# Date 2008-01-16 Time 03:07:23 PST -0800 (1200481643.49 s)
#phil __OFF__

Command line arguments: "../1105.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 25808
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1105

-------------------------------------------------------------------------------
  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, 45.9914, 86.39, 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, 45.9914, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2108 1.964
Completeness in resolution range: 0.934367
Completeness with d_max=infinity: 0.9317

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2108
                             d_min =   1.9640

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, 45.9914, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2108 1.964
Completeness in resolution range: 0.934367
Completeness with d_max=infinity: 0.9317

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2112 -  4.2043 [2206/2233]  1986   220  10.0%
  bin  2:  4.2043 -  3.3488 [2119/2139]  1907   212  10.0%
  bin  3:  3.3488 -  2.9289 [2084/2103]  1874   210  10.1%
  bin  4:  2.9289 -  2.6627 [2062/2092]  1854   208  10.1%
  bin  5:  2.6627 -  2.4727 [2056/2075]  1859   197   9.6%
  bin  6:  2.4727 -  2.3275 [2046/2071]  1833   213  10.4%
  bin  7:  2.3275 -  2.2113 [2045/2073]  1835   210  10.3%
  bin  8:  2.2113 -  2.1153 [2018/2054]  1819   199   9.9%
  bin  9:  2.1153 -  2.0340 [2015/2065]  1822   193   9.6%
  bin 10:  2.0340 -  1.9640 [ 938/2060]   841    97  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1105/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: 0.15 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:
        1.74 -     2.37: 29
        2.37 -     3.00: 1948
        3.00 -     3.63: 4627
        3.63 -     4.27: 9159
        4.27 -     4.90: 12563
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.736 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.941 3.040 x,y+1,z
  " O   HOH Z 204 " - " O   HOH Z 296 "  1.969 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28321 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_1105/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1105/model_refine_001.geo

CPU time processing inputs: 9.20


============================ 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 45.9914 86.39 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: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4942   r_free= 0.4897   ksol= 0.00   Bsol= 0.00   scale= 0.781    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.296936                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2112 -  4.6902 0.99   1423  161 0.4200 0.4209      6.6218      6.6501|
|  2:  4.6902 -  3.7410 0.99   1376  150 0.4201 0.4136      6.8411      6.8027|
|  3:  3.7410 -  3.2734 0.99   1344  150 0.4489 0.4322      6.6827      6.6857|
|  4:  3.2734 -  2.9766 0.99   1357  152 0.4910 0.4866      6.5432      6.5286|
|  5:  2.9766 -  2.7646 0.99   1331  147 0.5225 0.5137      6.3832      6.3982|
|  6:  2.7646 -  2.6025 0.99   1327  147 0.5275 0.5211      6.2863      6.2139|
|  7:  2.6025 -  2.4727 0.99   1322  140 0.5457 0.4919      6.2543      6.1946|
|  8:  2.4727 -  2.3655 0.98   1309  155 0.5240 0.5033       6.177      6.2113|
|  9:  2.3655 -  2.2747 0.98   1305  144 0.5429 0.5061      6.1355      6.1268|
| 10:  2.2747 -  2.1965 1.00   1310  155 0.5307 0.5233      6.0821      6.0592|
| 11:  2.1965 -  2.1280 0.98   1299  130 0.5140 0.5498      6.0446      6.0687|
| 12:  2.1280 -  2.0673 0.98   1304  156 0.5388 0.6016      5.9467       5.991|
| 13:  2.0673 -  2.0130 0.92   1218  126 0.5464 0.5273      5.8761      5.8104|
| 14:  2.0130 -  1.9640 0.31    405   46 0.5724 0.5304      5.8977      5.8287|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2112 -  4.6902  1423   161  0.64  39.51   0.78     0.70      92202.85|
|  2:  4.6902 -  3.7410  1376   150  0.68  37.32   0.85     0.76     120940.84|
|  3:  3.7410 -  3.2734  1344   150  0.56  47.39   0.84     0.69     128137.78|
|  4:  3.2734 -  2.9766  1357   152  0.45  55.74   0.77     0.56     115666.47|
|  5:  2.9766 -  2.7646  1331   147  0.34  64.19   0.73     0.43      94542.68|
|  6:  2.7646 -  2.6025  1327   147  0.32  66.08   0.71     0.38      80306.89|
|  7:  2.6025 -  2.4727  1322   140  0.30  67.79   0.72     0.35      70509.34|
|  8:  2.4727 -  2.3655  1309   155  0.30  67.32   0.73     0.36      63335.46|
|  9:  2.3655 -  2.2747  1305   144  0.31  67.00   0.72     0.36      56531.31|
| 10:  2.2747 -  2.1965  1310   155  0.31  67.05   0.74     0.37      51347.87|
| 11:  2.1965 -  2.1280  1299   130  0.26  70.91   0.77     0.32      51974.12|
| 12:  2.1280 -  2.0673  1304   156  0.21  74.39   0.75     0.28      48649.49|
| 13:  2.0673 -  2.0130  1218   126  0.22  74.02   0.70     0.29      41989.62|
| 14:  2.0130 -  1.9640   405    46  0.35  63.62   0.70     0.39      29145.17|
|alpha:            min =        0.28 max =            0.76 mean =         0.45|
|beta:             min =    29145.17 max =       128137.78 mean =     77723.11|
|figures of merit: min =        0.00 max =            1.00 mean =         0.38|
|phase err.(work): min =        0.00 max =           90.00 mean =        61.15|
|phase err.(test): min =        0.00 max =           90.00 mean =        61.33|
|-----------------------------------------------------------------------------|

============================== 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 = 20.537094             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.626   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.679914              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.130   (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:       33 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      167 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      688 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1524 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2652 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3930 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5073 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6537 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7748 |
|-----------------------------------------------------------------------------|
|-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 |       53.690 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.089    4.900  1.196 |       1.981 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.874)------------------------------------------|
|    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 = 11.874)------------------------------------------|
|    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: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4978   r_free= 0.4915   ksol= 0.00   Bsol= 0.00   scale= 0.752    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.297927                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4858   r_free= 0.4770   ksol= 0.35   Bsol= 6.71   scale= 0.979    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (8.86,9.41,7.21,0.00,0.00,0.00); trace/3= 8.49                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.291607                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.965003             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.784   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.642551              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 77.723   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4858      final r-factor (work) = 0.4186          |
| start r-factor (free) = 0.4770      final r-factor (free) = 0.4423          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 107.0641 = 16.97 * 0.50 * 6.2923 + 1.00 * 53.6898                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 53.0247 = 16.97 * 0.50 * 6.2337 + 1.00 * 0.1470                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4186      final r-factor (work) = 0.3767          |
| start r-factor (free) = 0.4423      final r-factor (free) = 0.4357          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.2537 = 1.64 * 1.00 * 6.2337 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.1593 = 1.64 * 1.00 * 6.1727 + 1.00 * 0.0203                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.874)------------------------------------------|
|    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   15.26    None  None   None       |
|    all(noH): 2823   0      0.00    85.22   15.26    None  None   None       |
|    Sol.    : 438    0      0.00    85.22   24.99    None  None   None       |
|    Mac.    : 2385   0      0.00    79.08   13.47    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: 1023   |   5:    42.609 -  51.131:   92        |
|      1:     8.522 -  17.044:  834   |   6:    51.131 -  59.653:   31        |
|      2:    17.044 -  25.565:  452   |   7:    59.653 -  68.174:   16        |
|      3:    25.565 -  34.087:  240   |   8:    68.174 -  76.696:    6        |
|      4:    34.087 -  42.609:  126   |   9:    76.696 -  85.218:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3767 r_free = 0.4357             target_work(ml) = 6.164         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3764 r_free = 0.4352             target_work(ml) = 6.164         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3764   r_free= 0.4352   ksol= 0.35   Bsol= 6.71   scale= 1.112    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (8.86,9.41,7.21,0.00,0.00,0.00); trace/3= 8.49                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.163879                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3732   r_free= 0.4320   ksol= 0.35   Bsol= 42.57   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.23,5.22,4.08,0.00,0.00,0.00); trace/3= 4.84                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.164255                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.746276             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.771  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.693907              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 144.557  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3732      final r-factor (work) = 0.3038          |
| start r-factor (free) = 0.4320      final r-factor (free) = 0.3660          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 39.4586 = 12.75 * 0.50 * 6.1683 + 1.00 * 0.1470                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.9096 = 12.75 * 0.50 * 6.0893 + 1.00 * 0.1018                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3038      final r-factor (work) = 0.2815          |
| start r-factor (free) = 0.3660      final r-factor (free) = 0.3499          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2457 = 0.69 * 1.00 * 6.0893 + 1.00 * 0.0203                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1570 = 0.69 * 1.00 * 5.9687 + 1.00 * 0.0152                               |
|-----------------------------------------------------------------------------|
| number of iterations = 10      |    number of function evaluations = 15     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.874)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    79.98   14.91    None  None   None       |
|    all(noH): 2823   0      0.00    79.98   14.91    None  None   None       |
|    Sol.    : 438    0      0.00    79.98   30.47    None  None   None       |
|    Mac.    : 2385   0      0.00    72.24   12.05    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 -   7.999: 1083   |   5:    39.992 -  47.991:   93        |
|      1:     7.999 -  15.997:  731   |   6:    47.991 -  55.989:   32        |
|      2:    15.997 -  23.995:  425   |   7:    55.989 -  63.988:   15        |
|      3:    23.995 -  31.994:  284   |   8:    63.988 -  71.986:    8        |
|      4:    31.994 -  39.992:  148   |   9:    71.986 -  79.984:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2815 r_free = 0.3499             target_work(ml) = 5.948         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2812 r_free = 0.3501             target_work(ml) = 5.948         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2812   r_free= 0.3501   ksol= 0.35   Bsol= 42.57   scale= 1.067   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.23,5.22,4.08,0.00,0.00,0.00); trace/3= 4.84                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.947549                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2799   r_free= 0.3462   ksol= 0.33   Bsol= 42.57   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.10,2.74,3.10,0.00,0.00,0.00); trace/3= 2.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.944007                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.724485              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 107.415  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.297917              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 111.599  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2799      final r-factor (work) = 0.2122          |
| start r-factor (free) = 0.3462      final r-factor (free) = 0.2714          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.1675 = 6.72 * 0.50 * 5.9679 + 1.00 * 0.1018                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.7133 = 6.72 * 0.50 * 5.8398 + 1.00 * 0.0786                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2122      final r-factor (work) = 0.1908          |
| start r-factor (free) = 0.2714      final r-factor (free) = 0.2440          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7558 = 0.30 * 1.00 * 5.8398 + 1.00 * 0.0161                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6934 = 0.30 * 1.00 * 5.6523 + 1.00 * 0.0095                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.874)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    78.78   14.47    None  None   None       |
|    all(noH): 2823   0      0.00    78.78   14.47    None  None   None       |
|    Sol.    : 438    0      2.41    78.09   35.29    None  None   None       |
|    Mac.    : 2385   0      0.00    78.78   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:     0.000 -   7.878: 1092   |   5:    39.391 -  47.269:  105        |
|      1:     7.878 -  15.756:  934   |   6:    47.269 -  55.147:   70        |
|      2:    15.756 -  23.634:  303   |   7:    55.147 -  63.025:   29        |
|      3:    23.634 -  31.513:  143   |   8:    63.025 -  70.903:    9        |
|      4:    31.513 -  39.391:  135   |   9:    70.903 -  78.781:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1908 r_free = 0.2440             target_work(ml) = 5.596         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1905 r_free = 0.2430             target_work(ml) = 5.594         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1905   r_free= 0.2430   ksol= 0.33   Bsol= 42.57   scale= 1.049   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.10,2.74,3.10,0.00,0.00,0.00); trace/3= 2.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.593919                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1891   r_free= 0.2416   ksol= 0.34   Bsol= 48.90   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.42,0.81,1.95,0.00,0.00,0.00); trace/3= 1.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.593156                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.516119              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.784  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.251464              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 138.471  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1891      final r-factor (work) = 0.1540          |
| start r-factor (free) = 0.2416      final r-factor (free) = 0.2013          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.1991 = 2.52 * 0.50 * 5.6599 + 1.00 * 0.0786                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.9806 = 2.52 * 0.50 * 5.5023 + 1.00 * 0.0583                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1540      final r-factor (work) = 0.1479          |
| start r-factor (free) = 0.2013      final r-factor (free) = 0.1976          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3930 = 0.25 * 1.00 * 5.5023 + 1.00 * 0.0094                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8410 = 0.25 * 1.00 * 5.3985 + 1.00 * 0.4835                               |
|-----------------------------------------------------------------------------|
| number of iterations = 6       |    number of function evaluations = 7      |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.874)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    78.91   14.35    None  None   None       |
|    all(noH): 2823   0      0.00    78.91   14.35    None  None   None       |
|    Sol.    : 438    0      2.87    78.04   35.61    None  None   None       |
|    Mac.    : 2385   0      0.00    78.91   10.44    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 -   7.891: 1118   |   5:    39.454 -  47.345:  104        |
|      1:     7.891 -  15.782:  943   |   6:    47.345 -  55.236:   72        |
|      2:    15.782 -  23.673:  269   |   7:    55.236 -  63.127:   29        |
|      3:    23.673 -  31.563:  141   |   8:    63.127 -  71.018:    9        |
|      4:    31.563 -  39.454:  135   |   9:    71.018 -  78.908:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1479 r_free = 0.1976             target_work(ml) = 5.387         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1478 r_free = 0.1973             target_work(ml) = 5.387         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1478   r_free= 0.1973   ksol= 0.34   Bsol= 48.90   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.42,0.81,1.95,0.00,0.00,0.00); trace/3= 1.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.386728                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1480   r_free= 0.1968   ksol= 0.32   Bsol= 48.04   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.04,0.30,1.73,0.00,0.00,0.00); trace/3= 1.02                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.385978                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.143336              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 114.526  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 9.764785              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.534   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1480      final r-factor (work) = 0.1304          |
| start r-factor (free) = 0.1968      final r-factor (free) = 0.1778          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.5441 = 3.14 * 0.50 * 5.3992 + 1.00 * 0.0583                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4545 = 3.14 * 0.50 * 5.3339 + 1.00 * 0.0713                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1304      final r-factor (work) = 0.1225          |
| start r-factor (free) = 0.1778      final r-factor (free) = 0.1730          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 52.0972 = 9.76 * 1.00 * 5.3339 + 1.00 * 0.0127                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 51.2599 = 9.76 * 1.00 * 5.2481 + 1.00 * 0.0134                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.874)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.30   15.12    None  None   None       |
|    all(noH): 2823   0      0.00    98.30   15.12    None  None   None       |
|    Sol.    : 438    0      3.36    98.30   41.29    None  None   None       |
|    Mac.    : 2385   0      0.00    92.97   10.31    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 -   9.830: 1530   |   5:    49.149 -  58.978:   87        |
|      1:     9.830 -  19.659:  718   |   6:    58.978 -  68.808:   55        |
|      2:    19.659 -  29.489:  178   |   7:    68.808 -  78.638:   34        |
|      3:    29.489 -  39.319:  111   |   8:    78.638 -  88.467:    7        |
|      4:    39.319 -  49.149:   98   |   9:    88.467 -  98.297:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1225 r_free = 0.1730             target_work(ml) = 5.232         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1224 r_free = 0.1728             target_work(ml) = 5.231         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1224   r_free= 0.1728   ksol= 0.32   Bsol= 48.04   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.04,0.30,1.73,0.00,0.00,0.00); trace/3= 1.02                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.231158                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2112 -  4.6902 0.99   1423  161 0.0981 0.1340      5.3869      5.5997|
|  2:  4.6902 -  3.7410 0.99   1376  150 0.0876 0.1163      5.4625      5.6676|
|  3:  3.7410 -  3.2734 0.99   1344  150 0.1142 0.1618      5.5241      5.8721|
|  4:  3.2734 -  2.9766 0.99   1357  152 0.1377 0.1739      5.5302      5.6503|
|  5:  2.9766 -  2.7646 0.99   1331  147 0.1466 0.1919      5.3953      5.6433|
|  6:  2.7646 -  2.6025 0.99   1327  147 0.1372 0.2098      5.2821      5.5412|
|  7:  2.6025 -  2.4727 0.99   1322  140 0.1399 0.1800      5.2556      5.4238|
|  8:  2.4727 -  2.3655 0.98   1309  155 0.1304 0.1955      5.1625      5.4416|
|  9:  2.3655 -  2.2747 0.98   1305  144 0.1347 0.2041      5.1349       5.413|
| 10:  2.2747 -  2.1965 1.00   1310  155 0.1258 0.1859      5.0456      5.2639|
| 11:  2.1965 -  2.1280 0.98   1299  130 0.1264 0.2059      5.0469       5.425|
| 12:  2.1280 -  2.0673 0.98   1304  156 0.1252 0.2010      4.9769      5.2431|
| 13:  2.0673 -  2.0130 0.92   1218  126 0.1258 0.1780      4.8779      5.1053|
| 14:  2.0130 -  1.9640 0.31    405   46 0.1089 0.1681      4.7417      4.9609|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2112 -  4.6902  1423   161  0.93   9.75   0.97     0.95       7916.52|
|  2:  4.6902 -  3.7410  1376   150  0.95   8.56   1.02     1.01       9904.44|
|  3:  3.7410 -  3.2734  1344   150  0.93  12.08   1.04     1.03      11249.96|
|  4:  3.2734 -  2.9766  1357   152  0.90  15.75   1.02     1.00      11881.71|
|  5:  2.9766 -  2.7646  1331   147  0.89  16.88   1.00     0.98       9292.87|
|  6:  2.7646 -  2.6025  1327   147  0.88  17.85   0.99     0.95       8072.28|
|  7:  2.6025 -  2.4727  1322   140  0.89  17.58   1.00     0.98       7583.92|
|  8:  2.4727 -  2.3655  1309   155  0.89  17.43   0.98     0.95       6429.69|
|  9:  2.3655 -  2.2747  1305   144  0.88  18.35   1.01     0.96       6253.88|
| 10:  2.2747 -  2.1965  1310   155  0.89  17.85   1.00     0.95       5403.96|
| 11:  2.1965 -  2.1280  1299   130  0.88  18.42   1.00     0.94       5449.38|
| 12:  2.1280 -  2.0673  1304   156  0.88  18.54   1.01     1.00       5142.54|
| 13:  2.0673 -  2.0130  1218   126  0.87  19.49   1.00     0.98       4256.11|
| 14:  2.0130 -  1.9640   405    46  0.90  16.33   0.98     0.94       3156.46|
|alpha:            min =        0.94 max =            1.03 mean =         0.98|
|beta:             min =     3156.46 max =        11881.71 mean =      7552.34|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.95 mean =        15.95|
|phase err.(test): min =        0.00 max =           89.77 mean =        15.21|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1224   r_free= 0.1727   ksol= 0.32   Bsol= 54.87   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.02,-0.73,0.71,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.230400                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.21 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1224   r_free= 0.1727   ksol= 0.32   Bsol= 54.87   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.02,-0.73,0.71,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.230400                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2112 -  4.6902 0.99   1423  161 0.0977 0.1336      5.3814      5.6004|
|  2:  4.6902 -  3.7410 0.99   1376  150 0.0880 0.1170      5.4651       5.674|
|  3:  3.7410 -  3.2734 0.99   1344  150 0.1144 0.1623      5.5264      5.8743|
|  4:  3.2734 -  2.9766 0.99   1357  152 0.1375 0.1737      5.5301      5.6497|
|  5:  2.9766 -  2.7646 0.99   1331  147 0.1463 0.1916      5.3942      5.6425|
|  6:  2.7646 -  2.6025 0.99   1327  147 0.1371 0.2095      5.2804      5.5396|
|  7:  2.6025 -  2.4727 0.99   1322  140 0.1397 0.1798      5.2538      5.4228|
|  8:  2.4727 -  2.3655 0.98   1309  155 0.1304 0.1953      5.1614      5.4403|
|  9:  2.3655 -  2.2747 0.98   1305  144 0.1347 0.2040      5.1339      5.4124|
| 10:  2.2747 -  2.1965 1.00   1310  155 0.1257 0.1856      5.0447       5.263|
| 11:  2.1965 -  2.1280 0.98   1299  130 0.1264 0.2057      5.0465      5.4243|
| 12:  2.1280 -  2.0673 0.98   1304  156 0.1252 0.2009      4.9766      5.2431|
| 13:  2.0673 -  2.0130 0.92   1218  126 0.1258 0.1778      4.8774      5.1047|
| 14:  2.0130 -  1.9640 0.31    405   46 0.1090 0.1679      4.7414      4.9603|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2112 -  4.6902  1423   161  0.94   9.70   0.97     0.95       7835.95|
|  2:  4.6902 -  3.7410  1376   150  0.95   8.58   1.02     1.01       9946.20|
|  3:  3.7410 -  3.2734  1344   150  0.93  12.16   1.04     1.03      11357.34|
|  4:  3.2734 -  2.9766  1357   152  0.90  15.78   1.02     1.00      11907.03|
|  5:  2.9766 -  2.7646  1331   147  0.89  16.87   1.00     0.99       9274.02|
|  6:  2.7646 -  2.6025  1327   147  0.88  17.81   0.99     0.95       8041.28|
|  7:  2.6025 -  2.4727  1322   140  0.89  17.55   1.00     0.98       7552.52|
|  8:  2.4727 -  2.3655  1309   155  0.89  17.40   0.99     0.95       6410.33|
|  9:  2.3655 -  2.2747  1305   144  0.88  18.32   1.01     0.96       6238.08|
| 10:  2.2747 -  2.1965  1310   155  0.89  17.83   1.00     0.95       5393.53|
| 11:  2.1965 -  2.1280  1299   130  0.88  18.41   1.00     0.94       5439.97|
| 12:  2.1280 -  2.0673  1304   156  0.88  18.53   1.01     1.00       5136.67|
| 13:  2.0673 -  2.0130  1218   126  0.87  19.47   1.01     0.98       4250.91|
| 14:  2.0130 -  1.9640   405    46  0.90  16.32   0.98     0.94       3153.00|
|alpha:            min =        0.94 max =            1.03 mean =         0.98|
|beta:             min =     3153.00 max =        11907.03 mean =      7548.17|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.90 mean =        15.94|
|phase err.(test): min =        0.00 max =           89.95 mean =        15.20|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.874)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.02    99.32   16.14    None  None   None       |
|    all(noH): 2823   0      1.02    99.32   16.14    None  None   None       |
|    Sol.    : 438    0      4.38    99.32   42.31    None  None   None       |
|    Mac.    : 2385   0      1.02    94.00   11.34    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.023 -  10.853: 1530   |   5:    50.171 -  60.001:   87        |
|      1:    10.853 -  20.682:  718   |   6:    60.001 -  69.831:   55        |
|      2:    20.682 -  30.512:  178   |   7:    69.831 -  79.660:   34        |
|      3:    30.512 -  40.342:  111   |   8:    79.660 -  89.490:    7        |
|      4:    40.342 -  50.171:   98   |   9:    89.490 -  99.320:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 348         
Filter by distance & map next to the model:
   mapped sites are within: 0.357 - 5.714
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 343 from: 348
   mapped sites are within: 0.704 - 5.714

peak=    9.067 closest distance to " CB  VAL A 230 " =    1.452
peak=    7.309 closest distance to " O   HOH Z 130 " =    1.381
peak=    6.777 closest distance to " CG  ARG A 138 " =    1.128
peak=    6.294 closest distance to " CG2 VAL A 296 " =    1.085
peak=    6.005 closest distance to " CD2 LEU A   5 " =    1.251
peak=    5.981 closest distance to " NE2 GLN A  11 " =    1.178
peak=    5.836 closest distance to " O   HOH Z  65 " =    1.370
peak=    5.725 closest distance to " O   HOH Z 222 " =    1.473
peak=    5.440 closest distance to " CD1AILE A 234 " =    1.051
peak=    5.196 closest distance to " CG  LEU A   5 " =    1.098
peak=    5.092 closest distance to " CB  PRO A  54 " =    1.063
peak=    5.081 closest distance to " CG  PRO A  54 " =    1.408
peak=    5.036 closest distance to " O   HOH Z   7 " =    1.599
peak=    5.026 closest distance to " CG  LEU A 228 " =    1.130
peak=    4.952 closest distance to " O   HOH Z 139 " =    1.622
peak=    4.926 closest distance to " O   HOH Z 232 " =    2.293
peak=    4.873 closest distance to " O   HOH Z   9 " =    1.515
peak=    4.864 closest distance to " O   HOH Z   2 " =    1.819
peak=    4.762 closest distance to " CB  VAL A 296 " =    1.157
peak=    4.743 closest distance to " CB  VAL A 230 " =    1.215
peak=    4.737 closest distance to " O   HOH Z 425 " =    1.698
peak=    4.712 closest distance to " O   HOH Z 410 " =    1.638
peak=    4.686 closest distance to " CB  GLN A 183 " =    1.269
peak=    4.679 closest distance to " O   HOH Z 427 " =    2.552
peak=    4.619 closest distance to " NH1 ARG A 138 " =    1.029
peak=    4.547 closest distance to " O   HOH Z  97 " =    1.395
peak=    4.525 closest distance to " O   HOH Z 126 " =    2.267
peak=    4.497 closest distance to " O   HOH Z 414 " =    1.401
peak=    4.476 closest distance to " O   HOH Z 111 " =    1.460
peak=    4.472 closest distance to " O   HOH Z 186 " =    1.236
peak=    4.470 closest distance to " O   HOH Z 193 " =    1.856
peak=    4.436 closest distance to " O   HOH Z 287 " =    1.926
peak=    4.433 closest distance to " O   HOH Z 133 " =    1.538
peak=    4.405 closest distance to " CB  GLN A 223 " =    1.511
peak=    4.385 closest distance to " O   HOH Z 144 " =    1.862
peak=    4.384 closest distance to " CG  LEU A 167 " =    1.238
peak=    4.373 closest distance to " O   HOH Z  63 " =    1.553
peak=    4.350 closest distance to " O   HOH Z 183 " =    1.354
peak=    4.345 closest distance to " CB  SER A  63 " =    1.316
peak=    4.345 closest distance to " CB  ASN A 148 " =    1.371
peak=    4.331 closest distance to " O   HOH Z  61 " =    1.598
peak=    4.306 closest distance to " O   HOH Z 369 " =    2.125
peak=    4.281 closest distance to " CB  ASP A 124 " =    0.795
peak=    4.267 closest distance to " O   HOH Z 298 " =    2.129
peak=    4.266 closest distance to " O   HOH Z 417 " =    1.327
peak=    4.244 closest distance to " CB  LEU A 237 " =    0.877
peak=    4.237 closest distance to " O   HOH Z  69 " =    2.412
peak=    4.216 closest distance to " O   HOH Z 167 " =    1.818
peak=    4.158 closest distance to " CG  LYS A  76 " =    1.594
peak=    4.126 closest distance to " CB  VAL A 202 " =    1.559
peak=    4.091 closest distance to " CD2 LEU A 228 " =    1.278
peak=    4.088 closest distance to " O   HOH Z  91 " =    2.460
peak=    4.087 closest distance to " O   HOH Z  58 " =    2.086
peak=    4.081 closest distance to " O   HOH Z 133 " =    2.437
peak=    4.078 closest distance to " CB  SER A   3 " =    1.492
peak=    4.077 closest distance to " CG  PRO A 198 " =    1.253
peak=    4.075 closest distance to " O   HOH Z 225 " =    1.509
peak=    4.044 closest distance to " O   HOH Z 374 " =    1.063
peak=    4.041 closest distance to " O   HOH Z 316 " =    3.043
peak=    4.039 closest distance to " O   HOH Z 380 " =    1.867
peak=    4.033 closest distance to " CD2 TRP A 179 " =    2.277
peak=    4.029 closest distance to " CB  TRP A 266 " =    1.073
peak=    4.025 closest distance to " NH1AARG A 145 " =    1.092
peak=    4.011 closest distance to " O   HOH Z 411 " =    3.103
peak=    4.006 closest distance to " O   HOH Z 373 " =    1.585
peak=    4.000 closest distance to " NZ BLYS A 290 " =    1.020
peak=    3.992 closest distance to " O   HOH Z  59 " =    1.990
peak=    3.991 closest distance to " N   TYR A  15 " =    0.961
peak=    3.984 closest distance to " O   HOH Z  78 " =    1.523
peak=    3.976 closest distance to " O   HOH Z 425 " =    2.151
peak=    3.958 closest distance to " CB  MET A  40 " =    0.953
peak=    3.933 closest distance to " O   HOH Z 418 " =    1.032
peak=    3.933 closest distance to " O   HOH Z 181 " =    2.310
peak=    3.929 closest distance to " CG2 ILE A 234 " =    0.896
peak=    3.923 closest distance to " O   ASP A 132 " =    3.888
peak=    3.919 closest distance to " CB  ARG A 275 " =    1.022
peak=    3.909 closest distance to " O   HOH Z 132 " =    1.117
peak=    3.888 closest distance to " CG1 ILE A  33 " =    1.189
peak=    3.873 closest distance to " NH1 ARG A  56 " =    1.134
peak=    3.868 closest distance to " O   HOH Z 147 " =    1.399
peak=    3.859 closest distance to " CD  GLN A 240 " =    1.673
peak=    3.855 closest distance to " CA  GLY A 267 " =    1.165
peak=    3.853 closest distance to " O   HOH Z 361 " =    1.321
peak=    3.822 closest distance to " O   HOH Z 217 " =    2.550
peak=    3.819 closest distance to " O   HOH Z 158 " =    2.761
peak=    3.816 closest distance to " O   HOH Z 371 " =    2.734
peak=    3.815 closest distance to " CA  SER A  87 " =    1.001
peak=    3.815 closest distance to " O   HOH Z  57 " =    1.208
peak=    3.809 closest distance to " O   HOH Z 122 " =    2.117
peak=    3.809 closest distance to " O   HOH Z  78 " =    2.480
peak=    3.806 closest distance to " O   HOH Z 193 " =    1.653
peak=    3.798 closest distance to " CD  ARG A  66 " =    2.370
peak=    3.798 closest distance to " O   HOH Z 424 " =    1.255
peak=    3.791 closest distance to " O   HOH Z 427 " =    1.128
peak=    3.791 closest distance to " O   MET A 105 " =    1.725
peak=    3.770 closest distance to " CD BLYS A 290 " =    1.069
peak=    3.751 closest distance to " O   HOH Z 405 " =    1.562
peak=    3.748 closest distance to " OG  SER A  62 " =    2.910
peak=    3.746 closest distance to " O   HOH Z 384 " =    1.451
peak=    3.744 closest distance to " O   HOH Z  59 " =    1.743
peak=    3.743 closest distance to " CB  GLU A 128 " =    1.160
peak=    3.741 closest distance to " CB  ALA A  10 " =    0.997
peak=    3.737 closest distance to " O   HOH Z  88 " =    2.585
peak=    3.734 closest distance to " O   HOH Z 305 " =    3.566
peak=    3.734 closest distance to " O   HOH Z 282 " =    1.998
peak=    3.733 closest distance to " O   HOH Z 115 " =    1.631
peak=    3.733 closest distance to " O   PRO A 198 " =    1.368
peak=    3.730 closest distance to " O   HOH Z 438 " =    2.065
peak=    3.727 closest distance to " CB  HIS A 108 " =    0.848
peak=    3.723 closest distance to " O   HOH Z 359 " =    1.349
peak=    3.719 closest distance to " CD  ARG A 138 " =    1.295
peak=    3.716 closest distance to " O   HOH Z 258 " =    2.033
peak=    3.706 closest distance to " OG BSER A 210 " =    1.288
peak=    3.700 closest distance to " CG  PRO A 213 " =    1.228
peak=    3.698 closest distance to " O   HOH Z 127 " =    1.021
peak=    3.697 closest distance to " O   HOH Z 108 " =    2.289
peak=    3.693 closest distance to " CB  SER A 216 " =    1.052
peak=    3.693 closest distance to " O   HOH Z  55 " =    1.948
peak=    3.690 closest distance to " CD  ARG A 159 " =    0.825
peak=    3.685 closest distance to " O   HOH Z 392 " =    1.271
peak=    3.685 closest distance to " OH  TYR A 186 " =    1.163
peak=    3.681 closest distance to " ND1 HIS A  81 " =    1.616
peak=    3.674 closest distance to " CB  VAL A 265 " =    1.265
peak=    3.674 closest distance to " O   HOH Z 148 " =    1.465
peak=    3.673 closest distance to " O   HOH Z 126 " =    1.480
peak=    3.669 closest distance to " CA  ASN A 215 " =    1.329
peak=    3.663 closest distance to " O   HOH Z  44 " =    2.523
peak=    3.661 closest distance to " CB  GLN A  88 " =    1.438
peak=    3.660 closest distance to " CZ  PHE A 192 " =    0.949
peak=    3.652 closest distance to " O   PRO A 198 " =    1.490
peak=    3.650 closest distance to " NE AARG A 275 " =    1.522
peak=    3.646 closest distance to " O   HOH Z 195 " =    1.532
peak=    3.640 closest distance to " O   ALA A 233 " =    1.905
peak=    3.632 closest distance to " O   HOH Z   1 " =    2.023
peak=    3.623 closest distance to " O   HOH Z  88 " =    3.067
peak=    3.622 closest distance to " O   HOH Z   3 " =    2.235
peak=    3.621 closest distance to " CG2 THR A 221 " =    1.408
peak=    3.619 closest distance to " O   HOH Z 132 " =    2.279
peak=    3.606 closest distance to " O   HOH Z 222 " =    1.867
peak=    3.601 closest distance to " CB  ASN A 187 " =    1.143
peak=    3.594 closest distance to " CG  PRO A 243 " =    1.102
peak=    3.576 closest distance to " OG  SER A  62 " =    3.180
peak=    3.576 closest distance to " O   HOH Z 313 " =    1.732
peak=    3.573 closest distance to " O   HOH Z 236 " =    1.688
peak=    3.567 closest distance to " O   HOH Z 350 " =    1.589
peak=    3.567 closest distance to " CB  ALA A 114 " =    1.547
peak=    3.561 closest distance to " CB  GLU A 277 " =    3.633
peak=    3.561 closest distance to " O   ASN A 209 " =    1.610
peak=    3.561 closest distance to " OD2 ASP A 286 " =    2.774
peak=    3.560 closest distance to " NE2 GLN A  58 " =    3.679
peak=    3.551 closest distance to " CH2 TRP A 266 " =    1.191
peak=    3.549 closest distance to " CZ3 TRP A  92 " =    1.164
peak=    3.546 closest distance to " CB  ILE A 234 " =    1.261
peak=    3.544 closest distance to " CB  THR A 157 " =    1.098
peak=    3.544 closest distance to " O   HOH Z 371 " =    1.836
peak=    3.544 closest distance to " CD1 LEU A 300 " =    1.178
peak=    3.541 closest distance to " CB  LEU A 228 " =    1.284
peak=    3.539 closest distance to " CB  GLU A 236 " =    1.234
peak=    3.537 closest distance to " CG  GLN A  88 " =    1.122
peak=    3.535 closest distance to " O   HOH Z 368 " =    2.232
peak=    3.532 closest distance to " CA  TYR A  30 " =    1.050
peak=    3.529 closest distance to " CB  MET A  47 " =    1.144
peak=    3.526 closest distance to " N   PHE A 130 " =    1.334
peak=    3.523 closest distance to " O   HOH Z  80 " =    1.550
peak=    3.522 closest distance to " O   HOH Z 184 " =    1.692
peak=    3.521 closest distance to " CD1 ILE A  33 " =    1.834
peak=    3.511 closest distance to " CB  ASN A  39 " =    0.973
peak=    3.509 closest distance to " O   HOH Z 423 " =    1.605
peak=    3.496 closest distance to " O   ALA A 165 " =    1.451
peak=    3.482 closest distance to " N   SER A 271 " =    0.970
peak=    3.478 closest distance to " O   HOH Z   9 " =    1.651
peak=    3.478 closest distance to " O   HOH Z  48 " =    1.462
peak=    3.475 closest distance to " O   HOH Z 217 " =    1.716
peak=    3.475 closest distance to " O   HOH Z 207 " =    2.360
peak=    3.468 closest distance to " O   HOH Z  37 " =    1.171
peak=    3.464 closest distance to " CA  ALA A 160 " =    0.975
peak=    3.459 closest distance to " NH1 ARG A  14 " =    0.986
peak=    3.457 closest distance to " CG2 VAL A 257 " =    0.890
peak=    3.454 closest distance to " CB  GLN A 103 " =    1.136
peak=    3.454 closest distance to " CA  ALA A  51 " =    1.124
peak=    3.454 closest distance to " CG  MET A 185 " =    1.296
peak=    3.452 closest distance to " CB  SER A 212 " =    1.259
peak=    3.448 closest distance to " O   HOH Z 193 " =    1.925
peak=    3.447 closest distance to " CB  TYR A 169 " =    0.769
peak=    3.443 closest distance to " O   HOH Z  30 " =    1.879
peak=    3.437 closest distance to " ND2 ASN A 249 " =    0.743
peak=    3.435 closest distance to " O   HOH Z  61 " =    1.542
peak=    3.434 closest distance to " CB  TRP A 150 " =    0.964
peak=    3.432 closest distance to " CZ BARG A 145 " =    2.207
peak=    3.432 closest distance to " O   HOH Z 268 " =    0.939
peak=    3.428 closest distance to " CA  TYR A 116 " =    1.511
peak=    3.427 closest distance to " O   HOH Z 133 " =    2.507
peak=    3.421 closest distance to " NE  ARG A  56 " =    3.554
peak=    3.418 closest distance to " CG  GLN A  55 " =    1.946
peak=    3.418 closest distance to " O   HOH Z  20 " =    1.813
peak=    3.416 closest distance to " CE3 TRP A 274 " =    1.262
peak=    3.412 closest distance to " O   HOH Z 422 " =    2.662
peak=    3.409 closest distance to " O   HOH Z 175 " =    2.117
peak=    3.409 closest distance to " CA  ARG A 139 " =    1.034
peak=    3.407 closest distance to " CG  GLN A  89 " =    1.450
peak=    3.405 closest distance to " CA  ASN A 127 " =    1.152
peak=    3.405 closest distance to " O   HOH Z 344 " =    1.163
peak=    3.403 closest distance to " CA  ILE A 234 " =    1.090
peak=    3.401 closest distance to " N   ALA A 256 " =    1.014
peak=    3.395 closest distance to " O   HOH Z 213 " =    2.297
peak=    3.391 closest distance to " CB  ASN A 142 " =    0.909
peak=    3.390 closest distance to " O   HOH Z 112 " =    1.244
peak=    3.387 closest distance to " CB  GLU A 236 " =    1.395
peak=    3.386 closest distance to " O   ALA A 291 " =    1.369
peak=    3.384 closest distance to " N   ASN A 127 " =    1.405
peak=    3.380 closest distance to " CA  LEU A 101 " =    1.378
peak=    3.379 closest distance to " CA  MET A  47 " =    1.209
peak=    3.379 closest distance to " O   HOH Z  55 " =    1.680
peak=    3.377 closest distance to " O   HOH Z 245 " =    1.258
peak=    3.376 closest distance to " O   HOH Z 368 " =    3.726
peak=    3.374 closest distance to " CG  ARG A 159 " =    0.987
peak=    3.373 closest distance to " CG1 ILE A 151 " =    1.045
peak=    3.372 closest distance to " O   HOH Z 109 " =    2.271
peak=    3.371 closest distance to " N   GLN A 278 " =    1.374
peak=    3.370 closest distance to " O   HOH Z  71 " =    2.518
peak=    3.369 closest distance to " O   HOH Z 409 " =    2.312
peak=    3.368 closest distance to " OE2 GLU A  53 " =    1.888
peak=    3.367 closest distance to " O   HOH Z  10 " =    1.827
peak=    3.367 closest distance to " O   HOH Z 180 " =    2.141
peak=    3.362 closest distance to " O   HOH Z  32 " =    2.137
peak=    3.362 closest distance to " CB  THR A  82 " =    1.163
peak=    3.360 closest distance to " N   ALA A   1 " =    2.283
peak=    3.359 closest distance to " O   HOH Z 214 " =    1.872
peak=    3.358 closest distance to " CG1 ILE A 120 " =    1.391
peak=    3.358 closest distance to " CE3 TRP A 150 " =    1.023
peak=    3.356 closest distance to " CB  ASN A 110 " =    1.198
peak=    3.353 closest distance to " NE1 TRP A 274 " =    0.966
peak=    3.352 closest distance to " O   HOH Z 280 " =    2.964
peak=    3.351 closest distance to " CB  SER A 210 " =    0.913
peak=    3.347 closest distance to " CG1 VAL A 296 " =    1.245
peak=    3.347 closest distance to " O   HOH Z 156 " =    2.944
peak=    3.346 closest distance to " O   GLY A 302 " =    2.299
peak=    3.345 closest distance to " CA  LYS A 117 " =    1.154
peak=    3.342 closest distance to " O   HOH Z 303 " =    2.741
peak=    3.342 closest distance to " CA  ARG A 195 " =    1.399
peak=    3.341 closest distance to " O   HOH Z 407 " =    1.528
peak=    3.336 closest distance to " O   HOH Z 119 " =    1.586
peak=    3.332 closest distance to " CB  SER A 276 " =    1.248
peak=    3.331 closest distance to " O   HOH Z 284 " =    1.530
peak=    3.330 closest distance to " O   HOH Z 171 " =    2.889
peak=    3.327 closest distance to " CB  LEU A 143 " =    0.920
peak=    3.326 closest distance to " OG BSER A 212 " =    2.583
peak=    3.323 closest distance to " O   HOH Z 146 " =    1.684
peak=    3.317 closest distance to " O   HOH Z  40 " =    2.095
peak=    3.313 closest distance to " O   HOH Z 273 " =    2.598
peak=    3.310 closest distance to " CG2 ILE A 106 " =    0.940
peak=    3.309 closest distance to " O   CYS A 168 " =    1.472
peak=    3.306 closest distance to " O   HOH Z 403 " =    1.474
peak=    3.301 closest distance to " O   HOH Z 145 " =    3.595
peak=    3.300 closest distance to " CA  ALA A 299 " =    0.892
peak=    3.299 closest distance to " OE2 GLU A   2 " =    1.816
peak=    3.294 closest distance to " CB  THR A  31 " =    1.538
peak=    3.288 closest distance to " O   HOH Z 128 " =    2.110
peak=    3.281 closest distance to " OG  SER A  22 " =    2.990
peak=    3.280 closest distance to " O   HOH Z 419 " =    1.851
peak=    3.279 closest distance to " CA  LEU A 282 " =    0.981
peak=    3.277 closest distance to " N   SER A  12 " =    1.654
peak=    3.274 closest distance to " O   HOH Z 260 " =    1.320
peak=    3.273 closest distance to " O   HOH Z 362 " =    2.259
peak=    3.266 closest distance to " CB  ARG A 138 " =    1.387
peak=    3.253 closest distance to " CB  PHE A 225 " =    1.421
peak=    3.253 closest distance to " N   SER A  97 " =    0.830
peak=    3.241 closest distance to " CB  ALA A 161 " =    1.079
peak=    3.240 closest distance to " NH2BARG A 190 " =    1.489
peak=    3.239 closest distance to " OG BSER A 258 " =    0.855
peak=    3.238 closest distance to " O   HOH Z 222 " =    2.109
peak=    3.238 closest distance to " CB AVAL A  41 " =    1.205
peak=    3.236 closest distance to " CB  LYS A 290 " =    1.308
peak=    3.231 closest distance to " O   HOH Z   6 " =    1.940
peak=    3.228 closest distance to " CA  ARG A 156 " =    1.038
peak=    3.224 closest distance to " CA  TRP A  92 " =    1.033
peak=    3.221 closest distance to " OG BSER A  99 " =    2.245
peak=    3.216 closest distance to " O   HOH Z  39 " =    2.357
peak=    3.215 closest distance to " N   VAL A 126 " =    1.153
peak=    3.214 closest distance to " CE  LYS A  76 " =    0.863
peak=    3.213 closest distance to " CG2 THR A  18 " =    1.844
peak=    3.212 closest distance to " CD1 ILE A  49 " =    1.463
peak=    3.210 closest distance to " CB  ARG A 190 " =    1.783
peak=    3.210 closest distance to " CB  LEU A 143 " =    1.015
peak=    3.209 closest distance to " CD  ARG A 269 " =    1.018
peak=    3.208 closest distance to " O   HOH Z 389 " =    1.776
peak=    3.207 closest distance to " O   HOH Z 289 " =    1.550
peak=    3.207 closest distance to " O   HOH Z 134 " =    1.389
peak=    3.203 closest distance to " N   ALA A 154 " =    0.704
peak=    3.202 closest distance to " O   HOH Z 327 " =    1.668
peak=    3.202 closest distance to " O   HOH Z  76 " =    1.163
peak=    3.200 closest distance to " O   HOH Z 383 " =    2.547
peak=    3.198 closest distance to " NH2 ARG A 159 " =    1.528
peak=    3.197 closest distance to " CD  GLU A 152 " =    0.760
peak=    3.196 closest distance to " CA  ASP A  50 " =    1.044
peak=    3.193 closest distance to " O   HOH Z 145 " =    2.400
peak=    3.187 closest distance to " O   HOH Z  39 " =    1.106
peak=    3.186 closest distance to " CB  ALA A  34 " =    1.103
peak=    3.186 closest distance to " CG BARG A 190 " =    1.375
peak=    3.185 closest distance to " O   HOH Z 153 " =    3.806
peak=    3.181 closest distance to " O   HOH Z 285 " =    2.682
peak=    3.180 closest distance to " O   HOH Z  44 " =    2.059
peak=    3.180 closest distance to " CG BARG A 102 " =    2.028
peak=    3.178 closest distance to " CA  THR A 221 " =    0.979
peak=    3.175 closest distance to " O   HOH Z 189 " =    3.612
peak=    3.173 closest distance to " CB  ASN A 285 " =    0.868
peak=    3.171 closest distance to " CE3 TRP A  85 " =    1.151
peak=    3.169 closest distance to " O   HOH Z  51 " =    1.542
peak=    3.159 closest distance to " O   HOH Z   1 " =    1.661
peak=    3.158 closest distance to " C   SER A 135 " =    0.766
peak=    3.157 closest distance to " CA  ALA A 158 " =    1.098
peak=    3.157 closest distance to " N   GLU A   2 " =    1.515
peak=    3.150 closest distance to " N   ASP A 162 " =    1.506
peak=    3.149 closest distance to " O   HOH Z 281 " =    4.594
peak=    3.147 closest distance to " O   HOH Z  59 " =    2.099
peak=    3.146 closest distance to " O   HOH Z 356 " =    1.286
peak=    3.143 closest distance to " O   HOH Z 219 " =    2.392
peak=    3.142 closest distance to " NE2 GLN A  58 " =    5.714
peak=    3.136 closest distance to " CE  MET A  93 " =    1.499
peak=    3.134 closest distance to " O   HOH Z  93 " =    3.072
peak=    3.134 closest distance to " O   HOH Z 248 " =    1.908
peak=    3.131 closest distance to " CD1 LEU A 167 " =    1.214
peak=    3.129 closest distance to " OG BSER A 164 " =    2.159
peak=    3.122 closest distance to " O   HOH Z 403 " =    1.487
peak=    3.120 closest distance to " CB  TRP A 179 " =    1.603
peak=    3.119 closest distance to " O   HOH Z 345 " =    3.346
peak=    3.114 closest distance to " CA  ILE A 106 " =    0.767
peak=    3.114 closest distance to " O   HOH Z 185 " =    1.908
peak=    3.112 closest distance to " O   HOH Z  88 " =    3.032
peak=    3.102 closest distance to " CA  ASP A 149 " =    1.343
peak=    3.102 closest distance to " NH2 ARG A 219 " =    1.842
peak=    3.083 closest distance to " O   THR A 294 " =    1.030
peak=    3.082 closest distance to " CZ  PHE A 218 " =    1.071
peak=    3.078 closest distance to " O   HOH Z 172 " =    2.486
peak=    3.077 closest distance to " CA  TYR A 186 " =    1.533
peak=    3.074 closest distance to " O   ARG A  56 " =    2.865
peak=    3.072 closest distance to " O   HOH Z  88 " =    2.125
peak=    3.068 closest distance to " CB  ALA A 227 " =    0.999
peak=    3.064 closest distance to " CA  THR A 264 " =    0.803
peak=    3.060 closest distance to " NH2AARG A 190 " =    1.618
peak=    3.053 closest distance to " CB  LYS A 117 " =    1.206
peak=    3.048 closest distance to " CB  GLU A 152 " =    1.483
peak=    3.028 closest distance to " OG ASER A 212 " =    1.737

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 216         
Filter by distance & map next to the model:
   mapped sites are within: 0.841 - 5.911
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 215 from: 216
   mapped sites are within: 0.841 - 5.911

peak=   -4.519 closest distance to " OE1 GLN A  88 " =    0.976
peak=   -4.517 closest distance to " OG BSER A 134 " =    1.606
peak=   -4.508 closest distance to " OG  SER A  87 " =    1.284
peak=   -4.479 closest distance to " CD  ARG A  14 " =    3.098
peak=   -4.440 closest distance to " CG2 VAL A 230 " =    1.069
peak=   -4.197 closest distance to " O   HOH Z 111 " =    2.063
peak=   -4.170 closest distance to " CG  ARG A 138 " =    1.012
peak=   -4.170 closest distance to " O   HOH Z 266 " =    4.968
peak=   -4.080 closest distance to " CB  ALA A  43 " =    2.477
peak=   -4.078 closest distance to " O   HOH Z 198 " =    2.385
peak=   -4.021 closest distance to " CG1 VAL A 296 " =    1.279
peak=   -4.016 closest distance to " O   HOH Z 377 " =    1.902
peak=   -4.009 closest distance to " OE1 GLU A 277 " =    2.319
peak=   -3.926 closest distance to " O   HOH Z 350 " =    1.807
peak=   -3.919 closest distance to " CB  ASP A  27 " =    2.459
peak=   -3.904 closest distance to " CG  GLN A 223 " =    2.427
peak=   -3.895 closest distance to " CD  ARG A 156 " =    1.952
peak=   -3.857 closest distance to " CB  ALA A   9 " =    2.446
peak=   -3.846 closest distance to " O   PRO A 198 " =    1.320
peak=   -3.844 closest distance to " O   HOH Z  52 " =    1.672
peak=   -3.825 closest distance to " O   ALA A   1 " =    1.212
peak=   -3.818 closest distance to " CA  GLY A 133 " =    2.011
peak=   -3.810 closest distance to " N   THR A 157 " =    1.563
peak=   -3.806 closest distance to " O   HOH Z 415 " =    1.177
peak=   -3.767 closest distance to " CB  VAL A 230 " =    0.993
peak=   -3.766 closest distance to " CD  LYS A 289 " =    2.359
peak=   -3.765 closest distance to " O   HOH Z 185 " =    2.244
peak=   -3.764 closest distance to " O   HOH Z  43 " =    1.683
peak=   -3.758 closest distance to " C   ALA A 158 " =    1.269
peak=   -3.756 closest distance to " O   HOH Z 292 " =    1.680
peak=   -3.753 closest distance to " CG  MET A 105 " =    0.955
peak=   -3.734 closest distance to " OG ASER A 134 " =    1.113
peak=   -3.720 closest distance to " CD  ARG A 138 " =    1.357
peak=   -3.716 closest distance to " CG  GLN A  88 " =    0.841
peak=   -3.715 closest distance to " CB  ALA A 248 " =    1.970
peak=   -3.701 closest distance to " CG  PRO A 163 " =    2.463
peak=   -3.693 closest distance to " N   ALA A  43 " =    2.620
peak=   -3.677 closest distance to " O   TYR A  30 " =    2.618
peak=   -3.666 closest distance to " CB  PRO A 243 " =    2.565
peak=   -3.655 closest distance to " O   ARG A 145 " =    1.375
peak=   -3.650 closest distance to " O   HOH Z  90 " =    2.932
peak=   -3.640 closest distance to " O   HOH Z 409 " =    5.911
peak=   -3.629 closest distance to " CB  ALA A 227 " =    2.373
peak=   -3.621 closest distance to " O   HOH Z 231 " =    1.812
peak=   -3.613 closest distance to " O   HOH Z 211 " =    1.446
peak=   -3.610 closest distance to " O   HOH Z 435 " =    3.017
peak=   -3.609 closest distance to " O   HOH Z 359 " =    1.675
peak=   -3.605 closest distance to " O   HOH Z 131 " =    4.066
peak=   -3.586 closest distance to " O   SER A 135 " =    1.468
peak=   -3.582 closest distance to " O   ASP A 191 " =    1.589
peak=   -3.578 closest distance to " CG2 THR A  31 " =    2.457
peak=   -3.577 closest distance to " OG  SER A  28 " =    1.897
peak=   -3.576 closest distance to " CB  ALA A 248 " =    2.379
peak=   -3.571 closest distance to " O   HOH Z 207 " =    1.981
peak=   -3.568 closest distance to " O   HOH Z 166 " =    1.378
peak=   -3.567 closest distance to " O   HOH Z  13 " =    1.768
peak=   -3.554 closest distance to " O   HOH Z 407 " =    3.243
peak=   -3.552 closest distance to " O   HOH Z 426 " =    1.646
peak=   -3.545 closest distance to " CG  TRP A 266 " =    1.595
peak=   -3.544 closest distance to " CG2 VAL A 296 " =    1.381
peak=   -3.538 closest distance to " O   HOH Z 389 " =    2.033
peak=   -3.536 closest distance to " OG  SER A 245 " =    1.263
peak=   -3.535 closest distance to " NH2AARG A 275 " =    5.725
peak=   -3.534 closest distance to " CD1 LEU A 101 " =    2.257
peak=   -3.530 closest distance to " O   VAL A 197 " =    1.673
peak=   -3.521 closest distance to " O   HOH Z 216 " =    1.903
peak=   -3.520 closest distance to " O   HOH Z 134 " =    2.795
peak=   -3.517 closest distance to " O   HOH Z 385 " =    0.904
peak=   -3.501 closest distance to " C   ARG A 269 " =    1.466
peak=   -3.498 closest distance to " NH2 ARG A  79 " =    2.018
peak=   -3.494 closest distance to " CB  ASP A 132 " =    2.348
peak=   -3.493 closest distance to " O   HOH Z 275 " =    1.547
peak=   -3.490 closest distance to " CA  GLY A 203 " =    2.207
peak=   -3.486 closest distance to " O   GLN A  11 " =    1.360
peak=   -3.486 closest distance to " O   ASN A 301 " =    1.291
peak=   -3.475 closest distance to " CD2 LEU A 237 " =    2.643
peak=   -3.474 closest distance to " CD1 LEU A 255 " =    3.102
peak=   -3.473 closest distance to " CB  ALA A 114 " =    2.413
peak=   -3.461 closest distance to " CE2 TYR A  30 " =    2.671
peak=   -3.461 closest distance to " O   HOH Z 385 " =    1.429
peak=   -3.459 closest distance to " O   HOH Z 298 " =    2.604
peak=   -3.456 closest distance to " O   HOH Z  60 " =    2.184
peak=   -3.456 closest distance to " CA  GLY A 241 " =    2.182
peak=   -3.455 closest distance to " O   PRO A 163 " =    1.938
peak=   -3.450 closest distance to " CD2 TYR A 116 " =    2.254
peak=   -3.447 closest distance to " CE2 TYR A 116 " =    3.134
peak=   -3.444 closest distance to " OH  TYR A 214 " =    1.106
peak=   -3.428 closest distance to " CB  PRO A 163 " =    2.316
peak=   -3.423 closest distance to " CB  ALA A 291 " =    2.007
peak=   -3.417 closest distance to " CB  PHE A 130 " =    1.339
peak=   -3.412 closest distance to " N   ASP A 171 " =    2.540
peak=   -3.412 closest distance to " CD2 LEU A   5 " =    0.989
peak=   -3.408 closest distance to " O   HOH Z 168 " =    1.730
peak=   -3.406 closest distance to " CB  ASN A  39 " =    2.050
peak=   -3.401 closest distance to " O   HOH Z 353 " =    2.004
peak=   -3.401 closest distance to " O   ILE A 106 " =    2.217
peak=   -3.400 closest distance to " CA  GLY A  98 " =    1.855
peak=   -3.398 closest distance to " CE  MET A 113 " =    2.258
peak=   -3.395 closest distance to " CG2AVAL A  41 " =    2.863
peak=   -3.395 closest distance to " CB  PRO A  54 " =    2.498
peak=   -3.395 closest distance to " CB  SER A  63 " =    3.262
peak=   -3.390 closest distance to " N   THR A 235 " =    1.107
peak=   -3.387 closest distance to " O   PRO A 243 " =    2.351
peak=   -3.382 closest distance to " O   HOH Z 282 " =    4.733
peak=   -3.370 closest distance to " OG  SER A  87 " =    1.578
peak=   -3.368 closest distance to " OE2 GLU A 152 " =    1.068
peak=   -3.367 closest distance to " O   HOH Z 290 " =    1.489
peak=   -3.359 closest distance to " N   PRO A 163 " =    1.623
peak=   -3.357 closest distance to " OD2 ASP A  50 " =    1.631
peak=   -3.357 closest distance to " NH2BARG A 275 " =    1.572
peak=   -3.350 closest distance to " O   HOH Z 389 " =    1.360
peak=   -3.350 closest distance to " NE2 GLN A 223 " =    1.408
peak=   -3.350 closest distance to " O   HOH Z 236 " =    1.185
peak=   -3.349 closest distance to " O   HOH Z 189 " =    2.546
peak=   -3.347 closest distance to " O   HOH Z  60 " =    2.399
peak=   -3.346 closest distance to " OD1 ASN A  60 " =    1.021
peak=   -3.343 closest distance to " OG  SER A 141 " =    1.809
peak=   -3.339 closest distance to " O   HOH Z 198 " =    1.788
peak=   -3.334 closest distance to " OD1 ASN A 187 " =    1.477
peak=   -3.334 closest distance to " C   ASN A 285 " =    2.209
peak=   -3.332 closest distance to " OD1 ASN A 148 " =    1.704
peak=   -3.332 closest distance to " C   LYS A  76 " =    1.269
peak=   -3.325 closest distance to " CB  SER A 271 " =    1.066
peak=   -3.325 closest distance to " N   ARG A 138 " =    1.549
peak=   -3.324 closest distance to " O   HOH Z 118 " =    1.651
peak=   -3.323 closest distance to " O   ALA A  84 " =    1.714
peak=   -3.320 closest distance to " OE1 GLN A  88 " =    1.527
peak=   -3.319 closest distance to " O   HOH Z  98 " =    2.019
peak=   -3.316 closest distance to " O   HOH Z 193 " =    1.747
peak=   -3.305 closest distance to " O   VAL A 189 " =    2.539
peak=   -3.301 closest distance to " O   HOH Z 298 " =    1.069
peak=   -3.300 closest distance to " O   SER A  22 " =    2.685
peak=   -3.295 closest distance to " O   GLY A 211 " =    1.280
peak=   -3.295 closest distance to " OG  SER A  26 " =    1.130
peak=   -3.293 closest distance to " O   HOH Z 156 " =    1.983
peak=   -3.293 closest distance to " O   HOH Z 103 " =    1.711
peak=   -3.288 closest distance to " NE2 GLN A  58 " =    2.966
peak=   -3.282 closest distance to " CZ  TYR A 169 " =    1.517
peak=   -3.276 closest distance to " CB  TRP A  85 " =    2.543
peak=   -3.270 closest distance to " CZ  PHE A  59 " =    1.534
peak=   -3.269 closest distance to " O   SER A 271 " =    2.145
peak=   -3.268 closest distance to " OG1 THR A 178 " =    1.294
peak=   -3.268 closest distance to " NE BARG A 102 " =    2.137
peak=   -3.267 closest distance to " CH2 TRP A 179 " =    2.060
peak=   -3.265 closest distance to " O   HOH Z 351 " =    1.492
peak=   -3.264 closest distance to " O   HOH Z 143 " =    1.096
peak=   -3.261 closest distance to " O   HOH Z  53 " =    1.705
peak=   -3.259 closest distance to " CD2 LEU A 237 " =    2.878
peak=   -3.256 closest distance to " CE2 PHE A 218 " =    2.538
peak=   -3.254 closest distance to " OG  SER A  97 " =    2.121
peak=   -3.250 closest distance to " C   HIS A 108 " =    1.088
peak=   -3.248 closest distance to " O   HOH Z 108 " =    1.833
peak=   -3.241 closest distance to " O   HOH Z 281 " =    2.936
peak=   -3.240 closest distance to " O   HOH Z 113 " =    2.482
peak=   -3.240 closest distance to " OD1 ASN A 301 " =    1.876
peak=   -3.237 closest distance to " CG  ASN A  45 " =    1.886
peak=   -3.234 closest distance to " O   HOH Z   9 " =    1.576
peak=   -3.228 closest distance to " CZ2 TRP A  92 " =    2.753
peak=   -3.227 closest distance to " CG2 ILE A 151 " =    2.585
peak=   -3.223 closest distance to " CB  TYR A  15 " =    2.112
peak=   -3.222 closest distance to " N   VAL A 125 " =    0.867
peak=   -3.222 closest distance to " O   HOH Z  52 " =    1.476
peak=   -3.221 closest distance to " N   SER A 134 " =    1.109
peak=   -3.219 closest distance to " O   HOH Z  51 " =    1.033
peak=   -3.214 closest distance to " CD1 PHE A  59 " =    2.016
peak=   -3.212 closest distance to " O   HOH Z 197 " =    3.319
peak=   -3.209 closest distance to " O   HOH Z  65 " =    1.357
peak=   -3.208 closest distance to " N   ARG A 195 " =    1.520
peak=   -3.207 closest distance to " CD2 PHE A 225 " =    2.828
peak=   -3.204 closest distance to " OE2 GLU A 152 " =    2.313
peak=   -3.203 closest distance to " O   THR A  42 " =    2.427
peak=   -3.202 closest distance to " C   ASN A 187 " =    1.734
peak=   -3.202 closest distance to " C   SER A 206 " =    1.474
peak=   -3.200 closest distance to " O   HOH Z 352 " =    2.210
peak=   -3.198 closest distance to " O   ALA A  51 " =    1.318
peak=   -3.198 closest distance to " O   TRP A  70 " =    1.533
peak=   -3.186 closest distance to " CE  LYS A  76 " =    2.792
peak=   -3.182 closest distance to " O   HOH Z 125 " =    2.903
peak=   -3.181 closest distance to " CB  ARG A  79 " =    2.551
peak=   -3.178 closest distance to " O   HOH Z  97 " =    1.380
peak=   -3.176 closest distance to " O   HOH Z  11 " =    1.875
peak=   -3.175 closest distance to " CD  ARG A 139 " =    1.561
peak=   -3.173 closest distance to " O   HOH Z  39 " =    1.256
peak=   -3.170 closest distance to " NH2 ARG A 219 " =    1.726
peak=   -3.168 closest distance to " O   HOH Z 359 " =    3.502
peak=   -3.165 closest distance to " N   SER A 276 " =    1.325
peak=   -3.164 closest distance to " O   ILE A  49 " =    1.642
peak=   -3.163 closest distance to " ND2 ASN A 187 " =    1.522
peak=   -3.161 closest distance to " CD2 LEU A 237 " =    2.232
peak=   -3.160 closest distance to " CB  ALA A 161 " =    2.624
peak=   -3.159 closest distance to " O   VAL A  67 " =    2.761
peak=   -3.156 closest distance to " O   GLY A  80 " =    2.522
peak=   -3.155 closest distance to " O   HOH Z 414 " =    1.635
peak=   -3.154 closest distance to " CZ3 TRP A 179 " =    1.244
peak=   -3.152 closest distance to " O   HOH Z 297 " =    3.694
peak=   -3.143 closest distance to " O   HOH Z 102 " =    1.594
peak=   -3.134 closest distance to " CD2 TYR A 293 " =    2.070
peak=   -3.120 closest distance to " OG  SER A 206 " =    1.813
peak=   -3.115 closest distance to " CD1 LEU A 297 " =    2.271
peak=   -3.114 closest distance to " O   HOH Z 200 " =    3.483
peak=   -3.111 closest distance to " CG2 VAL A 202 " =    2.760
peak=   -3.102 closest distance to " CB  CYS A 254 " =    1.876
peak=   -3.091 closest distance to " O   HOH Z 389 " =    4.518
peak=   -3.085 closest distance to " O   HOH Z 394 " =    1.502
peak=   -3.080 closest distance to " CG  MET A  40 " =    2.156
peak=   -3.074 closest distance to " CE3 TRP A 150 " =    2.754
peak=   -3.073 closest distance to " C   MET A 188 " =    1.461
peak=   -3.069 closest distance to " CD  LYS A 166 " =    2.342
peak=   -3.067 closest distance to " CD1 ILE A 199 " =    2.637
peak=   -3.062 closest distance to " O   HOH Z 114 " =    1.751
peak=   -3.060 closest distance to " O   ALA A  10 " =    1.869
peak=   -3.053 closest distance to " CZ  ARG A  24 " =    1.741
peak=   -3.049 closest distance to " CD  GLU A 277 " =    1.269
peak=   -3.045 closest distance to " CG1 VAL A  78 " =    2.331
peak=   -3.041 closest distance to " O   HOH Z 112 " =    1.402

================= 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    :  0.4942 0.4897   6.296936e+00   6.286607e+00
   1_bss:  0.4858 0.4770   6.291607e+00   6.279604e+00
   1_xyz:  0.4186 0.4423   6.213847e+00   6.239100e+00
   1_adp:  0.3767 0.4357   6.164475e+00   6.237165e+00
   1_occ:  0.3764 0.4352   6.163879e+00   6.237418e+00
   2_bss:  0.3732 0.4320   6.164255e+00   6.237071e+00
   2_xyz:  0.3038 0.3660   5.995229e+00   6.121737e+00
   2_adp:  0.2815 0.3499   5.948044e+00   6.086766e+00
   2_occ:  0.2812 0.3501   5.947549e+00   6.086514e+00
   3_bss:  0.2799 0.3462   5.944007e+00   6.081144e+00
   3_xyz:  0.2122 0.2714   5.701119e+00   5.880482e+00
   3_adp:  0.1908 0.2440   5.595945e+00   5.784316e+00
   3_occ:  0.1905 0.2430   5.593919e+00   5.781967e+00
   4_bss:  0.1891 0.2416   5.593156e+00   5.780640e+00
   4_xyz:  0.1540 0.2013   5.417574e+00   5.628616e+00
   4_adp:  0.1479 0.1976   5.387496e+00   5.606496e+00
   4_occ:  0.1478 0.1973   5.386728e+00   5.605540e+00
   5_bss:  0.1480 0.1968   5.385978e+00   5.603844e+00
   5_xyz:  0.1304 0.1778   5.276141e+00   5.506822e+00
   5_adp:  0.1225 0.1730   5.231630e+00   5.477033e+00
   5_occ:  0.1224 0.1728   5.231158e+00   5.476408e+00
   5_bss:  0.1224 0.1727   5.230400e+00   5.476502e+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:  0.346   6.706   8.856   9.413   7.207   0.000   0.000   0.000
   1_xyz:  0.346   6.706   8.856   9.413   7.207   0.000   0.000   0.000
   1_adp:  0.346   6.706   8.856   9.413   7.207   0.000   0.000   0.000
   1_occ:  0.346   6.706   8.856   9.413   7.207   0.000   0.000   0.000
   2_bss:  0.348  42.566   5.230   5.221   4.080   0.000   0.000   0.000
   2_xyz:  0.348  42.566   5.230   5.221   4.080   0.000   0.000   0.000
   2_adp:  0.348  42.566   5.230   5.221   4.080   0.000   0.000   0.000
   2_occ:  0.348  42.566   5.230   5.221   4.080   0.000   0.000   0.000
   3_bss:  0.334  42.566   3.098   2.742   3.100   0.000   0.000   0.000
   3_xyz:  0.334  42.566   3.098   2.742   3.100   0.000   0.000   0.000
   3_adp:  0.334  42.566   3.098   2.742   3.100   0.000   0.000   0.000
   3_occ:  0.334  42.566   3.098   2.742   3.100   0.000   0.000   0.000
   4_bss:  0.335  48.905   1.424   0.808   1.946   0.000   0.000   0.000
   4_xyz:  0.335  48.905   1.424   0.808   1.946   0.000   0.000   0.000
   4_adp:  0.335  48.905   1.424   0.808   1.946   0.000   0.000   0.000
   4_occ:  0.335  48.905   1.424   0.808   1.946   0.000   0.000   0.000
   5_bss:  0.325  48.043   1.041   0.295   1.732   0.000   0.000   0.000
   5_xyz:  0.325  48.043   1.041   0.295   1.732   0.000   0.000   0.000
   5_adp:  0.325  48.043   1.041   0.295   1.732   0.000   0.000   0.000
   5_occ:  0.325  48.043   1.041   0.295   1.732   0.000   0.000   0.000
   5_bss:  0.320  54.867   0.019  -0.727   0.709   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  61.167 0.3787  0.4528    77722.911
   1_bss:  61.117 0.3784  0.5766    76497.454
   1_xyz:  54.223 0.4659  0.6960    62150.498
   1_adp:  52.839 0.4834  0.7836    61044.475
   1_occ:  52.868 0.4831  0.7822    61123.767
   2_bss:  52.532 0.4873  0.7004    60698.220
   2_xyz:  41.039 0.6291  0.8850    39241.047
   2_adp:  38.093 0.6650  0.9293    35237.323
   2_occ:  38.099 0.6649  0.9284    35207.800
   3_bss:  37.669 0.6695  0.8737    34379.677
   3_xyz:  27.579 0.7829  0.9862    19317.068
   3_adp:  23.849 0.8231  1.0161    15315.866
   3_occ:  23.785 0.8236  1.0158    15204.695
   4_bss:  23.696 0.8245  0.9606    15120.179
   4_xyz:  19.589 0.8654  0.9803    10692.915
   4_adp:  18.983 0.8714  0.9814    10268.922
   4_occ:  18.961 0.8716  0.9812    10232.939
   5_bss:  18.919 0.8719  0.9682    10174.751
   5_xyz:  16.606 0.8928  0.9802     8149.172
   5_adp:  15.890 0.8992  0.9758     7565.476
   5_occ:  15.878 0.8992  0.9757     7552.338
   5_bss:  15.868 0.8993  0.9758     7548.161
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.089   5.3690e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.089   5.3690e+01
   1_xyz:   1.707  0.013  0.108 18.469  0.007  4.106   1.4703e-01
   1_adp:   1.707  0.013  0.108 18.469  0.007  4.106   1.4703e-01
   1_occ:   1.707  0.013  0.108 18.469  0.007  4.106   1.4703e-01
   2_bss:   1.707  0.013  0.108 18.469  0.007  4.106   1.4703e-01
   2_xyz:   1.258  0.009  0.092 16.953  0.005  4.104   1.0178e-01
   2_adp:   1.258  0.009  0.092 16.953  0.005  4.104   1.0178e-01
   2_occ:   1.258  0.009  0.092 16.953  0.005  4.104   1.0178e-01
   3_bss:   1.258  0.009  0.092 16.953  0.005  4.104   1.0178e-01
   3_xyz:   1.128  0.008  0.081 16.028  0.004  4.124   7.8616e-02
   3_adp:   1.128  0.008  0.081 16.028  0.004  4.124   7.8616e-02
   3_occ:   1.128  0.008  0.081 16.028  0.004  4.124   7.8616e-02
   4_bss:   1.128  0.008  0.081 16.028  0.004  4.124   7.8616e-02
   4_xyz:   0.943  0.006  0.071 15.499  0.003  4.118   5.8308e-02
   4_adp:   0.943  0.006  0.071 15.499  0.003  4.118   5.8308e-02
   4_occ:   0.943  0.006  0.071 15.499  0.003  4.118   5.8308e-02
   5_bss:   0.943  0.006  0.071 15.499  0.003  4.118   5.8308e-02
   5_xyz:   1.103  0.008  0.086 15.694  0.004  4.109   7.1332e-02
   5_adp:   1.103  0.008  0.086 15.694  0.004  4.109   7.1332e-02
   5_occ:   1.103  0.008  0.086 15.694  0.004  4.109   7.1332e-02
   5_bss:   1.103  0.008  0.086 15.694  0.004  4.109   7.1332e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9592e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9592e+00
   1_xyz:  13.398  0.187  0.425 87.707  0.043  2.185   1.0284e-01
   1_adp:  13.398  0.187  0.425 87.707  0.043  2.185   1.0284e-01
   1_occ:  13.398  0.187  0.425 87.707  0.043  2.185   1.0284e-01
   2_bss:  13.398  0.187  0.425 87.707  0.043  2.185   1.0284e-01
   2_xyz:   7.595  0.079  0.382 79.475  0.051  2.122   6.1864e-02
   2_adp:   7.595  0.079  0.382 79.475  0.051  2.122   6.1864e-02
   2_occ:   7.595  0.079  0.382 79.475  0.051  2.122   6.1864e-02
   3_bss:   7.595  0.079  0.382 79.475  0.051  2.122   6.1864e-02
   3_xyz:   8.546  0.054  0.355 80.131  0.029  2.159   7.4824e-02
   3_adp:   8.546  0.054  0.355 80.131  0.029  2.159   7.4824e-02
   3_occ:   8.546  0.054  0.355 80.131  0.029  2.159   7.4824e-02
   4_bss:   8.546  0.054  0.355 80.131  0.029  2.159   7.4824e-02
   4_xyz:   7.706  0.044  0.339 83.077  0.032  2.357   4.8454e-02
   4_adp:   7.706  0.044  0.339 83.077  0.032  2.357   4.8454e-02
   4_occ:   7.706  0.044  0.339 83.077  0.032  2.357   4.8454e-02
   5_bss:   7.706  0.044  0.339 83.077  0.032  2.357   4.8454e-02
   5_xyz:   9.635  0.072  0.492 82.671  0.037  2.246   4.7318e-02
   5_adp:   9.635  0.072  0.492 82.671  0.037  2.246   4.7318e-02
   5_occ:   9.635  0.072  0.492 82.671  0.037  2.246   4.7318e-02
   5_bss:   9.635  0.072  0.492 82.671  0.037  2.246   4.7318e-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:  85.22   0.00  15.26  79.08   0.00  13.47  85.22   0.00  24.99
   1_occ:  85.22   0.00  15.26  79.08   0.00  13.47  85.22   0.00  24.99
   2_bss:  85.22   0.00  15.26  79.08   0.00  13.47  85.22   0.00  24.99
   2_xyz:  85.22   0.00  15.26  79.08   0.00  13.47  85.22   0.00  24.99
   2_adp:  79.98   0.00  14.91  72.24   0.00  12.05  79.98   0.00  30.47
   2_occ:  79.98   0.00  14.91  72.24   0.00  12.05  79.98   0.00  30.47
   3_bss:  79.98   0.00  14.91  72.24   0.00  12.05  79.98   0.00  30.47
   3_xyz:  79.98   0.00  14.91  72.24   0.00  12.05  79.98   0.00  30.47
   3_adp:  78.78   0.00  14.47  78.78   0.00  10.65  78.09   2.41  35.29
   3_occ:  78.78   0.00  14.47  78.78   0.00  10.65  78.09   2.41  35.29
   4_bss:  78.78   0.00  14.47  78.78   0.00  10.65  78.09   2.41  35.29
   4_xyz:  78.78   0.00  14.47  78.78   0.00  10.65  78.09   2.41  35.29
   4_adp:  78.91   0.00  14.35  78.91   0.00  10.44  78.04   2.87  35.61
   4_occ:  78.91   0.00  14.35  78.91   0.00  10.44  78.04   2.87  35.61
   5_bss:  78.91   0.00  14.35  78.91   0.00  10.44  78.04   2.87  35.61
   5_xyz:  78.91   0.00  14.35  78.91   0.00  10.44  78.04   2.87  35.61
   5_adp:  98.30   0.00  15.12  92.97   0.00  10.31  98.30   3.36  41.29
   5_occ:  98.30   0.00  15.12  92.97   0.00  10.31  98.30   3.36  41.29
   5_bss:  99.32   1.02  16.14  94.00   1.02  11.34  99.32   4.38  42.31
------------------------------------------------------------------------
 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:    1.252    0.027    0.411
   1_adp:    1.252    0.027    0.411
   1_occ:    1.252    0.027    0.411
   2_bss:    1.252    0.027    0.411
   2_xyz:    1.507    0.029    0.602
   2_adp:    1.507    0.029    0.602
   2_occ:    1.507    0.029    0.602
   3_bss:    1.507    0.029    0.602
   3_xyz:    1.851    0.042    0.722
   3_adp:    1.851    0.042    0.722
   3_occ:    1.851    0.042    0.722
   4_bss:    1.851    0.042    0.722
   4_xyz:    2.092    0.015    0.793
   4_adp:    2.092    0.015    0.793
   4_occ:    2.092    0.015    0.793
   5_bss:    2.092    0.015    0.793
   5_xyz:    2.197    0.037    0.822
   5_adp:    2.197    0.037    0.822
   5_occ:    2.197    0.037    0.822
   5_bss:    2.197    0.037    0.822
------------------------------------------------------------------------

CPU time actual refinement: 348.51


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1105/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_1105/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1105/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1105/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1105/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 348.33 
  Macro-tasks:
    bulk solvent and scale       = 41.46  
    individual site refinement   = 145.82 
    weights calculation          = 33.43  
    collect and process          = 6.55   
    model show statistics        = 0.15   
    TOTAL for macro-tasks        = 227.41 
  Micro-tasks:
    mask                            = 2.43   
    f_calc                          = 110.11 
    alpha_beta                      = 8.49   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 119.25 
    fmodel                         = 7.37   
    r_factors                      = 0.23   
    phase_errors                   = 10.28  
    foms                           = 0.27   
    TOTAL for micro-tasks          = 259.58 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.935 micro seconds
Total CPU time: 6.04 minutes
from_scatterers_fft:    628 calls, 109.74 s
gradients_fft:          572 calls, 106.25 s

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

# Date 2008-01-16 Time 03:13:24 PST -0800 (1200482004.94 s)
Start R-work = 0.4942, R-free = 0.4897 (no bulk solvent and anisotropic scale)
Final R-work = 0.1383, R-free = 0.1875 (no bulk solvent and anisotropic scale)

Start R-work = 0.4858, R-free = 0.4770
Final R-work = 0.1224, R-free = 0.1727