# Date 2008-01-16 Time 03:11:06 PST -0800 (1200481866.38 s)
#phil __OFF__

Command line arguments: "../1135.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 12560
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1135

-------------------------------------------------------------------------------
  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: (71.655, 46.6953, 85.0941, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.26, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 46.6953, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1461 1.97112
Completeness in resolution range: 0.944003
Completeness with d_max=infinity: 0.941191

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1461
                             d_min =   1.9711

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: (71.655, 46.6953, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1461 1.97112
Completeness in resolution range: 0.944003
Completeness with d_max=infinity: 0.941191

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1465 -  4.2189 [2168/2197]  1955   213   9.8%
  bin  2:  4.2189 -  3.3607 [2098/2114]  1885   213  10.2%
  bin  3:  3.3607 -  2.9394 [2053/2072]  1844   209  10.2%
  bin  4:  2.9394 -  2.6723 [2053/2083]  1857   196   9.5%
  bin  5:  2.6723 -  2.4816 [2044/2063]  1837   207  10.1%
  bin  6:  2.4816 -  2.3359 [2029/2054]  1819   210  10.3%
  bin  7:  2.3359 -  2.2193 [2004/2038]  1805   199   9.9%
  bin  8:  2.2193 -  2.1229 [2002/2032]  1802   200  10.0%
  bin  9:  2.1229 -  2.0414 [2007/2049]  1811   196   9.8%
  bin 10:  2.0414 -  1.9711 [1131/2049]  1015   116  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1135/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:
        1.81 -     2.42: 25
        2.42 -     3.04: 2197
        3.04 -     3.66: 4706
        3.66 -     4.28: 9063
        4.28 -     4.90: 12352
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 107 " - " O   HOH Z 340 "  1.855 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 113 " - " O   HOH Z 350 "  2.024 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 341 "  2.024 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 208 " - " O   HOH Z 342 "  2.089 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28338 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_1135/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1135/model_refine_001.geo

CPU time processing inputs: 9.22


============================ 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 = 71.655 46.69535 85.09415 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  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: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4662   r_free= 0.4561   ksol= 0.00   Bsol= 0.00   scale= 0.802    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.265558                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1465 -  4.7061 0.99   1410  159 0.3874 0.3921      6.5683      6.5581|
|  2:  4.7061 -  3.7541 0.99   1362  145 0.3785 0.3914      6.7509      6.7862|
|  3:  3.7541 -  3.2851 0.99   1327  151 0.4271 0.3848      6.6318      6.6482|
|  4:  3.2851 -  2.9873 0.99   1337  151 0.4413 0.4358      6.4981      6.4601|
|  5:  2.9873 -  2.7745 0.99   1316  146 0.4887 0.5052      6.3521      6.3589|
|  6:  2.7745 -  2.6118 0.99   1313  149 0.4922 0.5007      6.2643      6.2581|
|  7:  2.6118 -  2.4816 0.99   1313  137 0.5228 0.4794      6.2581      6.1825|
|  8:  2.4816 -  2.3740 0.98   1290  150 0.5198 0.4698      6.1605       6.169|
|  9:  2.3740 -  2.2830 0.98   1301  146 0.5034 0.4714      6.1138      6.0601|
| 10:  2.2830 -  2.2044 0.99   1284  141 0.5102 0.5190      6.0829      6.1025|
| 11:  2.2044 -  2.1357 0.99   1300  138 0.5168 0.4985      6.0381       6.021|
| 12:  2.1357 -  2.0748 0.97   1265  145 0.4981 0.5539      5.9456      6.0055|
| 13:  2.0748 -  2.0203 0.95   1242  143 0.5393 0.4852      5.8865      5.8002|
| 14:  2.0203 -  1.9711 0.43    570   58 0.5413 0.5336      5.8291      5.8623|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1465 -  4.7061  1410   159  0.70  34.58   0.80     0.74      71449.54|
|  2:  4.7061 -  3.7541  1362   145  0.72  33.37   0.89     0.79      97546.13|
|  3:  3.7541 -  3.2851  1327   151  0.62  42.09   0.84     0.75     104399.32|
|  4:  3.2851 -  2.9873  1337   151  0.54  48.48   0.82     0.66      95944.75|
|  5:  2.9873 -  2.7745  1316   146  0.44  56.53   0.74     0.53      80027.51|
|  6:  2.7745 -  2.6118  1313   149  0.42  58.31   0.74     0.50      69787.13|
|  7:  2.6118 -  2.4816  1313   137  0.42  58.34   0.74     0.47      59857.54|
|  8:  2.4816 -  2.3740  1290   150  0.43  57.42   0.71     0.51      53331.68|
|  9:  2.3740 -  2.2830  1301   146  0.44  57.11   0.75     0.51      47305.61|
| 10:  2.2830 -  2.2044  1284   141  0.42  58.53   0.75     0.49      45066.08|
| 11:  2.2044 -  2.1357  1300   138  0.37  62.14   0.77     0.45      43958.88|
| 12:  2.1357 -  2.0748  1265   145  0.33  65.62   0.76     0.40      42604.55|
| 13:  2.0748 -  2.0203  1242   143  0.29  68.46   0.74     0.37      38065.08|
| 14:  2.0203 -  1.9711   570    58  0.32  66.54   0.69     0.36      31146.48|
|alpha:            min =        0.36 max =            0.79 mean =         0.55|
|beta:             min =    31146.48 max =       104399.32 mean =     64675.91|
|figures of merit: min =        0.00 max =            1.00 mean =         0.47|
|phase err.(work): min =        0.00 max =           89.99 mean =        54.04|
|phase err.(test): min =        0.00 max =           89.84 mean =        54.14|
|-----------------------------------------------------------------------------|

============================== 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 = 12.437115             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 78.359   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.051958              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 76.941   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        2 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       23 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      169 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      695 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1510 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2645 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3920 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5081 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6563 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7740 |
|-----------------------------------------------------------------------------|
|-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 |       53.681 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.090    4.900  1.196 |       1.724 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.921)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.921)------------------------------------------|
|    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: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4716   r_free= 0.4638   ksol= 0.00   Bsol= 0.00   scale= 0.772    |
|                                                                             |
| 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:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.268402                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4576   r_free= 0.4474   ksol= 0.35   Bsol= 20.00   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (9.27,7.55,8.11,0.00,0.00,0.00); trace/3= 8.31                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.70 A                  |
| x-ray target function (ml) for work reflections: 6.260922                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.795372             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 80.021   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.925477              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 77.758   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4576      final r-factor (work) = 0.3690          |
| start r-factor (free) = 0.4474      final r-factor (free) = 0.3958          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 87.4988 = 10.80 * 0.50 * 6.2652 + 1.00 * 53.6813                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 33.3834 = 10.80 * 0.50 * 6.1593 + 1.00 * 0.1372                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3690      final r-factor (work) = 0.3195          |
| start r-factor (free) = 0.3958      final r-factor (free) = 0.3713          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.7147 = 0.93 * 1.00 * 6.1593 + 1.00 * 0.0144                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.6154 = 0.93 * 1.00 * 6.0528 + 1.00 * 0.0137                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.921)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    85.50   12.19    None  None   None       |
|    all(noH): 2823   0      0.00    85.50   12.19    None  None   None       |
|    Sol.    : 438    0      0.00    75.33   27.90    None  None   None       |
|    Mac.    : 2385   0      0.00    85.50   9.31     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 -   8.550: 1442   |   5:    42.748 -  51.297:   55        |
|      1:     8.550 -  17.099:  720   |   6:    51.297 -  59.847:   25        |
|      2:    17.099 -  25.649:  316   |   7:    59.847 -  68.396:    6        |
|      3:    25.649 -  34.198:  163   |   8:    68.396 -  76.946:    3        |
|      4:    34.198 -  42.748:   91   |   9:    76.946 -  85.495:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3195 r_free = 0.3713             target_work(ml) = 6.025         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3187 r_free = 0.3718             target_work(ml) = 6.024         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3187   r_free= 0.3718   ksol= 0.35   Bsol= 20.00   scale= 1.092   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (9.27,7.55,8.11,0.00,0.00,0.00); trace/3= 8.31                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.46 A                  |
| x-ray target function (ml) for work reflections: 6.024291                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3154   r_free= 0.3678   ksol= 0.32   Bsol= 36.93   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.49,3.91,5.29,0.00,0.00,0.00); trace/3= 4.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.47 A                  |
| x-ray target function (ml) for work reflections: 6.023720                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.175529              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.046   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.428583              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 136.190  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3154      final r-factor (work) = 0.2150          |
| start r-factor (free) = 0.3678      final r-factor (free) = 0.2714          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.8439 = 7.18 * 0.50 * 6.0502 + 1.00 * 0.1372                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.1667 = 7.18 * 0.50 * 5.8777 + 1.00 * 0.0789                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2150      final r-factor (work) = 0.1917          |
| start r-factor (free) = 0.2714      final r-factor (free) = 0.2466          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5329 = 0.43 * 1.00 * 5.8777 + 1.00 * 0.0139                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.4314 = 0.43 * 1.00 * 5.6482 + 1.00 * 0.0107                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.921)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    80.79   12.35    None  None   None       |
|    all(noH): 2823   0      0.00    80.79   12.35    None  None   None       |
|    Sol.    : 438    0      0.89    75.05   33.25    None  None   None       |
|    Mac.    : 2385   0      0.00    80.79   8.51     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 -   8.079: 1504   |   5:    40.393 -  48.472:  101        |
|      1:     8.079 -  16.157:  687   |   6:    48.472 -  56.550:   49        |
|      2:    16.157 -  24.236:  203   |   7:    56.550 -  64.629:   10        |
|      3:    24.236 -  32.315:  124   |   8:    64.629 -  72.708:    6        |
|      4:    32.315 -  40.393:  136   |   9:    72.708 -  80.786:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1917 r_free = 0.2466             target_work(ml) = 5.601         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1915 r_free = 0.2466             target_work(ml) = 5.601         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1915   r_free= 0.2466   ksol= 0.32   Bsol= 36.93   scale= 1.048   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.49,3.91,5.29,0.00,0.00,0.00); trace/3= 4.90                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.601112                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1899   r_free= 0.2435   ksol= 0.32   Bsol= 47.72   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.34,2.46,3.53,0.00,0.00,0.00); trace/3= 3.11                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.599172                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.181476              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.901  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.909162              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 131.590  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1899      final r-factor (work) = 0.1407          |
| start r-factor (free) = 0.2435      final r-factor (free) = 0.1864          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.9087 = 4.18 * 0.50 * 5.6582 + 1.00 * 0.0790                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.5350 = 4.18 * 0.50 * 5.4827 + 1.00 * 0.0723                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1407      final r-factor (work) = 0.1292          |
| start r-factor (free) = 0.1864      final r-factor (free) = 0.1766          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9952 = 0.91 * 1.00 * 5.4827 + 1.00 * 0.0106                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8238 = 0.91 * 1.00 * 5.2915 + 1.00 * 0.0130                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.921)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    89.69   13.10    None  None   None       |
|    all(noH): 2823   0      0.00    89.69   13.10    None  None   None       |
|    Sol.    : 438    0      2.17    83.58   37.67    None  None   None       |
|    Mac.    : 2385   0      0.00    89.69   8.59     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.969: 1673   |   5:    44.847 -  53.817:   97        |
|      1:     8.969 -  17.939:  584   |   6:    53.817 -  62.786:   61        |
|      2:    17.939 -  26.908:  164   |   7:    62.786 -  71.755:   28        |
|      3:    26.908 -  35.878:  109   |   8:    71.755 -  80.725:    5        |
|      4:    35.878 -  44.847:   98   |   9:    80.725 -  89.694:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1292 r_free = 0.1766             target_work(ml) = 5.262         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1291 r_free = 0.1763             target_work(ml) = 5.261         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1291   r_free= 0.1763   ksol= 0.32   Bsol= 47.72   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.34,2.46,3.53,0.00,0.00,0.00); trace/3= 3.11                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.261475                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1290   r_free= 0.1760   ksol= 0.33   Bsol= 51.30   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.62,2.00,2.88,0.00,0.00,0.00); trace/3= 2.50                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.261630                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.202167              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 110.525  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.156706              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 132.923  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1290      final r-factor (work) = 0.1173          |
| start r-factor (free) = 0.1760      final r-factor (free) = 0.1657          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.5508 = 3.20 * 0.50 * 5.2955 + 1.00 * 0.0723                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4372 = 3.20 * 0.50 * 5.2230 + 1.00 * 0.0747                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1173      final r-factor (work) = 0.1181          |
| start r-factor (free) = 0.1657      final r-factor (free) = 0.1632          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.8314 = 0.16 * 1.00 * 5.2230 + 1.00 * 0.0129                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.8231 = 0.16 * 1.00 * 5.1953 + 1.00 * 0.0090                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.921)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    86.34   12.35    None  None   None       |
|    all(noH): 2823   0      0.00    86.34   12.35    None  None   None       |
|    Sol.    : 438    0      2.27    81.57   33.76    None  None   None       |
|    Mac.    : 2385   0      0.00    86.34   8.42     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.634: 1650   |   5:    43.169 -  51.803:   78        |
|      1:     8.634 -  17.268:  625   |   6:    51.803 -  60.437:   42        |
|      2:    17.268 -  25.902:  154   |   7:    60.437 -  69.071:   14        |
|      3:    25.902 -  34.535:  141   |   8:    69.071 -  77.704:    4        |
|      4:    34.535 -  43.169:  112   |   9:    77.704 -  86.338:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1181 r_free = 0.1632             target_work(ml) = 5.186         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1179 r_free = 0.1627             target_work(ml) = 5.184         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1179   r_free= 0.1627   ksol= 0.33   Bsol= 51.30   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.62,2.00,2.88,0.00,0.00,0.00); trace/3= 2.50                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.13 A                  |
| x-ray target function (ml) for work reflections: 5.184260                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1179   r_free= 0.1625   ksol= 0.34   Bsol= 51.30   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.32,1.90,2.69,0.00,0.00,0.00); trace/3= 2.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.13 A                  |
| x-ray target function (ml) for work reflections: 5.184222                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.352032              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 145.329  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.184714              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 149.766  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1179      final r-factor (work) = 0.1151          |
| start r-factor (free) = 0.1625      final r-factor (free) = 0.1597          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.1838 = 2.35 * 0.50 * 5.1947 + 1.00 * 0.0747                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.1532 = 2.35 * 0.50 * 5.1754 + 1.00 * 0.0669                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1151      final r-factor (work) = 0.1149          |
| start r-factor (free) = 0.1597      final r-factor (free) = 0.1594          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.9649 = 0.18 * 1.00 * 5.1754 + 1.00 * 0.0089                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.9647 = 0.18 * 1.00 * 5.1656 + 1.00 * 0.0106                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 34     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.921)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    85.22   12.23    None  None   None       |
|    all(noH): 2823   0      0.00    85.22   12.23    None  None   None       |
|    Sol.    : 438    0      2.36    78.73   33.10    None  None   None       |
|    Mac.    : 2385   0      0.00    85.22   8.39     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 -   8.522: 1645   |   5:    42.610 -  51.132:   82        |
|      1:     8.522 -  17.044:  632   |   6:    51.132 -  59.653:   37        |
|      2:    17.044 -  25.566:  146   |   7:    59.653 -  68.175:   12        |
|      3:    25.566 -  34.088:  139   |   8:    68.175 -  76.697:    4        |
|      4:    34.088 -  42.610:  123   |   9:    76.697 -  85.219:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1149 r_free = 0.1594             target_work(ml) = 5.166         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1148 r_free = 0.1593             target_work(ml) = 5.165         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1148   r_free= 0.1593   ksol= 0.34   Bsol= 51.30   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.32,1.90,2.69,0.00,0.00,0.00); trace/3= 2.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.165404                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1465 -  4.7061 0.99   1410  159 0.1020 0.1363      5.4007      5.5757|
|  2:  4.7061 -  3.7541 0.99   1362  145 0.0900 0.1116      5.4694      5.6361|
|  3:  3.7541 -  3.2851 0.99   1327  151 0.1090 0.1645      5.4914      5.8926|
|  4:  3.2851 -  2.9873 0.99   1337  151 0.1246 0.1507      5.4692      5.5664|
|  5:  2.9873 -  2.7745 0.99   1316  146 0.1344 0.1705       5.334      5.5365|
|  6:  2.7745 -  2.6118 0.99   1313  149 0.1239 0.1816      5.2175      5.4802|
|  7:  2.6118 -  2.4816 0.99   1313  137 0.1310 0.1604      5.2047      5.3556|
|  8:  2.4816 -  2.3740 0.98   1290  150 0.1167 0.1797      5.0623      5.3812|
|  9:  2.3740 -  2.2830 0.98   1301  146 0.1225 0.1810      5.0593      5.3225|
| 10:  2.2830 -  2.2044 0.99   1284  141 0.1149 0.1782      4.9613      5.2302|
| 11:  2.2044 -  2.1357 0.99   1300  138 0.1187 0.1871      4.9638      5.3145|
| 12:  2.1357 -  2.0748 0.97   1265  145 0.1110 0.1565      4.8837      5.0826|
| 13:  2.0748 -  2.0203 0.95   1242  143 0.1211 0.1784      4.8031      5.0462|
| 14:  2.0203 -  1.9711 0.43    570   58 0.0998 0.1630      4.5951      4.9325|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1465 -  4.7061  1410   159  0.94   8.92   0.98     0.96       7315.25|
|  2:  4.7061 -  3.7541  1362   145  0.95   8.28   1.01     1.00       9354.06|
|  3:  3.7541 -  3.2851  1327   151  0.93  11.77   1.02     1.01      10760.48|
|  4:  3.2851 -  2.9873  1337   151  0.92  13.82   1.00     0.97      10394.19|
|  5:  2.9873 -  2.7745  1316   146  0.90  16.01   0.99     0.97       8234.40|
|  6:  2.7745 -  2.6118  1313   149  0.90  16.02   0.98     0.96       7098.00|
|  7:  2.6118 -  2.4816  1313   137  0.90  15.69   0.99     0.97       6508.27|
|  8:  2.4816 -  2.3740  1290   150  0.90  15.64   0.98     0.95       5281.95|
|  9:  2.3740 -  2.2830  1301   146  0.90  15.91   1.01     0.98       5220.34|
| 10:  2.2830 -  2.2044  1284   141  0.91  15.35   1.00     0.97       4373.48|
| 11:  2.2044 -  2.1357  1300   138  0.89  16.82   1.00     0.96       4523.45|
| 12:  2.1357 -  2.0748  1265   145  0.91  15.69   1.01     1.01       4102.86|
| 13:  2.0748 -  2.0203  1242   143  0.90  15.90   1.01     1.00       3301.08|
| 14:  2.0203 -  1.9711   570    58  0.92  14.18   0.99     0.96       2231.95|
|alpha:            min =        0.95 max =            1.01 mean =         0.98|
|beta:             min =     2231.95 max =        10760.48 mean =      6556.78|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.97 mean =        14.23|
|phase err.(test): min =        0.00 max =           88.99 mean =        13.71|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1148   r_free= 0.1592   ksol= 0.32   Bsol= 47.68   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.01,-0.38,0.39,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.165334                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.15 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1148   r_free= 0.1592   ksol= 0.32   Bsol= 47.68   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.01,-0.38,0.39,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.165334                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1465 -  4.7061 0.99   1410  159 0.1016 0.1356      5.3959      5.5708|
|  2:  4.7061 -  3.7541 0.99   1362  145 0.0895 0.1110       5.465      5.6316|
|  3:  3.7541 -  3.2851 0.99   1327  151 0.1088 0.1641      5.4893      5.8906|
|  4:  3.2851 -  2.9873 0.99   1337  151 0.1246 0.1507      5.4694      5.5665|
|  5:  2.9873 -  2.7745 0.99   1316  146 0.1347 0.1708      5.3354      5.5385|
|  6:  2.7745 -  2.6118 0.99   1313  149 0.1241 0.1820      5.2192      5.4818|
|  7:  2.6118 -  2.4816 0.99   1313  137 0.1311 0.1608       5.206      5.3568|
|  8:  2.4816 -  2.3740 0.98   1290  150 0.1168 0.1800      5.0635      5.3827|
|  9:  2.3740 -  2.2830 0.98   1301  146 0.1225 0.1807      5.0603      5.3221|
| 10:  2.2830 -  2.2044 0.99   1284  141 0.1151 0.1786      4.9626      5.2323|
| 11:  2.2044 -  2.1357 0.99   1300  138 0.1188 0.1874      4.9648       5.315|
| 12:  2.1357 -  2.0748 0.97   1265  145 0.1111 0.1568      4.8845      5.0831|
| 13:  2.0748 -  2.0203 0.95   1242  143 0.1212 0.1784      4.8041      5.0471|
| 14:  2.0203 -  1.9711 0.43    570   58 0.0998 0.1633       4.596      4.9345|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1465 -  4.7061  1410   159  0.94   8.83   0.98     0.96       7225.06|
|  2:  4.7061 -  3.7541  1362   145  0.95   8.26   1.01     1.00       9268.04|
|  3:  3.7541 -  3.2851  1327   151  0.93  11.73   1.02     1.01      10700.84|
|  4:  3.2851 -  2.9873  1337   151  0.92  13.82   1.00     0.97      10396.88|
|  5:  2.9873 -  2.7745  1316   146  0.90  16.03   0.99     0.96       8253.53|
|  6:  2.7745 -  2.6118  1313   149  0.90  16.05   0.98     0.95       7120.11|
|  7:  2.6118 -  2.4816  1313   137  0.90  15.71   0.99     0.97       6529.49|
|  8:  2.4816 -  2.3740  1290   150  0.90  15.66   0.98     0.94       5294.37|
|  9:  2.3740 -  2.2830  1301   146  0.90  15.93   1.01     0.98       5231.56|
| 10:  2.2830 -  2.2044  1284   141  0.91  15.37   1.00     0.97       4381.76|
| 11:  2.2044 -  2.1357  1300   138  0.89  16.85   1.00     0.96       4532.18|
| 12:  2.1357 -  2.0748  1265   145  0.91  15.71   1.01     1.01       4111.78|
| 13:  2.0748 -  2.0203  1242   143  0.90  15.92   1.00     1.00       3308.42|
| 14:  2.0203 -  1.9711   570    58  0.92  14.21   0.98     0.96       2237.50|
|alpha:            min =        0.94 max =            1.01 mean =         0.98|
|beta:             min =     2237.50 max =        10700.84 mean =      6547.62|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.92 mean =        14.23|
|phase err.(test): min =        0.00 max =           89.17 mean =        13.69|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.921)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.26    87.48   14.48    None  None   None       |
|    all(noH): 2823   0      2.26    87.48   14.48    None  None   None       |
|    Sol.    : 438    0      4.62    80.99   35.36    None  None   None       |
|    Mac.    : 2385   0      2.26    87.48   10.65    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     2.257 -  10.779: 1645   |   5:    44.867 -  53.389:   82        |
|      1:    10.779 -  19.301:  632   |   6:    53.389 -  61.911:   37        |
|      2:    19.301 -  27.823:  146   |   7:    61.911 -  70.433:   12        |
|      3:    27.823 -  36.345:  139   |   8:    70.433 -  78.955:    4        |
|      4:    36.345 -  44.867:  123   |   9:    78.955 -  87.476:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 351         
Filter by distance & map next to the model:
   mapped sites are within: 0.438 - 5.621
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 346 from: 351
   mapped sites are within: 0.703 - 5.621

peak=   10.504 closest distance to " CB  VAL A 230 " =    1.475
peak=    6.572 closest distance to " CG2 VAL A 296 " =    1.079
peak=    6.371 closest distance to " NH2 ARG A  56 " =    2.263
peak=    5.859 closest distance to " CG  LEU A   5 " =    1.209
peak=    5.537 closest distance to " CD2 LEU A   5 " =    1.262
peak=    5.404 closest distance to " CG  LEU A 228 " =    1.219
peak=    5.178 closest distance to " CB  SER A  63 " =    1.344
peak=    5.027 closest distance to " CB  GLN A 223 " =    1.406
peak=    5.019 closest distance to " O   HOH Z 232 " =    2.244
peak=    4.900 closest distance to " CB  VAL A 296 " =    1.165
peak=    4.877 closest distance to " CG  PRO A 213 " =    1.223
peak=    4.865 closest distance to " NE2 GLN A  11 " =    1.157
peak=    4.794 closest distance to " C   PRO A 198 " =    1.558
peak=    4.790 closest distance to " CB  GLN A 183 " =    1.201
peak=    4.765 closest distance to " O   HOH Z 126 " =    1.878
peak=    4.708 closest distance to " CD2 LEU A 228 " =    1.203
peak=    4.700 closest distance to " CB  GLU A 152 " =    1.201
peak=    4.572 closest distance to " CB  VAL A 230 " =    1.234
peak=    4.566 closest distance to " CB  SER A   3 " =    1.455
peak=    4.512 closest distance to " CB  ASN A 148 " =    1.432
peak=    4.510 closest distance to " O   HOH Z 236 " =    1.890
peak=    4.495 closest distance to " CG  PRO A 198 " =    1.331
peak=    4.451 closest distance to " OD1 ASN A  69 " =    2.656
peak=    4.295 closest distance to " O   HOH Z 303 " =    2.085
peak=    4.290 closest distance to " O   HOH Z 193 " =    1.803
peak=    4.282 closest distance to " CB  GLU A 128 " =    1.010
peak=    4.244 closest distance to " O   HOH Z 298 " =    1.833
peak=    4.242 closest distance to " O   HOH Z 368 " =    2.088
peak=    4.209 closest distance to " O   HOH Z 427 " =    3.013
peak=    4.200 closest distance to " CG  PRO A 243 " =    1.123
peak=    4.196 closest distance to " O   HOH Z  15 " =    2.175
peak=    4.189 closest distance to " O   HOH Z 371 " =    2.986
peak=    4.189 closest distance to " O   HOH Z 316 " =    3.009
peak=    4.183 closest distance to " CB  VAL A 265 " =    1.242
peak=    4.155 closest distance to " CB  ARG A 275 " =    0.862
peak=    4.155 closest distance to " O   HOH Z 411 " =    3.730
peak=    4.133 closest distance to " O   HOH Z 193 " =    1.932
peak=    4.129 closest distance to " O   HOH Z 112 " =    1.444
peak=    4.109 closest distance to " CD  ARG A 159 " =    0.813
peak=    4.101 closest distance to " CA  ALA A  51 " =    1.061
peak=    4.098 closest distance to " O   HOH Z 263 " =    1.633
peak=    4.095 closest distance to " OD2 ASP A 286 " =    2.877
peak=    4.083 closest distance to " O   HOH Z 132 " =    2.529
peak=    4.079 closest distance to " O   HOH Z 346 " =    1.602
peak=    4.077 closest distance to " O   HOH Z 425 " =    1.397
peak=    4.064 closest distance to " O   HOH Z 126 " =    1.609
peak=    4.060 closest distance to " CB  TRP A 266 " =    0.945
peak=    4.038 closest distance to " O   HOH Z 144 " =    1.630
peak=    4.016 closest distance to " NH1AARG A 145 " =    1.174
peak=    4.008 closest distance to " CG  ARG A 138 " =    1.101
peak=    4.006 closest distance to " CB  ASN A 187 " =    0.940
peak=    3.993 closest distance to " O   HOH Z  78 " =    2.166
peak=    3.989 closest distance to " CD1 LEU A 300 " =    1.235
peak=    3.980 closest distance to " O   HOH Z  78 " =    1.826
peak=    3.977 closest distance to " O   HOH Z 193 " =    1.944
peak=    3.974 closest distance to " ND2 ASN A 187 " =    1.520
peak=    3.969 closest distance to " CG  GLN A  88 " =    1.056
peak=    3.964 closest distance to " CA  SER A  87 " =    0.897
peak=    3.964 closest distance to " CB  ARG A  79 " =    1.408
peak=    3.962 closest distance to " N   PHE A 130 " =    1.335
peak=    3.959 closest distance to " O   HOH Z  37 " =    1.259
peak=    3.959 closest distance to " O   HOH Z  88 " =    3.324
peak=    3.939 closest distance to " CA  ASN A 215 " =    1.170
peak=    3.925 closest distance to " CB  TYR A 169 " =    0.837
peak=    3.921 closest distance to " O   HOH Z 369 " =    2.004
peak=    3.917 closest distance to " CB  SER A 216 " =    0.811
peak=    3.916 closest distance to " O   HOH Z 108 " =    1.367
peak=    3.906 closest distance to " O   SER A  87 " =    2.343
peak=    3.903 closest distance to " O   HOH Z 403 " =    1.689
peak=    3.851 closest distance to " CA  TYR A  30 " =    0.980
peak=    3.850 closest distance to " O   HOH Z 295 " =    1.530
peak=    3.839 closest distance to " CB  LEU A 228 " =    1.235
peak=    3.836 closest distance to " CD  ARG A  66 " =    2.512
peak=    3.836 closest distance to " CB  VAL A 202 " =    1.549
peak=    3.835 closest distance to " O   HOH Z 265 " =    2.315
peak=    3.825 closest distance to " O   HOH Z 203 " =    1.729
peak=    3.825 closest distance to " CG  PRO A 280 " =    0.790
peak=    3.822 closest distance to " O   HOH Z 234 " =    3.731
peak=    3.808 closest distance to " O   HOH Z 272 " =    1.914
peak=    3.789 closest distance to " ND2 ASN A 249 " =    1.836
peak=    3.784 closest distance to " O   HOH Z 248 " =    1.867
peak=    3.783 closest distance to " CB  PRO A  54 " =    0.703
peak=    3.782 closest distance to " NH1 ARG A  56 " =    0.973
peak=    3.778 closest distance to " CG BARG A 275 " =    1.509
peak=    3.775 closest distance to " CA  THR A 221 " =    0.911
peak=    3.769 closest distance to " O   HOH Z 158 " =    2.869
peak=    3.763 closest distance to " O   HOH Z  58 " =    1.663
peak=    3.758 closest distance to " O   HOH Z  61 " =    1.672
peak=    3.757 closest distance to " CD BLYS A 290 " =    1.061
peak=    3.756 closest distance to " CB  ASN A  39 " =    0.835
peak=    3.749 closest distance to " O   HOH Z 171 " =    3.791
peak=    3.746 closest distance to " O   HOH Z 280 " =    3.007
peak=    3.743 closest distance to " CB  LEU A 143 " =    1.140
peak=    3.734 closest distance to " O   HOH Z 227 " =    2.049
peak=    3.726 closest distance to " CG2 THR A 221 " =    1.088
peak=    3.726 closest distance to " O   HOH Z  48 " =    1.537
peak=    3.710 closest distance to " CB  ALA A 291 " =    1.401
peak=    3.705 closest distance to " O   HOH Z 247 " =    1.336
peak=    3.694 closest distance to " O   HOH Z 271 " =    2.122
peak=    3.694 closest distance to " O   HOH Z   9 " =    1.929
peak=    3.685 closest distance to " CB  ASP A 140 " =    0.817
peak=    3.682 closest distance to " O   HOH Z 437 " =    2.075
peak=    3.681 closest distance to " O   HOH Z 197 " =    3.107
peak=    3.681 closest distance to " CB  GLU A 277 " =    3.556
peak=    3.679 closest distance to " OG BSER A 164 " =    2.254
peak=    3.674 closest distance to " CG1BVAL A  72 " =    1.630
peak=    3.674 closest distance to " CB  MET A  40 " =    0.856
peak=    3.657 closest distance to " O   HOH Z 410 " =    1.591
peak=    3.654 closest distance to " CA  THR A 264 " =    0.799
peak=    3.649 closest distance to " C   ALA A 299 " =    0.970
peak=    3.649 closest distance to " NH2 ARG A 156 " =    1.123
peak=    3.646 closest distance to " O   HOH Z  10 " =    1.857
peak=    3.644 closest distance to " O   HOH Z  97 " =    1.979
peak=    3.641 closest distance to " CA  ALA A  21 " =    1.162
peak=    3.639 closest distance to " O   HOH Z  21 " =    1.685
peak=    3.637 closest distance to " ND1 HIS A  86 " =    1.642
peak=    3.634 closest distance to " O   HOH Z 344 " =    3.068
peak=    3.626 closest distance to " O   HOH Z 135 " =    1.811
peak=    3.621 closest distance to " O   HOH Z 133 " =    1.701
peak=    3.615 closest distance to " O   HOH Z 126 " =    1.534
peak=    3.605 closest distance to " O   HOH Z 108 " =    2.100
peak=    3.604 closest distance to " CA  LEU A 282 " =    1.012
peak=    3.604 closest distance to " O   HOH Z 189 " =    2.742
peak=    3.602 closest distance to " CB  ALA A 161 " =    0.917
peak=    3.595 closest distance to " O   HOH Z 313 " =    1.810
peak=    3.594 closest distance to " O   HOH Z 128 " =    1.955
peak=    3.574 closest distance to " OG  SER A  22 " =    2.868
peak=    3.573 closest distance to " CG2 VAL A 257 " =    0.980
peak=    3.572 closest distance to " O   HOH Z 183 " =    1.424
peak=    3.569 closest distance to " CB  TYR A 169 " =    0.806
peak=    3.565 closest distance to " NE AARG A 275 " =    1.389
peak=    3.562 closest distance to " CB  SER A 212 " =    1.171
peak=    3.552 closest distance to " CB  GLN A  88 " =    1.243
peak=    3.547 closest distance to " O   HOH Z 133 " =    2.550
peak=    3.546 closest distance to " CG  LEU A 167 " =    1.190
peak=    3.544 closest distance to " O   HOH Z 214 " =    1.858
peak=    3.542 closest distance to " CA  ALA A 154 " =    1.082
peak=    3.539 closest distance to " O   HOH Z 327 " =    2.370
peak=    3.536 closest distance to " CZ  PHE A 192 " =    0.964
peak=    3.532 closest distance to " CZ  PHE A 218 " =    1.007
peak=    3.528 closest distance to " O   HOH Z 227 " =    1.591
peak=    3.527 closest distance to " CD2 LEU A 255 " =    1.456
peak=    3.516 closest distance to " N   ARG A 156 " =    1.329
peak=    3.515 closest distance to " O   HOH Z 116 " =    1.649
peak=    3.512 closest distance to " O   HOH Z 124 " =    1.387
peak=    3.508 closest distance to " O   HOH Z 286 " =    2.343
peak=    3.507 closest distance to " O   HOH Z 281 " =    4.460
peak=    3.505 closest distance to " O   HOH Z  59 " =    2.099
peak=    3.499 closest distance to " O   HOH Z  43 " =    1.868
peak=    3.498 closest distance to " CB  ASN A 142 " =    0.958
peak=    3.497 closest distance to " CA  VAL A  41 " =    0.946
peak=    3.494 closest distance to " CA  TYR A 186 " =    1.443
peak=    3.485 closest distance to " CB  TRP A 179 " =    1.497
peak=    3.485 closest distance to " O   HOH Z 334 " =    1.515
peak=    3.481 closest distance to " O   HOH Z 175 " =    2.133
peak=    3.480 closest distance to " CB  ARG A 139 " =    0.953
peak=    3.477 closest distance to " O   HOH Z   1 " =    1.783
peak=    3.469 closest distance to " CA  GLY A 267 " =    1.044
peak=    3.467 closest distance to " O   HOH Z 134 " =    1.454
peak=    3.464 closest distance to " O   HOH Z  20 " =    1.921
peak=    3.459 closest distance to " O   HOH Z 163 " =    1.900
peak=    3.459 closest distance to " N   ASN A  39 " =    1.165
peak=    3.458 closest distance to " NH2 ARG A 219 " =    1.834
peak=    3.457 closest distance to " O   HOH Z 216 " =    2.508
peak=    3.455 closest distance to " CA  ALA A 158 " =    1.173
peak=    3.454 closest distance to " O   HOH Z 209 " =    2.466
peak=    3.452 closest distance to " O   HOH Z 426 " =    1.589
peak=    3.447 closest distance to " CG1 VAL A 296 " =    1.119
peak=    3.443 closest distance to " O   HOH Z 261 " =    2.036
peak=    3.443 closest distance to " CB  ILE A 234 " =    0.966
peak=    3.438 closest distance to " O   HOH Z 145 " =    1.625
peak=    3.431 closest distance to " CD1 LEU A   5 " =    1.282
peak=    3.430 closest distance to " CB  THR A  82 " =    1.345
peak=    3.430 closest distance to " CG1 ILE A  33 " =    1.336
peak=    3.429 closest distance to " O   HOH Z  61 " =    1.593
peak=    3.429 closest distance to " OE1 GLN A  11 " =    2.026
peak=    3.428 closest distance to " CB  THR A 157 " =    1.150
peak=    3.425 closest distance to " CB  ALA A 248 " =    0.994
peak=    3.423 closest distance to " NZ  LYS A 117 " =    3.304
peak=    3.423 closest distance to " O   HOH Z 425 " =    2.062
peak=    3.420 closest distance to " O   MET A 105 " =    1.763
peak=    3.413 closest distance to " O   HOH Z 184 " =    1.448
peak=    3.413 closest distance to " CG1 ILE A 151 " =    1.085
peak=    3.407 closest distance to " O   HOH Z   6 " =    2.186
peak=    3.405 closest distance to " CA  ALA A 295 " =    1.019
peak=    3.405 closest distance to " O   HOH Z 345 " =    3.464
peak=    3.404 closest distance to " O   HOH Z 329 " =    3.871
peak=    3.400 closest distance to " CE  LYS A  76 " =    0.900
peak=    3.398 closest distance to " O   HOH Z 188 " =    1.993
peak=    3.387 closest distance to " O   HOH Z 280 " =    1.755
peak=    3.387 closest distance to " CB  ALA A   9 " =    1.571
peak=    3.386 closest distance to " CB  LYS A 117 " =    1.187
peak=    3.383 closest distance to " CA  MET A  40 " =    1.118
peak=    3.373 closest distance to " CB  ALA A 114 " =    1.279
peak=    3.372 closest distance to " CD  ARG A 269 " =    0.930
peak=    3.370 closest distance to " CG1 VAL A 153 " =    0.986
peak=    3.368 closest distance to " CE1 TYR A 186 " =    1.332
peak=    3.364 closest distance to " O   HOH Z   2 " =    1.670
peak=    3.363 closest distance to " O   HOH Z 128 " =    1.746
peak=    3.363 closest distance to " ND1 HIS A  81 " =    1.708
peak=    3.362 closest distance to " O   ALA A   1 " =    1.562
peak=    3.361 closest distance to " O   HOH Z 273 " =    2.634
peak=    3.361 closest distance to " O   HOH Z 423 " =    1.682
peak=    3.360 closest distance to " N   SER A 135 " =    1.386
peak=    3.359 closest distance to " CA  LYS A 117 " =    1.218
peak=    3.359 closest distance to " O   TRP A 274 " =    1.824
peak=    3.355 closest distance to " CB  VAL A 250 " =    1.220
peak=    3.351 closest distance to " CD1AILE A 234 " =    0.976
peak=    3.348 closest distance to " O   HOH Z 145 " =    3.498
peak=    3.348 closest distance to " O   HOH Z 109 " =    2.702
peak=    3.345 closest distance to " CB  TRP A 150 " =    1.475
peak=    3.342 closest distance to " O   HOH Z  68 " =    1.555
peak=    3.341 closest distance to " CB  PRO A 198 " =    0.847
peak=    3.341 closest distance to " O   HOH Z  30 " =    1.376
peak=    3.339 closest distance to " O   HOH Z 350 " =    1.491
peak=    3.331 closest distance to " CD1 ILE A 106 " =    1.027
peak=    3.330 closest distance to " CD2 TYR A 186 " =    0.978
peak=    3.328 closest distance to " CB  ALA A 248 " =    1.355
peak=    3.325 closest distance to " O   HOH Z 148 " =    3.292
peak=    3.323 closest distance to " O   HOH Z 118 " =    1.673
peak=    3.320 closest distance to " CB  ASN A 110 " =    1.214
peak=    3.317 closest distance to " NH2BARG A 145 " =    1.992
peak=    3.315 closest distance to " CG2 THR A 220 " =    1.032
peak=    3.312 closest distance to " O   HOH Z 130 " =    2.240
peak=    3.312 closest distance to " CG2 VAL A 174 " =    1.375
peak=    3.312 closest distance to " O   HOH Z  68 " =    2.741
peak=    3.307 closest distance to " O   HOH Z 147 " =    1.654
peak=    3.302 closest distance to " CZ3 TRP A 123 " =    1.273
peak=    3.302 closest distance to " CD1 ILE A  33 " =    1.623
peak=    3.302 closest distance to " CD2 LEU A 167 " =    0.722
peak=    3.299 closest distance to " O   HOH Z  44 " =    2.446
peak=    3.297 closest distance to " O   HOH Z 332 " =    1.538
peak=    3.296 closest distance to " CD  ARG A 219 " =    1.080
peak=    3.296 closest distance to " CG  MET A 185 " =    1.248
peak=    3.295 closest distance to " O   HOH Z 407 " =    2.125
peak=    3.295 closest distance to " N   SER A 134 " =    1.417
peak=    3.294 closest distance to " CG1 ILE A  49 " =    1.358
peak=    3.293 closest distance to " O   HOH Z 286 " =    2.300
peak=    3.290 closest distance to " O   HOH Z  80 " =    1.631
peak=    3.287 closest distance to " CE  MET A  93 " =    1.502
peak=    3.286 closest distance to " O   HOH Z   1 " =    1.809
peak=    3.285 closest distance to " CB  LEU A 255 " =    0.917
peak=    3.278 closest distance to " O   HOH Z 213 " =    1.833
peak=    3.278 closest distance to " O   HOH Z 357 " =    1.877
peak=    3.278 closest distance to " CB  GLU A  46 " =    1.066
peak=    3.277 closest distance to " O   ALA A 291 " =    1.527
peak=    3.275 closest distance to " CA  ASP A 162 " =    1.038
peak=    3.270 closest distance to " CG  MET A 188 " =    1.222
peak=    3.268 closest distance to " O   HOH Z 151 " =    1.960
peak=    3.267 closest distance to " OD1 ASN A 217 " =    1.642
peak=    3.265 closest distance to " OG  SER A 206 " =    1.227
peak=    3.261 closest distance to " CB  THR A  31 " =    1.582
peak=    3.260 closest distance to " CA  ASP A 191 " =    0.727
peak=    3.258 closest distance to " O   HOH Z 303 " =    1.826
peak=    3.257 closest distance to " NZ ALYS A 290 " =    1.163
peak=    3.256 closest distance to " O   HOH Z 355 " =    1.765
peak=    3.256 closest distance to " O   HOH Z 217 " =    1.534
peak=    3.254 closest distance to " NE2 GLN A  58 " =    5.621
peak=    3.254 closest distance to " O   ALA A 233 " =    1.794
peak=    3.244 closest distance to " O   HOH Z 175 " =    3.521
peak=    3.242 closest distance to " OG BSER A 134 " =    3.029
peak=    3.238 closest distance to " O   HOH Z 244 " =    1.638
peak=    3.236 closest distance to " O   HOH Z 374 " =    2.626
peak=    3.235 closest distance to " O   HOH Z 302 " =    1.943
peak=    3.233 closest distance to " CA  GLN A 223 " =    0.828
peak=    3.231 closest distance to " CD  ARG A  14 " =    1.201
peak=    3.230 closest distance to " CB  GLU A 236 " =    1.217
peak=    3.229 closest distance to " CB  MET A  47 " =    1.075
peak=    3.228 closest distance to " CB  TYR A  30 " =    1.467
peak=    3.225 closest distance to " CB  ALA A 137 " =    0.992
peak=    3.224 closest distance to " O   HOH Z  44 " =    1.740
peak=    3.218 closest distance to " O   HOH Z 291 " =    1.932
peak=    3.218 closest distance to " CA  ASN A  74 " =    1.130
peak=    3.217 closest distance to " O   HOH Z  49 " =    2.529
peak=    3.215 closest distance to " O   HOH Z 282 " =    1.979
peak=    3.214 closest distance to " CD  LYS A 166 " =    1.270
peak=    3.211 closest distance to " CB  ASN A 224 " =    1.038
peak=    3.210 closest distance to " O   ALA A 158 " =    1.405
peak=    3.210 closest distance to " CB  LEU A 237 " =    0.815
peak=    3.208 closest distance to " O   HOH Z  64 " =    1.863
peak=    3.206 closest distance to " O   HOH Z 368 " =    3.562
peak=    3.204 closest distance to " CA  ALA A 291 " =    0.986
peak=    3.204 closest distance to " O   HOH Z 345 " =    1.732
peak=    3.202 closest distance to " CA  VAL A 126 " =    0.905
peak=    3.197 closest distance to " O   HOH Z 151 " =    1.697
peak=    3.196 closest distance to " CA  PHE A 283 " =    1.186
peak=    3.194 closest distance to " O   HOH Z 189 " =    3.330
peak=    3.194 closest distance to " N   VAL A 126 " =    1.268
peak=    3.193 closest distance to " O   HOH Z 423 " =    2.783
peak=    3.191 closest distance to " OG1 THR A 246 " =    3.294
peak=    3.190 closest distance to " O   HOH Z 278 " =    0.885
peak=    3.185 closest distance to " NH2AARG A 190 " =    1.295
peak=    3.181 closest distance to " CG1 VAL A 174 " =    1.077
peak=    3.178 closest distance to " CD1 LEU A 101 " =    1.146
peak=    3.177 closest distance to " O   HOH Z 402 " =    1.469
peak=    3.177 closest distance to " O   HOH Z 411 " =    1.892
peak=    3.175 closest distance to " CB  HIS A 108 " =    0.831
peak=    3.174 closest distance to " O   HOH Z   3 " =    1.752
peak=    3.174 closest distance to " O   HOH Z 180 " =    2.025
peak=    3.173 closest distance to " CA  ILE A 106 " =    0.834
peak=    3.172 closest distance to " O   HOH Z  68 " =    2.069
peak=    3.170 closest distance to " CA  ILE A  33 " =    1.630
peak=    3.170 closest distance to " O   HOH Z  71 " =    1.188
peak=    3.169 closest distance to " OG  SER A 135 " =    1.370
peak=    3.168 closest distance to " N   ASN A 127 " =    1.244
peak=    3.167 closest distance to " CG2 VAL A 189 " =    1.333
peak=    3.163 closest distance to " CB  SER A 210 " =    0.783
peak=    3.161 closest distance to " O   HOH Z 162 " =    2.067
peak=    3.160 closest distance to " CB  ALA A 104 " =    0.726
peak=    3.159 closest distance to " O   GLN A 278 " =    1.533
peak=    3.157 closest distance to " CB  ASN A 215 " =    1.310
peak=    3.156 closest distance to " CA  ASP A 140 " =    1.262
peak=    3.155 closest distance to " O   HOH Z  93 " =    2.681
peak=    3.151 closest distance to " CA  THR A 246 " =    1.275
peak=    3.149 closest distance to " O   HOH Z 420 " =    4.519
peak=    3.144 closest distance to " CB  ARG A 190 " =    1.743
peak=    3.139 closest distance to " OG  SER A  62 " =    2.936
peak=    3.138 closest distance to " CA  LYS A 290 " =    1.350
peak=    3.133 closest distance to " CB  ALA A  34 " =    0.896
peak=    3.129 closest distance to " O   HOH Z 409 " =    2.970
peak=    3.129 closest distance to " NH1 ARG A  66 " =    2.281
peak=    3.128 closest distance to " CD  LYS A 119 " =    1.583
peak=    3.127 closest distance to " NH2BARG A 190 " =    1.774
peak=    3.126 closest distance to " NE2 HIS A 207 " =    1.634
peak=    3.126 closest distance to " O   HOH Z 252 " =    1.760
peak=    3.125 closest distance to " CG2 THR A 294 " =    3.915
peak=    3.118 closest distance to " O   HOH Z 367 " =    3.548
peak=    3.118 closest distance to " O   HOH Z 328 " =    1.732
peak=    3.110 closest distance to " O   ASN A 217 " =    1.302
peak=    3.104 closest distance to " O   HOH Z 154 " =    2.171
peak=    3.099 closest distance to " O   HOH Z 287 " =    1.784
peak=    3.096 closest distance to " OG1 THR A 279 " =    1.674
peak=    3.095 closest distance to " O   HOH Z 383 " =    2.098
peak=    3.092 closest distance to " CG BARG A 102 " =    1.883
peak=    3.090 closest distance to " CA  ARG A  36 " =    1.194
peak=    3.090 closest distance to " O   HOH Z 417 " =    2.005
peak=    3.090 closest distance to " O   HOH Z 305 " =    3.554
peak=    3.088 closest distance to " CZ  PHE A 208 " =    1.222
peak=    3.081 closest distance to " CE2 TYR A 186 " =    0.939
peak=    3.080 closest distance to " CA  LYS A  48 " =    1.304
peak=    3.058 closest distance to " CA  ARG A 195 " =    1.284
peak=    3.049 closest distance to " CD2 HIS A  81 " =    1.242
peak=    3.049 closest distance to " CG  MET A 185 " =    1.062
peak=    3.046 closest distance to " CB  ALA A 100 " =    1.259
peak=    3.040 closest distance to " O   HOH Z  88 " =    2.607
peak=    3.015 closest distance to " CA  ARG A  56 " =    2.040

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 218         
Filter by distance & map next to the model:
   mapped sites are within: 0.477 - 5.472
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 212 from: 218
   mapped sites are within: 0.714 - 5.472

peak=   -5.866 closest distance to " CG2 VAL A 230 " =    0.820
peak=   -4.836 closest distance to " O   HOH Z 290 " =    1.100
peak=   -4.281 closest distance to " CG  LEU A 101 " =    2.574
peak=   -4.215 closest distance to " SG  CYS A 254 " =    3.307
peak=   -4.172 closest distance to " CD  ARG A 156 " =    1.951
peak=   -4.152 closest distance to " O   HOH Z 231 " =    0.962
peak=   -4.054 closest distance to " CG  GLN A 223 " =    1.788
peak=   -4.047 closest distance to " O   PRO A 163 " =    1.918
peak=   -4.010 closest distance to " CB  PRO A 243 " =    2.584
peak=   -3.992 closest distance to " CZ3 TRP A 179 " =    1.199
peak=   -3.988 closest distance to " O   HOH Z 231 " =    1.511
peak=   -3.979 closest distance to " CB  PRO A 163 " =    2.610
peak=   -3.978 closest distance to " CG1 VAL A 296 " =    1.377
peak=   -3.975 closest distance to " CG  ASP A 231 " =    0.755
peak=   -3.959 closest distance to " CD1 TYR A 247 " =    2.836
peak=   -3.934 closest distance to " N   THR A 157 " =    1.549
peak=   -3.931 closest distance to " CA  ASP A  27 " =    2.481
peak=   -3.895 closest distance to " O   HOH Z  52 " =    1.485
peak=   -3.880 closest distance to " O   HOH Z 388 " =    2.107
peak=   -3.861 closest distance to " O   ILE A 109 " =    2.659
peak=   -3.822 closest distance to " O   HOH Z 266 " =    4.668
peak=   -3.815 closest distance to " O   HOH Z 211 " =    1.575
peak=   -3.783 closest distance to " CD1 LEU A 228 " =    2.337
peak=   -3.782 closest distance to " N   GLN A  58 " =    1.752
peak=   -3.767 closest distance to " O   HOH Z 275 " =    1.582
peak=   -3.756 closest distance to " O   HOH Z 389 " =    1.945
peak=   -3.732 closest distance to " CB  PHE A 283 " =    2.779
peak=   -3.730 closest distance to " C   ALA A 158 " =    1.285
peak=   -3.715 closest distance to " O   GLY A 196 " =    1.184
peak=   -3.706 closest distance to " CD2 LEU A 300 " =    2.867
peak=   -3.701 closest distance to " CE2 TYR A  30 " =    2.909
peak=   -3.692 closest distance to " O   HOH Z 407 " =    3.214
peak=   -3.676 closest distance to " CG2 VAL A 296 " =    1.356
peak=   -3.667 closest distance to " N   ALA A  43 " =    2.355
peak=   -3.660 closest distance to " CD2 TYR A 293 " =    2.214
peak=   -3.651 closest distance to " O   HOH Z 377 " =    1.790
peak=   -3.648 closest distance to " CB  ASN A  39 " =    2.085
peak=   -3.647 closest distance to " O   HOH Z 166 " =    1.496
peak=   -3.645 closest distance to " CD1 LEU A 101 " =    2.570
peak=   -3.642 closest distance to " CG  MET A 105 " =    0.970
peak=   -3.634 closest distance to " OG  SER A  87 " =    1.402
peak=   -3.634 closest distance to " O   HOH Z 184 " =    1.792
peak=   -3.634 closest distance to " O   HOH Z  38 " =    1.706
peak=   -3.624 closest distance to " O   PRO A 198 " =    1.228
peak=   -3.621 closest distance to " CG  TRP A 266 " =    1.670
peak=   -3.620 closest distance to " CD2 LEU A 237 " =    2.749
peak=   -3.619 closest distance to " OG BSER A 134 " =    1.255
peak=   -3.616 closest distance to " NE2 GLN A  88 " =    2.215
peak=   -3.612 closest distance to " CG  PRO A 163 " =    2.487
peak=   -3.597 closest distance to " CD  LYS A 289 " =    2.612
peak=   -3.569 closest distance to " OD1 ASN A 148 " =    1.529
peak=   -3.555 closest distance to " O   HOH Z 351 " =    1.332
peak=   -3.551 closest distance to " CE1 TYR A 169 " =    2.528
peak=   -3.550 closest distance to " CD  GLN A  88 " =    0.803
peak=   -3.532 closest distance to " O   GLY A 211 " =    1.481
peak=   -3.520 closest distance to " O   HOH Z 417 " =    2.845
peak=   -3.519 closest distance to " O   ALA A 161 " =    1.490
peak=   -3.515 closest distance to " CD  ARG A 139 " =    1.570
peak=   -3.513 closest distance to " ND2 ASN A  45 " =    1.043
peak=   -3.509 closest distance to " O   HOH Z 148 " =    1.831
peak=   -3.507 closest distance to " O   HOH Z 436 " =    1.452
peak=   -3.505 closest distance to " O   HOH Z 426 " =    1.629
peak=   -3.500 closest distance to " OG BSER A 134 " =    1.693
peak=   -3.487 closest distance to " C   ASN A 285 " =    2.519
peak=   -3.484 closest distance to " NH2AARG A 275 " =    5.366
peak=   -3.482 closest distance to " CG2 THR A   4 " =    1.954
peak=   -3.480 closest distance to " CA  GLY A 241 " =    2.948
peak=   -3.475 closest distance to " C   ASN A 187 " =    1.770
peak=   -3.475 closest distance to " OG1 THR A 178 " =    1.282
peak=   -3.458 closest distance to " O   HOH Z 103 " =    1.819
peak=   -3.455 closest distance to " CG1 VAL A 112 " =    2.886
peak=   -3.454 closest distance to " CA  GLY A  98 " =    2.056
peak=   -3.454 closest distance to " O   HOH Z 241 " =    1.307
peak=   -3.446 closest distance to " O   HOH Z 185 " =    2.307
peak=   -3.438 closest distance to " OXT GLY A 302 " =    2.907
peak=   -3.433 closest distance to " OE1 GLN A  88 " =    1.092
peak=   -3.432 closest distance to " CB  ALA A 291 " =    2.135
peak=   -3.431 closest distance to " CB  VAL A 296 " =    1.157
peak=   -3.429 closest distance to " CB  ALA A  43 " =    2.434
peak=   -3.426 closest distance to " CB  ASP A 132 " =    2.284
peak=   -3.421 closest distance to " N   ALA A 226 " =    2.098
peak=   -3.418 closest distance to " CD  GLN A  58 " =    0.924
peak=   -3.412 closest distance to " O   HOH Z  43 " =    1.708
peak=   -3.412 closest distance to " O   HOH Z 435 " =    2.827
peak=   -3.410 closest distance to " O   HOH Z 128 " =    4.045
peak=   -3.404 closest distance to " O   HOH Z  60 " =    2.149
peak=   -3.401 closest distance to " CA  GLY A 241 " =    2.285
peak=   -3.400 closest distance to " O   VAL A  67 " =    2.588
peak=   -3.399 closest distance to " CG  ASP A  50 " =    2.312
peak=   -3.398 closest distance to " CG  LYS A 193 " =    2.342
peak=   -3.392 closest distance to " CE  LYS A  76 " =    2.673
peak=   -3.391 closest distance to " C   HIS A 108 " =    1.166
peak=   -3.391 closest distance to " O   HOH Z  71 " =    0.984
peak=   -3.390 closest distance to " CD1 ILE A 239 " =    2.061
peak=   -3.383 closest distance to " O   HOH Z 317 " =    2.384
peak=   -3.380 closest distance to " NH2 ARG A  79 " =    1.855
peak=   -3.380 closest distance to " N   GLY A  23 " =    2.108
peak=   -3.374 closest distance to " O   GLY A  80 " =    2.529
peak=   -3.374 closest distance to " O   HOH Z 166 " =    1.999
peak=   -3.373 closest distance to " O   HOH Z 102 " =    1.135
peak=   -3.365 closest distance to " CE BMET A  47 " =    1.686
peak=   -3.359 closest distance to " CD1 PHE A  59 " =    1.863
peak=   -3.356 closest distance to " CG1 VAL A 197 " =    2.289
peak=   -3.353 closest distance to " O   HOH Z 353 " =    2.178
peak=   -3.350 closest distance to " CG  LEU A 228 " =    0.966
peak=   -3.348 closest distance to " O   HOH Z  92 " =    1.357
peak=   -3.345 closest distance to " C   LEU A 222 " =    0.714
peak=   -3.337 closest distance to " O   GLY A 203 " =    2.460
peak=   -3.336 closest distance to " O   HOH Z 311 " =    3.771
peak=   -3.335 closest distance to " C   ALA A   8 " =    1.532
peak=   -3.329 closest distance to " O   HOH Z 198 " =    1.475
peak=   -3.319 closest distance to " CZ  ARG A 259 " =    0.842
peak=   -3.313 closest distance to " O   VAL A 197 " =    1.394
peak=   -3.310 closest distance to " CD1 ILE A 199 " =    2.534
peak=   -3.301 closest distance to " N   PHE A  59 " =    2.064
peak=   -3.299 closest distance to " CG  ARG A 269 " =    2.321
peak=   -3.298 closest distance to " C   ASP A 231 " =    2.609
peak=   -3.292 closest distance to " O   VAL A  67 " =    2.617
peak=   -3.292 closest distance to " O   HOH Z  98 " =    2.166
peak=   -3.290 closest distance to " CA  GLY A 203 " =    2.240
peak=   -3.289 closest distance to " CB  ALA A 248 " =    2.004
peak=   -3.289 closest distance to " CB  TRP A  85 " =    2.466
peak=   -3.285 closest distance to " O   HOH Z 309 " =    2.473
peak=   -3.283 closest distance to " CG1 VAL A 112 " =    2.611
peak=   -3.280 closest distance to " C   MET A 188 " =    1.435
peak=   -3.275 closest distance to " C   VAL A 174 " =    1.812
peak=   -3.274 closest distance to " CB  CYS A 254 " =    2.248
peak=   -3.274 closest distance to " NH2 ARG A  66 " =    2.218
peak=   -3.272 closest distance to " N   SER A 276 " =    1.291
peak=   -3.270 closest distance to " O   HOH Z 179 " =    2.321
peak=   -3.267 closest distance to " CZ  PHE A  59 " =    1.536
peak=   -3.262 closest distance to " O   HOH Z 234 " =    4.340
peak=   -3.262 closest distance to " OG  SER A   3 " =    1.706
peak=   -3.260 closest distance to " NH1 ARG A  56 " =    2.448
peak=   -3.259 closest distance to " N   SER A 212 " =    1.861
peak=   -3.254 closest distance to " CE1 PHE A 208 " =    2.156
peak=   -3.252 closest distance to " O   HOH Z 423 " =    2.155
peak=   -3.251 closest distance to " C   GLN A 240 " =    2.252
peak=   -3.249 closest distance to " O   HOH Z 281 " =    2.660
peak=   -3.244 closest distance to " O   PRO A 198 " =    1.302
peak=   -3.241 closest distance to " CG2 VAL A 112 " =    2.636
peak=   -3.240 closest distance to " CB  ALA A 291 " =    2.288
peak=   -3.232 closest distance to " CE  MET A 105 " =    2.095
peak=   -3.230 closest distance to " O   HOH Z 278 " =    1.188
peak=   -3.227 closest distance to " O   TYR A  30 " =    2.828
peak=   -3.223 closest distance to " O   HOH Z 394 " =    1.496
peak=   -3.223 closest distance to " OG  SER A  26 " =    1.298
peak=   -3.221 closest distance to " ND2 ASN A  60 " =    1.472
peak=   -3.218 closest distance to " CB  TYR A  15 " =    2.207
peak=   -3.218 closest distance to " C   LEU A 143 " =    1.314
peak=   -3.216 closest distance to " CG1 VAL A 296 " =    1.253
peak=   -3.215 closest distance to " O   HOH Z 148 " =    2.925
peak=   -3.201 closest distance to " CE2 PHE A 218 " =    2.589
peak=   -3.199 closest distance to " OG ASER A 134 " =    1.538
peak=   -3.197 closest distance to " CG  LEU A  83 " =    1.861
peak=   -3.196 closest distance to " O   HOH Z 139 " =    3.052
peak=   -3.193 closest distance to " O   HOH Z 118 " =    2.805
peak=   -3.190 closest distance to " O   VAL A 197 " =    1.135
peak=   -3.190 closest distance to " NH1AARG A 275 " =    1.872
peak=   -3.189 closest distance to " SG BCYS A 201 " =    2.347
peak=   -3.188 closest distance to " O   HOH Z 191 " =    5.472
peak=   -3.187 closest distance to " O   VAL A 153 " =    2.245
peak=   -3.186 closest distance to " O   HOH Z  44 " =    2.102
peak=   -3.186 closest distance to " O   HOH Z 176 " =    0.836
peak=   -3.185 closest distance to " O   HOH Z  22 " =    2.480
peak=   -3.183 closest distance to " O   THR A  18 " =    1.671
peak=   -3.182 closest distance to " O   HOH Z 292 " =    4.518
peak=   -3.181 closest distance to " O   HOH Z 210 " =    0.923
peak=   -3.181 closest distance to " CG  ARG A 259 " =    2.528
peak=   -3.180 closest distance to " CE  MET A  93 " =    1.088
peak=   -3.177 closest distance to " CB  PHE A 192 " =    1.777
peak=   -3.176 closest distance to " NE  ARG A 259 " =    1.226
peak=   -3.171 closest distance to " O   HOH Z 359 " =    3.231
peak=   -3.169 closest distance to " O   LYS A 117 " =    1.764
peak=   -3.166 closest distance to " CZ BARG A 275 " =    1.738
peak=   -3.166 closest distance to " CE3 TRP A 150 " =    1.998
peak=   -3.165 closest distance to " CB  TYR A 172 " =    2.315
peak=   -3.164 closest distance to " O   HOH Z 134 " =    2.564
peak=   -3.162 closest distance to " OG  SER A 206 " =    1.793
peak=   -3.159 closest distance to " O   HOH Z 252 " =    3.988
peak=   -3.154 closest distance to " CA  ASP A 298 " =    1.089
peak=   -3.151 closest distance to " O   GLN A  77 " =    1.636
peak=   -3.150 closest distance to " O   SER A  22 " =    2.177
peak=   -3.148 closest distance to " OG  SER A  97 " =    2.222
peak=   -3.147 closest distance to " O   HOH Z  10 " =    1.584
peak=   -3.139 closest distance to " O   HOH Z 222 " =    1.485
peak=   -3.130 closest distance to " OG ASER A 216 " =    1.125
peak=   -3.129 closest distance to " O   HOH Z  13 " =    1.467
peak=   -3.127 closest distance to " O   HOH Z 292 " =    2.914
peak=   -3.115 closest distance to " O   HOH Z 281 " =    5.149
peak=   -3.114 closest distance to " CZ  TYR A 169 " =    1.635
peak=   -3.112 closest distance to " CG  GLN A 278 " =    2.268
peak=   -3.111 closest distance to " NZ  LYS A 119 " =    3.353
peak=   -3.100 closest distance to " CA  SER A 135 " =    1.381
peak=   -3.099 closest distance to " CD1 TRP A 179 " =    0.910
peak=   -3.095 closest distance to " N   GLN A 122 " =    1.529
peak=   -3.093 closest distance to " O   HOH Z 219 " =    1.169
peak=   -3.084 closest distance to " O   HOH Z 389 " =    4.316
peak=   -3.083 closest distance to " O   HOH Z 396 " =    1.766
peak=   -3.081 closest distance to " O   HOH Z 298 " =    1.290
peak=   -3.079 closest distance to " O   HOH Z 174 " =    2.554
peak=   -3.076 closest distance to " CD1 LEU A 222 " =    2.615
peak=   -3.075 closest distance to " O   HOH Z 119 " =    4.366
peak=   -3.073 closest distance to " CB  ALA A 114 " =    2.387
peak=   -3.069 closest distance to " O   VAL A 125 " =    2.286
peak=   -3.066 closest distance to " O   HOH Z 410 " =    2.097
peak=   -3.061 closest distance to " NE2 GLN A 278 " =    1.173
peak=   -3.048 closest distance to " O   HOH Z 177 " =    1.605
peak=   -3.046 closest distance to " O   HOH Z 417 " =    2.731
peak=   -3.020 closest distance to " O   HOH Z 322 " =    0.902
peak=   -3.019 closest distance to " OXT GLY A 302 " =    3.479
peak=   -3.000 closest distance to " C   LEU A 222 " =    0.792

================= 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    :  0.4662 0.4561   6.265558e+00   6.256092e+00
   1_bss:  0.4576 0.4474   6.260922e+00   6.249456e+00
   1_xyz:  0.3690 0.3958   6.124998e+00   6.172841e+00
   1_adp:  0.3195 0.3713   6.024861e+00   6.130556e+00
   1_occ:  0.3187 0.3718   6.024291e+00   6.131052e+00
   2_bss:  0.3154 0.3678   6.023720e+00   6.128641e+00
   2_xyz:  0.2150 0.2714   5.702092e+00   5.884498e+00
   2_adp:  0.1917 0.2466   5.601444e+00   5.795899e+00
   2_occ:  0.1915 0.2466   5.601112e+00   5.795678e+00
   3_bss:  0.1899 0.2435   5.599172e+00   5.792285e+00
   3_xyz:  0.1407 0.1864   5.331080e+00   5.552912e+00
   3_adp:  0.1292 0.1766   5.262488e+00   5.499602e+00
   3_occ:  0.1291 0.1763   5.261475e+00   5.498303e+00
   4_bss:  0.1290 0.1760   5.261630e+00   5.496682e+00
   4_xyz:  0.1173 0.1657   5.189057e+00   5.437209e+00
   4_adp:  0.1181 0.1632   5.185651e+00   5.423511e+00
   4_occ:  0.1179 0.1627   5.184260e+00   5.421731e+00
   5_bss:  0.1179 0.1625   5.184222e+00   5.421501e+00
   5_xyz:  0.1151 0.1597   5.166927e+00   5.406139e+00
   5_adp:  0.1149 0.1594   5.165829e+00   5.407505e+00
   5_occ:  0.1148 0.1593   5.165404e+00   5.407071e+00
   5_bss:  0.1148 0.1592   5.165334e+00   5.406997e+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:  0.355  20.001   9.274   7.553   8.111   0.000   0.000   0.000
   1_xyz:  0.355  20.001   9.274   7.553   8.111   0.000   0.000   0.000
   1_adp:  0.355  20.001   9.274   7.553   8.111   0.000   0.000   0.000
   1_occ:  0.355  20.001   9.274   7.553   8.111   0.000   0.000   0.000
   2_bss:  0.325  36.934   5.494   3.906   5.287   0.000   0.000   0.000
   2_xyz:  0.325  36.934   5.494   3.906   5.287   0.000   0.000   0.000
   2_adp:  0.325  36.934   5.494   3.906   5.287   0.000   0.000   0.000
   2_occ:  0.325  36.934   5.494   3.906   5.287   0.000   0.000   0.000
   3_bss:  0.323  47.722   3.340   2.465   3.534   0.000   0.000   0.000
   3_xyz:  0.323  47.722   3.340   2.465   3.534   0.000   0.000   0.000
   3_adp:  0.323  47.722   3.340   2.465   3.534   0.000   0.000   0.000
   3_occ:  0.323  47.722   3.340   2.465   3.534   0.000   0.000   0.000
   4_bss:  0.330  51.301   2.615   2.004   2.876   0.000   0.000   0.000
   4_xyz:  0.330  51.301   2.615   2.004   2.876   0.000   0.000   0.000
   4_adp:  0.330  51.301   2.615   2.004   2.876   0.000   0.000   0.000
   4_occ:  0.330  51.301   2.615   2.004   2.876   0.000   0.000   0.000
   5_bss:  0.335  51.301   2.317   1.904   2.686   0.000   0.000   0.000
   5_xyz:  0.335  51.301   2.317   1.904   2.686   0.000   0.000   0.000
   5_adp:  0.335  51.301   2.317   1.904   2.686   0.000   0.000   0.000
   5_occ:  0.335  51.301   2.317   1.904   2.686   0.000   0.000   0.000
   5_bss:  0.325  47.682  -0.011  -0.381   0.392   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  54.049 0.4703  0.5490    64680.696
   1_bss:  54.444 0.4631  0.6848    62113.759
   1_xyz:  45.039 0.5804  0.8423    45493.297
   1_adp:  40.453 0.6366  0.9476    38910.025
   1_occ:  40.570 0.6351  0.9443    39060.997
   2_bss:  40.330 0.6378  0.8413    38693.970
   2_xyz:  27.563 0.7836  0.9891    19223.470
   2_adp:  24.194 0.8200  1.0177    15732.278
   2_occ:  24.200 0.8200  1.0176    15737.238
   3_bss:  24.028 0.8215  0.9555    15545.634
   3_xyz:  17.533 0.8845  0.9941     8950.731
   3_adp:  16.268 0.8959  0.9983     8019.538
   3_occ:  16.238 0.8962  0.9984     7989.628
   4_bss:  16.220 0.8963  0.9762     7980.767
   4_xyz:  14.954 0.9072  0.9807     7024.341
   4_adp:  14.536 0.9111  0.9841     6844.766
   4_occ:  14.502 0.9113  0.9842     6811.817
   5_bss:  14.500 0.9114  0.9773     6808.895
   5_xyz:  14.192 0.9138  0.9771     6561.792
   5_adp:  14.184 0.9139  0.9773     6565.660
   5_occ:  14.175 0.9140  0.9772     6557.412
   5_bss:  14.174 0.9140  0.9754     6548.249
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.090   5.3681e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.090   5.3681e+01
   1_xyz:   1.660  0.013  0.106 18.251  0.006  4.111   1.3720e-01
   1_adp:   1.660  0.013  0.106 18.251  0.006  4.111   1.3720e-01
   1_occ:   1.660  0.013  0.106 18.251  0.006  4.111   1.3720e-01
   2_bss:   1.660  0.013  0.106 18.251  0.006  4.111   1.3720e-01
   2_xyz:   1.117  0.008  0.079 16.591  0.005  4.127   7.8934e-02
   2_adp:   1.117  0.008  0.079 16.591  0.005  4.127   7.8934e-02
   2_occ:   1.117  0.008  0.079 16.591  0.005  4.127   7.8934e-02
   3_bss:   1.117  0.008  0.079 16.591  0.005  4.127   7.8934e-02
   3_xyz:   1.101  0.008  0.083 15.902  0.004  4.125   7.2258e-02
   3_adp:   1.101  0.008  0.083 15.902  0.004  4.125   7.2258e-02
   3_occ:   1.101  0.008  0.083 15.902  0.004  4.125   7.2258e-02
   4_bss:   1.101  0.008  0.083 15.902  0.004  4.125   7.2258e-02
   4_xyz:   1.121  0.009  0.087 16.190  0.004  4.111   7.4696e-02
   4_adp:   1.121  0.009  0.087 16.190  0.004  4.111   7.4696e-02
   4_occ:   1.121  0.009  0.087 16.190  0.004  4.111   7.4696e-02
   5_bss:   1.121  0.009  0.087 16.190  0.004  4.111   7.4696e-02
   5_xyz:   1.049  0.008  0.083 15.720  0.004  4.112   6.6873e-02
   5_adp:   1.049  0.008  0.083 15.720  0.004  4.112   6.6873e-02
   5_occ:   1.049  0.008  0.083 15.720  0.004  4.112   6.6873e-02
   5_bss:   1.049  0.008  0.083 15.720  0.004  4.112   6.6873e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9600e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9600e+00
   1_xyz:  13.868  0.167  0.457 84.822  0.038  2.245   9.9676e-02
   1_adp:  13.868  0.167  0.457 84.822  0.038  2.245   9.9676e-02
   1_occ:  13.868  0.167  0.457 84.822  0.038  2.245   9.9676e-02
   2_bss:  13.868  0.167  0.457 84.822  0.038  2.245   9.9676e-02
   2_xyz:   7.574  0.067  0.275 83.566  0.051  2.262   6.2645e-02
   2_adp:   7.574  0.067  0.275 83.566  0.051  2.262   6.2645e-02
   2_occ:   7.574  0.067  0.275 83.566  0.051  2.262   6.2645e-02
   3_bss:   7.574  0.067  0.275 83.566  0.051  2.262   6.2645e-02
   3_xyz:   8.434  0.066  0.458 81.636  0.033  2.322   7.6017e-02
   3_adp:   8.434  0.066  0.458 81.636  0.033  2.322   7.6017e-02
   3_occ:   8.434  0.066  0.458 81.636  0.033  2.322   7.6017e-02
   4_bss:   8.434  0.066  0.458 81.636  0.033  2.322   7.6017e-02
   4_xyz:   9.526  0.065  0.581 84.903  0.033  2.301   5.4004e-02
   4_adp:   9.526  0.065  0.581 84.903  0.033  2.301   5.4004e-02
   4_occ:   9.526  0.065  0.581 84.903  0.033  2.301   5.4004e-02
   5_bss:   9.526  0.065  0.581 84.903  0.033  2.301   5.4004e-02
   5_xyz:   7.822  0.044  0.575 84.166  0.030  2.301   4.4035e-02
   5_adp:   7.822  0.044  0.575 84.166  0.030  2.301   4.4035e-02
   5_occ:   7.822  0.044  0.575 84.166  0.030  2.301   4.4035e-02
   5_bss:   7.822  0.044  0.575 84.166  0.030  2.301   4.4035e-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:  85.50   0.00  12.19  85.50   0.00   9.31  75.33   0.00  27.90
   1_occ:  85.50   0.00  12.19  85.50   0.00   9.31  75.33   0.00  27.90
   2_bss:  85.50   0.00  12.19  85.50   0.00   9.31  75.33   0.00  27.90
   2_xyz:  85.50   0.00  12.19  85.50   0.00   9.31  75.33   0.00  27.90
   2_adp:  80.79   0.00  12.35  80.79   0.00   8.51  75.05   0.89  33.25
   2_occ:  80.79   0.00  12.35  80.79   0.00   8.51  75.05   0.89  33.25
   3_bss:  80.79   0.00  12.35  80.79   0.00   8.51  75.05   0.89  33.25
   3_xyz:  80.79   0.00  12.35  80.79   0.00   8.51  75.05   0.89  33.25
   3_adp:  89.69   0.00  13.10  89.69   0.00   8.59  83.58   2.17  37.67
   3_occ:  89.69   0.00  13.10  89.69   0.00   8.59  83.58   2.17  37.67
   4_bss:  89.69   0.00  13.10  89.69   0.00   8.59  83.58   2.17  37.67
   4_xyz:  89.69   0.00  13.10  89.69   0.00   8.59  83.58   2.17  37.67
   4_adp:  86.34   0.00  12.35  86.34   0.00   8.42  81.57   2.27  33.76
   4_occ:  86.34   0.00  12.35  86.34   0.00   8.42  81.57   2.27  33.76
   5_bss:  86.34   0.00  12.35  86.34   0.00   8.42  81.57   2.27  33.76
   5_xyz:  86.34   0.00  12.35  86.34   0.00   8.42  81.57   2.27  33.76
   5_adp:  85.22   0.00  12.23  85.22   0.00   8.39  78.73   2.36  33.10
   5_occ:  85.22   0.00  12.23  85.22   0.00   8.39  78.73   2.36  33.10
   5_bss:  87.48   2.26  14.48  87.48   2.26  10.65  80.99   4.62  35.36
------------------------------------------------------------------------
 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:    1.210    0.010    0.411
   1_adp:    1.210    0.010    0.411
   1_occ:    1.210    0.010    0.411
   2_bss:    1.210    0.010    0.411
   2_xyz:    1.398    0.016    0.576
   2_adp:    1.398    0.016    0.576
   2_occ:    1.398    0.016    0.576
   3_bss:    1.398    0.016    0.576
   3_xyz:    1.555    0.033    0.646
   3_adp:    1.555    0.033    0.646
   3_occ:    1.555    0.033    0.646
   4_bss:    1.555    0.033    0.646
   4_xyz:    1.796    0.065    0.666
   4_adp:    1.796    0.065    0.666
   4_occ:    1.796    0.065    0.666
   5_bss:    1.796    0.065    0.666
   5_xyz:    1.895    0.068    0.677
   5_adp:    1.895    0.068    0.677
   5_occ:    1.895    0.068    0.677
   5_bss:    1.895    0.068    0.677
------------------------------------------------------------------------

CPU time actual refinement: 342.69


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1135/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_1135/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1135/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1135/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1135/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 342.54 
  Macro-tasks:
    bulk solvent and scale       = 40.97  
    individual site refinement   = 141.15 
    weights calculation          = 33.18  
    collect and process          = 6.54   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 221.97 
  Micro-tasks:
    mask                            = 1.89   
    f_calc                          = 108.24 
    alpha_beta                      = 8.55   
    target                          = 1.21   
    gradients_wrt_atomic_parameters = 117.02 
    fmodel                         = 6.92   
    r_factors                      = 0.20   
    phase_errors                   = 10.33  
    foms                           = 0.31   
    TOTAL for micro-tasks          = 254.67 
NUMBER OF MASK CALCS=  4
Time per interpreted Python bytecode instruction: 4.848 micro seconds
Total CPU time: 5.94 minutes
from_scatterers_fft:    631 calls, 107.95 s
gradients_fft:          575 calls, 103.96 s

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

# Date 2008-01-16 Time 03:17:02 PST -0800 (1200482222.67 s)
Start R-work = 0.4662, R-free = 0.4561 (no bulk solvent and anisotropic scale)
Final R-work = 0.1316, R-free = 0.1764 (no bulk solvent and anisotropic scale)

Start R-work = 0.4576, R-free = 0.4474
Final R-work = 0.1148, R-free = 0.1592