.941
peak=    3.414 closest distance to " O   LYS A 289 " =    1.051
peak=    3.411 closest distance to " CB  GLN A  58 " =    1.070
peak=    3.404 closest distance to " O   HOH Z 438 " =    2.296
peak=    3.403 closest distance to " O   HOH Z 142 " =    1.645
peak=    3.403 closest distance to " CA  GLN A  11 " =    1.234
peak=    3.399 closest distance to " O   HOH Z 408 " =    1.722
peak=    3.396 closest distance to " N   ILE A  33 " =    1.116
peak=    3.389 closest distance to " NE1 TRP A  92 " =    1.310
peak=    3.389 closest distance to " ND1 HIS A  81 " =    1.434
peak=    3.389 closest distance to " N   ALA A 256 " =    1.113
peak=    3.381 closest distance to " OG1 THR A 294 " =    1.590
peak=    3.379 closest distance to " CA  GLU A 152 " =    1.002
peak=    3.378 closest distance to " O   ALA A 292 " =    1.493
peak=    3.371 closest distance to " CB  ALA A  71 " =    1.210
peak=    3.371 closest distance to " O   HOH Z 132 " =    2.516
peak=    3.371 closest distance to " CA  SER A  87 " =    0.926
peak=    3.371 closest distance to " O   HOH Z 112 " =    1.492
peak=    3.369 closest distance to " O   HOH Z 426 " =    3.204
peak=    3.364 closest distance to " OE1 GLN A 223 " =    2.117
peak=    3.364 closest distance to " CA  ALA A  51 " =    1.161
peak=    3.363 closest distance to " O   HOH Z 162 " =    1.846
peak=    3.360 closest distance to " CG2 THR A 279 " =    4.527
peak=    3.355 closest distance to " O   HOH Z  29 " =    1.444
peak=    3.354 closest distance to " O   HOH Z  61 " =    1.457
peak=    3.350 closest distance to " NE  ARG A  24 " =    1.072
peak=    3.348 closest distance to " O   HOH Z 289 " =    1.648
peak=    3.348 closest distance to " OG ASER A 134 " =    1.409
peak=    3.346 closest distance to " CB  TRP A 179 " =    1.914
peak=    3.342 closest distance to " ND1 HIS A  81 " =    1.415
peak=    3.340 closest distance to " O   HOH Z 420 " =    4.809
peak=    3.336 closest distance to " O   HOH Z 234 " =    1.865
peak=    3.334 closest distance to " OG  SER A  62 " =    3.510
peak=    3.333 closest distance to " O   ASP A 200 " =    1.629
peak=    3.332 closest distance to " N   VAL A 121 " =    0.812
peak=    3.331 closest distance to " CG2 VAL A  78 " =    1.066
peak=    3.328 closest distance to " CD2 TRP A 179 " =    1.255
peak=    3.328 closest distance to " O   HOH Z 232 " =    2.297
peak=    3.326 closest distance to " O   HOH Z 145 " =    2.784
peak=    3.326 closest distance to " O   HOH Z 174 " =    1.880
peak=    3.325 closest distance to " O   HOH Z 287 " =    2.140
peak=    3.321 closest distance to " O   HOH Z 123 " =    2.136
peak=    3.320 closest distance to " CD  LYS A 289 " =    1.104
peak=    3.319 closest distance to " OG BSER A 258 " =    2.757
peak=    3.318 closest distance to " CB  GLN A 194 " =    0.876
peak=    3.310 closest distance to " O   HOH Z 128 " =    1.882
peak=    3.308 closest distance to " O   HOH Z 327 " =    1.590
peak=    3.304 closest distance to " CG  ARG A 138 " =    1.465
peak=    3.302 closest distance to " CD1 LEU A 228 " =    1.698
peak=    3.300 closest distance to " O   HOH Z 370 " =    1.118
peak=    3.294 closest distance to " O   HOH Z  54 " =    1.144
peak=    3.292 closest distance to " O   HOH Z 139 " =    4.524
peak=    3.284 closest distance to " CB  ILE A 199 " =    1.191
peak=    3.275 closest distance to " O   HOH Z 258 " =    1.884
peak=    3.275 closest distance to " CB  TRP A 150 " =    1.010
peak=    3.275 closest distance to " O   HOH Z 352 " =    1.278
peak=    3.275 closest distance to " CA  ARG A 195 " =    1.457
peak=    3.273 closest distance to " CG  ASN A 173 " =    1.161
peak=    3.272 closest distance to " O   HOH Z 298 " =    1.960
peak=    3.271 closest distance to " O   HOH Z 406 " =    1.366
peak=    3.269 closest distance to " O   HOH Z 248 " =    1.863
peak=    3.269 closest distance to " O   HOH Z 154 " =    2.425
peak=    3.268 closest distance to " C   GLY A  80 " =    1.100
peak=    3.265 closest distance to " O   HOH Z 336 " =    1.671
peak=    3.265 closest distance to " O   HOH Z  46 " =    1.226
peak=    3.264 closest distance to " O   HOH Z 280 " =    2.890
peak=    3.264 closest distance to " O   HOH Z 369 " =    1.585
peak=    3.260 closest distance to " O   HOH Z  62 " =    2.008
peak=    3.259 closest distance to " CB  THR A  31 " =    1.406
peak=    3.258 closest distance to " O   HOH Z 238 " =    5.198
peak=    3.257 closest distance to " CB  ARG A  79 " =    1.112
peak=    3.256 closest distance to " O   VAL A  72 " =    0.989
peak=    3.254 closest distance to " CA  LYS A  48 " =    1.316
peak=    3.244 closest distance to " O   HOH Z 419 " =    2.402
peak=    3.240 closest distance to " ND2 ASN A  45 " =    1.387
peak=    3.239 closest distance to " CB  ALA A   1 " =    1.353
peak=    3.238 closest distance to " O   HOH Z 104 " =    3.022
peak=    3.238 closest distance to " CB  SER A 276 " =    1.405
peak=    3.238 closest distance to " O   PHE A 155 " =    1.094
peak=    3.236 closest distance to " O   HOH Z 271 " =    1.300
peak=    3.235 closest distance to " CD2 LEU A 297 " =    0.815
peak=    3.235 closest distance to " CA  HIS A 115 " =    0.973
peak=    3.232 closest distance to " CA  SER A 210 " =    1.367
peak=    3.229 closest distance to " O   ALA A 165 " =    1.282
peak=    3.229 closest distance to " CG  MET A 188 " =    1.053
peak=    3.225 closest distance to " CB  TYR A  30 " =    0.995
peak=    3.225 closest distance to " O   HOH Z  88 " =    3.188
peak=    3.218 closest distance to " CG2 VAL A 112 " =    1.576
peak=    3.213 closest distance to " O   HOH Z 261 " =    2.061
peak=    3.208 closest distance to " CB  VAL A 265 " =    1.382
peak=    3.206 closest distance to " O   HOH Z 424 " =    3.156
peak=    3.206 closest distance to " CB  LEU A 261 " =    1.148
peak=    3.203 closest distance to " CA  VAL A 126 " =    0.778
peak=    3.194 closest distance to " CB  SER A  26 " =    1.684
peak=    3.186 closest distance to " O   HOH Z  39 " =    1.556
peak=    3.185 closest distance to " O   HOH Z 393 " =    3.574
peak=    3.183 closest distance to " O   HOH Z 116 " =    3.017
peak=    3.181 closest distance to " O   HOH Z 250 " =    1.488
peak=    3.181 closest distance to " CD2 LEU A 282 " =    1.657
peak=    3.181 closest distance to " CB  ALA A 137 " =    1.407
peak=    3.177 closest distance to " O   HOH Z 269 " =    3.422
peak=    3.176 closest distance to " N   LYS A 166 " =    0.885
peak=    3.174 closest distance to " CE BMET A  47 " =    1.327
peak=    3.172 closest distance to " O   HOH Z  59 " =    1.798
peak=    3.168 closest distance to " O   HOH Z 277 " =    2.788
peak=    3.166 closest distance to " CB  ALA A 256 " =    1.187
peak=    3.165 closest distance to " CA  ASP A 149 " =    1.306
peak=    3.163 closest distance to " CB  TRP A 266 " =    0.990
peak=    3.159 closest distance to " O   HOH Z 417 " =    1.298
peak=    3.158 closest distance to " OD2 ASP A 286 " =    2.904
peak=    3.158 closest distance to " CA  CYS A 260 " =    1.376
peak=    3.157 closest distance to " CG1 ILE A 106 " =    1.012
peak=    3.155 closest distance to " NZ  LYS A 166 " =    3.069
peak=    3.150 closest distance to " O   HOH Z 219 " =    5.408
peak=    3.144 closest distance to " O   HOH Z 162 " =    1.708
peak=    3.143 closest distance to " O   HOH Z  85 " =    1.291
peak=    3.133 closest distance to " O   HOH Z 356 " =    1.743
peak=    3.127 closest distance to " O   HOH Z 299 " =    4.191
peak=    3.127 closest distance to " O   HOH Z  22 " =    2.769
peak=    3.122 closest distance to " CA  ILE A 263 " =    1.010
peak=    3.121 closest distance to " O   HOH Z 225 " =    1.943
peak=    3.118 closest distance to " N   ASP A 162 " =    1.335
peak=    3.114 closest distance to " O   HOH Z 281 " =    4.171
peak=    3.114 closest distance to " O   HOH Z 358 " =    1.463
peak=    3.110 closest distance to " O   HOH Z 109 " =    1.568
peak=    3.109 closest distance to " CD  LYS A 119 " =    1.973
peak=    3.104 closest distance to " O   HOH Z 379 " =    3.070
peak=    3.099 closest distance to " CD1 TRP A 274 " =    1.047
peak=    3.091 closest distance to " O   HOH Z 404 " =    2.208
peak=    3.089 closest distance to " CD  GLN A 194 " =    1.657
peak=    3.088 closest distance to " NH1 ARG A 269 " =    0.936
peak=    3.087 closest distance to " CG  LEU A 167 " =    1.104
peak=    3.081 closest distance to " OG1 THR A 294 " =    4.004
peak=    3.076 closest distance to " CA  GLU A 277 " =    0.919
peak=    3.057 closest distance to " CB  CYS A 201 " =    1.162
peak=    3.044 closest distance to " O   HOH Z 193 " =    1.530
peak=    3.043 closest distance to " CD2 LEU A 255 " =    1.196
peak=    3.031 closest distance to " CA  ASN A 176 " =    1.126

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 223         
Filter by distance & map next to the model:
   mapped sites are within: 0.637 - 5.986
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 221 from: 223
   mapped sites are within: 0.710 - 5.986

peak=   -4.703 closest distance to " O   HOH Z 400 " =    0.761
peak=   -4.569 closest distance to " CG2 VAL A 230 " =    0.817
peak=   -4.470 closest distance to " O   HOH Z 166 " =    1.805
peak=   -4.444 closest distance to " CA  SER A 164 " =    1.822
peak=   -4.238 closest distance to " CD  ARG A  14 " =    3.232
peak=   -4.177 closest distance to " CG2BVAL A  41 " =    2.445
peak=   -4.156 closest distance to " O   HOH Z  13 " =    1.663
peak=   -4.147 closest distance to " CD1 PHE A  59 " =    1.869
peak=   -4.134 closest distance to " O   HOH Z  52 " =    2.161
peak=   -4.131 closest distance to " O   HOH Z 401 " =    1.473
peak=   -4.118 closest distance to " O   HOH Z 151 " =    0.992
peak=   -4.105 closest distance to " O   HOH Z 411 " =    4.967
peak=   -4.082 closest distance to " OXT GLY A 302 " =    2.748
peak=   -4.063 closest distance to " CA  TYR A  68 " =    2.852
peak=   -4.011 closest distance to " CG2 THR A 221 " =    2.456
peak=   -4.006 closest distance to " CD2 PHE A  59 " =    2.450
peak=   -4.001 closest distance to " C   ASN A 285 " =    2.338
peak=   -3.994 closest distance to " CD  GLN A  73 " =    0.710
peak=   -3.987 closest distance to " O   HOH Z 351 " =    1.615
peak=   -3.985 closest distance to " CB  ALA A 291 " =    2.559
peak=   -3.982 closest distance to " CB  LEU A 167 " =    2.110
peak=   -3.976 closest distance to " O   HOH Z 210 " =    0.929
peak=   -3.963 closest distance to " OD1 ASN A 301 " =    0.823
peak=   -3.929 closest distance to " CA  SER A 276 " =    1.423
peak=   -3.918 closest distance to " NH2 ARG A  66 " =    1.174
peak=   -3.899 closest distance to " CG  PRO A 243 " =    1.715
peak=   -3.887 closest distance to " O   HOH Z 184 " =    1.183
peak=   -3.883 closest distance to " O   HOH Z  37 " =    1.343
peak=   -3.874 closest distance to " CG1 VAL A 112 " =    2.397
peak=   -3.874 closest distance to " O   SER A  95 " =    1.828
peak=   -3.873 closest distance to " O   GLN A  11 " =    0.936
peak=   -3.850 closest distance to " OG  SER A  97 " =    2.275
peak=   -3.842 closest distance to " CA  ASN A 127 " =    0.991
peak=   -3.829 closest distance to " O   HOH Z 407 " =    1.360
peak=   -3.809 closest distance to " O   TYR A  15 " =    1.595
peak=   -3.809 closest distance to " O   HOH Z  60 " =    1.648
peak=   -3.806 closest distance to " O   HOH Z 120 " =    0.856
peak=   -3.800 closest distance to " CG  ASP A 231 " =    0.771
peak=   -3.777 closest distance to " CA  GLY A 203 " =    2.301
peak=   -3.773 closest distance to " OD2 ASP A 298 " =    0.888
peak=   -3.770 closest distance to " O   ILE A 109 " =    2.618
peak=   -3.765 closest distance to " CD2 LEU A 237 " =    2.478
peak=   -3.764 closest distance to " CA  ASP A 298 " =    1.114
peak=   -3.756 closest distance to " O   HOH Z 196 " =    2.345
peak=   -3.747 closest distance to " CD  GLN A 223 " =    1.522
peak=   -3.740 closest distance to " CG2 ILE A  49 " =    2.654
peak=   -3.714 closest distance to " CG1 VAL A 296 " =    1.189
peak=   -3.712 closest distance to " ND2 ASN A  39 " =    1.191
peak=   -3.709 closest distance to " O   HOH Z 109 " =    3.222
peak=   -3.685 closest distance to " N   ALA A 226 " =    2.198
peak=   -3.683 closest distance to " O   HOH Z 174 " =    1.769
peak=   -3.681 closest distance to " O   HOH Z 414 " =    2.057
peak=   -3.678 closest distance to " OD1 ASN A 148 " =    1.465
peak=   -3.676 closest distance to " O   HOH Z 221 " =    1.173
peak=   -3.672 closest distance to " CG  LEU A   5 " =    1.065
peak=   -3.655 closest distance to " N   GLY A  17 " =    1.721
peak=   -3.638 closest distance to " O   HOH Z 136 " =    2.343
peak=   -3.637 closest distance to " O   HOH Z  15 " =    1.609
peak=   -3.626 closest distance to " O   HOH Z 222 " =    1.269
peak=   -3.622 closest distance to " N   ARG A 275 " =    1.027
peak=   -3.615 closest distance to " C   THR A 279 " =    1.127
peak=   -3.601 closest distance to " O   HOH Z  46 " =    0.935
peak=   -3.597 closest distance to " ND2 ASN A  60 " =    1.515
peak=   -3.595 closest distance to " O   HOH Z 132 " =    1.460
peak=   -3.593 closest distance to " O   HOH Z   7 " =    1.129
peak=   -3.593 closest distance to " NE2 GLN A  88 " =    0.847
peak=   -3.592 closest distance to " O   HOH Z 369 " =    2.394
peak=   -3.581 closest distance to " NH2 ARG A  36 " =    1.157
peak=   -3.578 closest distance to " O   HOH Z 290 " =    0.920
peak=   -3.555 closest distance to " O   VAL A 121 " =    0.919
peak=   -3.545 closest distance to " CA  VAL A 197 " =    0.988
peak=   -3.541 closest distance to " O   HOH Z 384 " =    1.762
peak=   -3.540 closest distance to " O   HOH Z 377 " =    0.775
peak=   -3.533 closest distance to " C   SER A 271 " =    1.298
peak=   -3.531 closest distance to " OE1 GLN A  88 " =    1.021
peak=   -3.522 closest distance to " O   HOH Z 119 " =    2.072
peak=   -3.516 closest distance to " O   HOH Z 185 " =    2.383
peak=   -3.509 closest distance to " CH2 TRP A 150 " =    1.107
peak=   -3.508 closest distance to " N   ALA A  43 " =    2.703
peak=   -3.508 closest distance to " O  BHOH Z 338 " =    1.218
peak=   -3.504 closest distance to " C   GLY A 133 " =    1.211
peak=   -3.498 closest distance to " O   HOH Z  19 " =    2.296
peak=   -3.494 closest distance to " O   ALA A 256 " =    1.596
peak=   -3.492 closest distance to " O   PRO A 198 " =    1.316
peak=   -3.492 closest distance to " CD2 HIS A 115 " =    1.032
peak=   -3.491 closest distance to " CD  GLU A 236 " =    0.979
peak=   -3.488 closest distance to " CE3 TRP A  70 " =    1.740
peak=   -3.478 closest distance to " CD  GLN A  77 " =    0.804
peak=   -3.476 closest distance to " O   HOH Z  29 " =    1.264
peak=   -3.475 closest distance to " CE  MET A 105 " =    2.067
peak=   -3.468 closest distance to " O   HOH Z 275 " =    1.470
peak=   -3.454 closest distance to " OH  TYR A 169 " =    0.921
peak=   -3.445 closest distance to " O   HOH Z 417 " =    5.986
peak=   -3.443 closest distance to " O   HOH Z 124 " =    1.422
peak=   -3.438 closest distance to " O   HOH Z   5 " =    1.652
peak=   -3.437 closest distance to " N   VAL A  72 " =    1.117
peak=   -3.437 closest distance to " O   HOH Z  20 " =    0.833
peak=   -3.435 closest distance to " NH2BARG A 145 " =    2.331
peak=   -3.434 closest distance to " OE1 GLN A  58 " =    1.225
peak=   -3.433 closest distance to " O   HOH Z 265 " =    1.471
peak=   -3.428 closest distance to " N   GLN A  58 " =    1.819
peak=   -3.424 closest distance to " NZ  LYS A  76 " =    2.135
peak=   -3.415 closest distance to " O   HOH Z 200 " =    1.291
peak=   -3.412 closest distance to " NE  ARG A 156 " =    1.861
peak=   -3.409 closest distance to " O   HOH Z 234 " =    4.107
peak=   -3.408 closest distance to " CG  GLU A   2 " =    1.683
peak=   -3.405 closest distance to " CD  LYS A 289 " =    2.407
peak=   -3.404 closest distance to " O  BHOH Z  74 " =    1.725
peak=   -3.403 closest distance to " CA  ALA A 137 " =    2.591
peak=   -3.403 closest distance to " O   HOH Z 252 " =    1.312
peak=   -3.398 closest distance to " O   HOH Z  39 " =    1.750
peak=   -3.395 closest distance to " O   HOH Z 110 " =    1.200
peak=   -3.391 closest distance to " O   MET A  40 " =    2.818
peak=   -3.388 closest distance to " O   HOH Z 388 " =    1.644
peak=   -3.381 closest distance to " CZ  TYR A 169 " =    1.684
peak=   -3.376 closest distance to " O   HOH Z 120 " =    1.594
peak=   -3.371 closest distance to " O   HOH Z 423 " =    2.516
peak=   -3.371 closest distance to " O   HOH Z 151 " =    1.533
peak=   -3.361 closest distance to " N   THR A 235 " =    1.276
peak=   -3.356 closest distance to " O   HOH Z  25 " =    2.174
peak=   -3.354 closest distance to " ND2 ASN A  60 " =    1.456
peak=   -3.353 closest distance to " OE2 GLU A 277 " =    2.765
peak=   -3.352 closest distance to " O   HOH Z 166 " =    1.119
peak=   -3.350 closest distance to " O   HOH Z 251 " =    1.424
peak=   -3.348 closest distance to " OG BSER A 210 " =    1.084
peak=   -3.344 closest distance to " O   HOH Z 231 " =    1.595
peak=   -3.343 closest distance to " CG2 VAL A 296 " =    1.095
peak=   -3.342 closest distance to " CG  GLN A 103 " =    2.335
peak=   -3.340 closest distance to " CB  PRO A 163 " =    2.858
peak=   -3.338 closest distance to " OG  SER A  87 " =    1.548
peak=   -3.336 closest distance to " SG  CYS A 260 " =    2.514
peak=   -3.335 closest distance to " N   ASN A  60 " =    1.632
peak=   -3.334 closest distance to " CG2 THR A 279 " =    5.659
peak=   -3.332 closest distance to " CB  ASP A 162 " =    2.602
peak=   -3.329 closest distance to " O   HOH Z 407 " =    1.660
peak=   -3.328 closest distance to " C   ALA A 165 " =    1.925
peak=   -3.327 closest distance to " N   ARG A 275 " =    1.297
peak=   -3.326 closest distance to " C   PRO A 213 " =    1.428
peak=   -3.325 closest distance to " O   VAL A  67 " =    2.732
peak=   -3.324 closest distance to " CD1 LEU A 228 " =    2.349
peak=   -3.314 closest distance to " N   GLY A  75 " =    1.206
peak=   -3.310 closest distance to " CG  GLN A  73 " =    0.823
peak=   -3.305 closest distance to " CD1 ILE A 109 " =    1.116
peak=   -3.303 closest distance to " O   HOH Z 210 " =    0.853
peak=   -3.292 closest distance to " CB  PRO A 280 " =    2.284
peak=   -3.287 closest distance to " CA  GLU A 277 " =    1.325
peak=   -3.285 closest distance to " O   HOH Z 131 " =    0.873
peak=   -3.284 closest distance to " CE2 TYR A  30 " =    2.647
peak=   -3.280 closest distance to " O   HOH Z 402 " =    1.153
peak=   -3.280 closest distance to " O   HOH Z 265 " =    1.453
peak=   -3.278 closest distance to " CD1 LEU A  25 " =    2.633
peak=   -3.274 closest distance to " O   HOH Z 109 " =    3.448
peak=   -3.273 closest distance to " NE  ARG A  24 " =    0.996
peak=   -3.267 closest distance to " O   HOH Z 422 " =    0.984
peak=   -3.263 closest distance to " O   HOH Z 126 " =    1.853
peak=   -3.261 closest distance to " O   ALA A   1 " =    2.051
peak=   -3.254 closest distance to " NH2 ARG A  79 " =    1.930
peak=   -3.253 closest distance to " OG1 THR A  82 " =    2.257
peak=   -3.252 closest distance to " O   HOH Z  92 " =    1.388
peak=   -3.250 closest distance to " CE  MET A 105 " =    2.212
peak=   -3.245 closest distance to " O   HOH Z 253 " =    1.953
peak=   -3.236 closest distance to " O   HOH Z 171 " =    2.548
peak=   -3.235 closest distance to " O   SER A  32 " =    1.049
peak=   -3.235 closest distance to " N   SER A   3 " =    2.546
peak=   -3.228 closest distance to " O   HOH Z 424 " =    2.817
peak=   -3.224 closest distance to " CD2 LEU A 167 " =    1.780
peak=   -3.223 closest distance to " CD  PRO A 243 " =    1.735
peak=   -3.221 closest distance to " O   PHE A  59 " =    2.317
peak=   -3.221 closest distance to " CD2 LEU A 255 " =    1.682
peak=   -3.216 closest distance to " CD2 TYR A 293 " =    1.743
peak=   -3.216 closest distance to " O   HOH Z 432 " =    1.063
peak=   -3.215 closest distance to " CB  SER A 146 " =    2.022
peak=   -3.212 closest distance to " O   HOH Z 198 " =    1.185
peak=   -3.209 closest distance to " OD1 ASP A 298 " =    2.244
peak=   -3.207 closest distance to " O   HOH Z 252 " =    4.269
peak=   -3.207 closest distance to " CG  ARG A 269 " =    2.348
peak=   -3.202 closest distance to " NE1 TRP A 150 " =    2.107
peak=   -3.200 closest distance to " CD1 TYR A 247 " =    2.191
peak=   -3.200 closest distance to " O   VAL A 197 " =    1.342
peak=   -3.197 closest distance to " CD2 LEU A 237 " =    2.723
peak=   -3.191 closest distance to " CZ  ARG A 259 " =    0.928
peak=   -3.190 closest distance to " CD  GLN A  58 " =    1.172
peak=   -3.190 closest distance to " O   ALA A   8 " =    1.683
peak=   -3.189 closest distance to " O   TRP A 179 " =    1.646
peak=   -3.188 closest distance to " OD1 ASN A  69 " =    1.887
peak=   -3.174 closest distance to " O   HOH Z 272 " =    1.052
peak=   -3.173 closest distance to " O   HOH Z 252 " =    3.832
peak=   -3.173 closest distance to " CD  GLN A 223 " =    0.880
peak=   -3.172 closest distance to " O   HOH Z 308 " =    1.545
peak=   -3.171 closest distance to " O   ASN A 301 " =    0.962
peak=   -3.170 closest distance to " O   HOH Z  71 " =    1.359
peak=   -3.169 closest distance to " O   TRP A  92 " =    2.120
peak=   -3.167 closest distance to " OD2 ASP A 171 " =    1.883
peak=   -3.163 closest distance to " O   HOH Z 120 " =    0.902
peak=   -3.162 closest distance to " CD1 LEU A   5 " =    2.002
peak=   -3.149 closest distance to " O   HOH Z 348 " =    2.395
peak=   -3.148 closest distance to " O   HOH Z 360 " =    2.477
peak=   -3.148 closest distance to " CE2 PHE A 218 " =    2.498
peak=   -3.148 closest distance to " OG ASER A 134 " =    1.242
peak=   -3.147 closest distance to " O   HOH Z 137 " =    1.566
peak=   -3.143 closest distance to " O   HOH Z 103 " =    1.956
peak=   -3.132 closest distance to " O   HOH Z 111 " =    1.040
peak=   -3.131 closest distance to " ND2 ASN A  45 " =    1.109
peak=   -3.130 closest distance to " O   HOH Z 246 " =    1.183
peak=   -3.129 closest distance to " NE2 GLN A 194 " =    2.404
peak=   -3.118 closest distance to " O   HOH Z 105 " =    3.100
peak=   -3.118 closest distance to " O   HOH Z 150 " =    1.436
peak=   -3.116 closest distance to " O   VAL A 125 " =    2.258
peak=   -3.114 closest distance to " O   HOH Z  30 " =    2.005
peak=   -3.104 closest distance to " O   HOH Z  57 " =    0.863
peak=   -3.099 closest distance to " O   HOH Z 165 " =    1.743
peak=   -3.097 closest distance to " O   HOH Z 155 " =    3.316
peak=   -3.094 closest distance to " C   THR A 264 " =    1.445
peak=   -3.090 closest distance to " CA  ALA A 114 " =    1.079
peak=   -3.085 closest distance to " O   HOH Z  56 " =    1.192
peak=   -3.075 closest distance to " SG ACYS A 201 " =    2.357
peak=   -3.074 closest distance to " O   HOH Z 396 " =    1.534
peak=   -3.071 closest distance to " CG  GLN A  11 " =    1.413
peak=   -3.069 closest distance to " CB  ALA A  10 " =    2.191
peak=   -3.068 closest distance to " NH2 ARG A 159 " =    2.321
peak=   -3.036 closest distance to " CG  ARG A 219 " =    2.316

================= 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    :  0.4935 0.4828   6.297316e+00   6.278858e+00
   1_bss:  0.4859 0.4772   6.291258e+00   6.272651e+00
   1_xyz:  0.4219 0.4345   6.219200e+00   6.232087e+00
   1_adp:  0.3808 0.4215   6.160739e+00   6.215016e+00
   1_occ:  0.3808 0.4208   6.160032e+00   6.214748e+00
   2_bss:  0.3783 0.4159   6.161211e+00   6.214371e+00
   2_xyz:  0.3263 0.3892   6.065328e+00   6.170207e+00
   2_adp:  0.3169 0.3828   6.051769e+00   6.161319e+00
   2_occ:  0.3166 0.3832   6.051429e+00   6.161450e+00
   3_bss:  0.3167 0.3825   6.052689e+00   6.162052e+00
   3_xyz:  0.2607 0.3151   5.872395e+00   6.015225e+00
   3_adp:  0.2447 0.3096   5.835891e+00   5.999710e+00
   3_occ:  0.2447 0.3098   5.835550e+00   5.999869e+00
   4_bss:  0.2444 0.3095   5.836326e+00   5.999031e+00
   4_xyz:  0.1900 0.2486   5.605081e+00   5.806251e+00
   4_adp:  0.1665 0.2178   5.482737e+00   5.692537e+00
   4_occ:  0.1664 0.2180   5.482731e+00   5.693065e+00
   5_bss:  0.1663 0.2171   5.484138e+00   5.692016e+00
   5_xyz:  0.1418 0.1904   5.347556e+00   5.567625e+00
   5_adp:  0.1338 0.1808   5.296135e+00   5.514736e+00
   5_occ:  0.1337 0.1806   5.295492e+00   5.514207e+00
   5_bss:  0.1339 0.1807   5.295554e+00   5.514434e+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:  0.312   2.686   6.342  12.591   7.340   0.000   0.000   0.000
   1_xyz:  0.312   2.686   6.342  12.591   7.340   0.000   0.000   0.000
   1_adp:  0.312   2.686   6.342  12.591   7.340   0.000   0.000   0.000
   1_occ:  0.312   2.686   6.342  12.591   7.340   0.000   0.000   0.000
   2_bss:  0.301  28.949   2.556   7.601   4.070   0.000   0.000   0.000
   2_xyz:  0.301  28.949   2.556   7.601   4.070   0.000   0.000   0.000
   2_adp:  0.301  28.949   2.556   7.601   4.070   0.000   0.000   0.000
   2_occ:  0.301  28.949   2.556   7.601   4.070   0.000   0.000   0.000
   3_bss:  0.307  46.892   2.057   5.947   3.106   0.000   0.000   0.000
   3_xyz:  0.307  46.892   2.057   5.947   3.106   0.000   0.000   0.000
   3_adp:  0.307  46.892   2.057   5.947   3.106   0.000   0.000   0.000
   3_occ:  0.307  46.892   2.057   5.947   3.106   0.000   0.000   0.000
   4_bss:  0.321  46.892   1.540   4.300   2.526   0.000   0.000   0.000
   4_xyz:  0.321  46.892   1.540   4.300   2.526   0.000   0.000   0.000
   4_adp:  0.321  46.892   1.540   4.300   2.526   0.000   0.000   0.000
   4_occ:  0.321  46.892   1.540   4.300   2.526   0.000   0.000   0.000
   5_bss:  0.322  46.892   1.184   3.025   2.322   0.000   0.000   0.000
   5_xyz:  0.322  46.892   1.184   3.025   2.322   0.000   0.000   0.000
   5_adp:  0.322  46.892   1.184   3.025   2.322   0.000   0.000   0.000
   5_occ:  0.322  46.892   1.184   3.025   2.322   0.000   0.000   0.000
   5_bss:  0.323  54.665  -0.886   0.590   0.296   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  59.524 0.4003  0.4637    73190.647
   1_bss:  59.982 0.3926  0.5774    71530.045
   1_xyz:  51.875 0.4961  0.7204    57722.002
   1_adp:  48.855 0.5340  0.8288    52674.829
   1_occ:  48.791 0.5348  0.8297    52584.583
   2_bss:  48.430 0.5393  0.7354    52162.239
   2_xyz:  44.288 0.5904  0.8038    44941.344
   2_adp:  43.107 0.6052  0.8196    43553.827
   2_occ:  43.108 0.6052  0.8189    43545.875
   3_bss:  42.984 0.6067  0.7931    43454.417
   3_xyz:  33.620 0.7167  0.9153    27482.304
   3_adp:  32.804 0.7259  0.9218    26310.431
   3_occ:  32.804 0.7259  0.9216    26305.231
   4_bss:  32.747 0.7266  0.8943    26252.149
   4_xyz:  24.994 0.8103  0.9665    15814.178
   4_adp:  21.257 0.8491  0.9812    12183.771
   4_occ:  21.271 0.8490  0.9812    12218.459
   5_bss:  21.219 0.8496  0.9614    12190.976
   5_xyz:  18.090 0.8794  0.9794     9198.303
   5_adp:  16.780 0.8917  0.9815     8338.510
   5_occ:  16.761 0.8919  0.9816     8334.063
   5_bss:  16.724 0.8923  0.9675     8316.032
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.4002e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.4002e+01
   1_xyz:   1.695  0.013  0.107 18.241  0.007  4.122   1.4338e-01
   1_adp:   1.695  0.013  0.107 18.241  0.007  4.122   1.4338e-01
   1_occ:   1.695  0.013  0.107 18.241  0.007  4.122   1.4338e-01
   2_bss:   1.695  0.013  0.107 18.241  0.007  4.122   1.4338e-01
   2_xyz:   1.211  0.008  0.079 16.541  0.004  4.109   8.5910e-02
   2_adp:   1.211  0.008  0.079 16.541  0.004  4.109   8.5910e-02
   2_occ:   1.211  0.008  0.079 16.541  0.004  4.109   8.5910e-02
   3_bss:   1.211  0.008  0.079 16.541  0.004  4.109   8.5910e-02
   3_xyz:   1.263  0.010  0.090 15.865  0.005  4.109   9.3242e-02
   3_adp:   1.263  0.010  0.090 15.865  0.005  4.109   9.3242e-02
   3_occ:   1.263  0.010  0.090 15.865  0.005  4.109   9.3242e-02
   4_bss:   1.263  0.010  0.090 15.865  0.005  4.109   9.3242e-02
   4_xyz:   1.229  0.010  0.083 15.735  0.005  4.127   8.9901e-02
   4_adp:   1.229  0.010  0.083 15.735  0.005  4.127   8.9901e-02
   4_occ:   1.229  0.010  0.083 15.735  0.005  4.127   8.9901e-02
   5_bss:   1.229  0.010  0.083 15.735  0.005  4.127   8.9901e-02
   5_xyz:   1.064  0.008  0.081 15.412  0.004  4.125   6.7405e-02
   5_adp:   1.064  0.008  0.081 15.412  0.004  4.125   6.7405e-02
   5_occ:   1.064  0.008  0.081 15.412  0.004  4.125   6.7405e-02
   5_bss:   1.064  0.008  0.081 15.412  0.004  4.125   6.7405e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.947   6.9995e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.947   6.9995e+00
   1_xyz:  14.712  0.115  0.502 87.422  0.046  2.189   9.9637e-02
   1_adp:  14.712  0.115  0.502 87.422  0.046  2.189   9.9637e-02
   1_occ:  14.712  0.115  0.502 87.422  0.046  2.189   9.9637e-02
   2_bss:  14.712  0.115  0.502 87.422  0.046  2.189   9.9637e-02
   2_xyz:   7.632  0.069  0.235 86.941  0.026  2.005   5.5389e-02
   2_adp:   7.632  0.069  0.235 86.941  0.026  2.005   5.5389e-02
   2_occ:   7.632  0.069  0.235 86.941  0.026  2.005   5.5389e-02
   3_bss:   7.632  0.069  0.235 86.941  0.026  2.005   5.5389e-02
   3_xyz:   8.298  0.129  0.384 86.059  0.033  2.262   1.0424e-01
   3_adp:   8.298  0.129  0.384 86.059  0.033  2.262   1.0424e-01
   3_occ:   8.298  0.129  0.384 86.059  0.033  2.262   1.0424e-01
   4_bss:   8.298  0.129  0.384 86.059  0.033  2.262   1.0424e-01
   4_xyz:   7.670  0.079  0.317 89.141  0.046  2.140   8.7119e-02
   4_adp:   7.670  0.079  0.317 89.141  0.046  2.140   8.7119e-02
   4_occ:   7.670  0.079  0.317 89.141  0.046  2.140   8.7119e-02
   5_bss:   7.670  0.079  0.317 89.141  0.046  2.140   8.7119e-02
   5_xyz:   7.322  0.047  0.485 83.982  0.037  2.237   4.5275e-02
   5_adp:   7.322  0.047  0.485 83.982  0.037  2.237   4.5275e-02
   5_occ:   7.322  0.047  0.485 83.982  0.037  2.237   4.5275e-02
   5_bss:   7.322  0.047  0.485 83.982  0.037  2.237   4.5275e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp:  67.72   0.00  13.66  56.89   0.00  11.85  67.72   0.00  23.49
   1_occ:  67.72   0.00  13.66  56.89   0.00  11.85  67.72   0.00  23.49
   2_bss:  67.72   0.00  13.66  56.89   0.00  11.85  67.72   0.00  23.49
   2_xyz:  67.72   0.00  13.66  56.89   0.00  11.85  67.72   0.00  23.49
   2_adp:  82.04   0.00  13.55  63.41   0.00  11.36  82.04   0.00  25.46
   2_occ:  82.04   0.00  13.55  63.41   0.00  11.36  82.04   0.00  25.46
   3_bss:  82.04   0.00  13.55  63.41   0.00  11.36  82.04   0.00  25.46
   3_xyz:  82.04   0.00  13.55  63.41   0.00  11.36  82.04   0.00  25.46
   3_adp:  83.89   0.00  13.87  63.78   0.00  11.08  83.89   0.00  29.05
   3_occ:  83.89   0.00  13.87  63.78   0.00  11.08  83.89   0.00  29.05
   4_bss:  83.89   0.00  13.87  63.78   0.00  11.08  83.89   0.00  29.05
   4_xyz:  83.89   0.00  13.87  63.78   0.00  11.08  83.89   0.00  29.05
   4_adp:  85.38   0.00  13.81  81.06   0.00   9.95  85.38   2.05  34.81
   4_occ:  85.38   0.00  13.81  81.06   0.00   9.95  85.38   2.05  34.81
   5_bss:  85.38   0.00  13.81  81.06   0.00   9.95  85.38   2.05  34.81
   5_xyz:  85.38   0.00  13.81  81.06   0.00   9.95  85.38   2.05  34.81
   5_adp:  87.91   0.00  13.95  83.39   0.00   9.54  87.91   2.31  37.95
   5_occ:  87.91   0.00  13.95  83.39   0.00   9.54  87.91   2.31  37.95
   5_bss:  89.67   1.76  15.71  85.15   1.76  11.30  89.67   4.06  39.71
------------------------------------------------------------------------
 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:    1.068    0.019    0.408
   1_adp:    1.068    0.019    0.408
   1_occ:    1.068    0.019    0.408
   2_bss:    1.068    0.019    0.408
   2_xyz:    1.898    0.032    0.538
   2_adp:    1.898    0.032    0.538
   2_occ:    1.898    0.032    0.538
   3_bss:    1.898    0.032    0.538
   3_xyz:    1.718    0.076    0.689
   3_adp:    1.718    0.076    0.689
   3_occ:    1.718    0.076    0.689
   4_bss:    1.718    0.076    0.689
   4_xyz:    1.880    0.112    0.830
   4_adp:    1.880    0.112    0.830
   4_occ:    1.880    0.112    0.830
   5_bss:    1.880    0.112    0.830
   5_xyz:    2.001    0.026    0.874
   5_adp:    2.001    0.026    0.874
   5_occ:    2.001    0.026    0.874
   5_bss:    2.001    0.026    0.874
------------------------------------------------------------------------

CPU time actual refinement: 353.14


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_718/model_refine_001.pdb
n_use            =  2823
n_use_u_iso      =  2823
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  106
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  2823

Writing 2mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_718/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_718/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_718/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_718/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 352.97 
  Macro-tasks:
    bulk solvent and scale       = 41.35  
    individual site refinement   = 146.08 
    weights calculation          = 33.07  
    collect and process          = 6.47   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 227.11 
  Micro-tasks:
    mask                            = 3.07   
    f_calc                          = 111.56 
    alpha_beta                      = 8.30   
    target                          = 1.13   
    gradients_wrt_atomic_parameters = 121.74 
    fmodel                         = 7.56   
    r_factors                      = 0.19   
    phase_errors                   = 10.09  
    foms                           = 0.23   
    TOTAL for micro-tasks          = 263.87 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.959 micro seconds
Total CPU time: 6.11 minutes
from_scatterers_fft:    656 calls, 111.24 s
gradients_fft:          601 calls, 108.35 s

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

# Date 2008-01-16 Time 02:15:49 PST -0800 (1200478549.11 s)
Start R-work = 0.4935, R-free = 0.4828 (no bulk solvent and anisotropic scale)
Final R-work = 0.1499, R-free = 0.1961 (no bulk solvent and anisotropic scale)

Start R-work = 0.4859, R-free = 0.4772
Final R-work = 0.1339, R-free = 0.1807