# Date 2008-01-16 Time 02:27:55 PST -0800 (1200479275.82 s)
#phil __OFF__

Command line arguments: "../847.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 22215
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 847

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.9525, 45.7567, 84.2302, 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: 3.29, per 1000 atoms: 1.17


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 45.7567, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9961 1.95037
Completeness in resolution range: 0.9518
Completeness with d_max=infinity: 0.948988

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9961
                             d_min =   1.9504

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.9525, 45.7567, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9961 1.95037
Completeness in resolution range: 0.9518
Completeness with d_max=infinity: 0.948988

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9965 -  4.1746 [2154/2180]  1942   212   9.8%
  bin  2:  4.1746 -  3.3254 [2086/2106]  1875   211  10.1%
  bin  3:  3.3254 -  2.9085 [2032/2051]  1827   205  10.1%
  bin  4:  2.9085 -  2.6442 [2023/2053]  1825   198   9.8%
  bin  5:  2.6442 -  2.4555 [2043/2062]  1843   200   9.8%
  bin  6:  2.4555 -  2.3113 [2007/2032]  1795   212  10.6%
  bin  7:  2.3113 -  2.1959 [1996/2024]  1796   200  10.0%
  bin  8:  2.1959 -  2.1006 [1975/2011]  1784   191   9.7%
  bin  9:  2.1006 -  2.0199 [1990/2032]  1793   197   9.9%
  bin 10:  2.0199 -  1.9504 [1283/2030]  1150   133  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_847/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:
        1.24 -     1.97: 16
        1.97 -     2.70: 210
        2.70 -     3.43: 4653
        3.43 -     4.17: 9573
        4.17 -     4.90: 14478
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 204 " - " O   HOH Z 296 "  1.237 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 341 "  1.609 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " NH2 ARG A 259 " - " O   HOH Z   3 "  1.704 3.120 -x,y-1/2,-z+1/2
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  ... (remaining 28925 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_847/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_847/model_refine_001.geo

CPU time processing inputs: 9.69


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.9525 45.75675 84.23025 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: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5205   r_free= 0.5256   ksol= 0.00   Bsol= 0.00   scale= 0.771    |
|                                                                             |
| 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:   0.98 A                  |
| x-ray target function (ml) for work reflections: 6.313878                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6567 0.99   1405  158 0.4516 0.4942      6.6776      6.7535|
|  2:  4.6567 -  3.7146 0.99   1349  146 0.4776 0.4583      6.8943      6.8844|
|  3:  3.7146 -  3.2505 0.99   1309  144 0.5018 0.4693      6.7478      6.7785|
|  4:  3.2505 -  2.9558 0.99   1328  156 0.5246 0.4986      6.5894      6.5336|
|  5:  2.9558 -  2.7453 0.99   1313  139 0.5385 0.5558      6.3979      6.3892|
|  6:  2.7453 -  2.5844 0.99   1286  150 0.5452 0.5596      6.3109      6.2892|
|  7:  2.5844 -  2.4555 0.99   1322  133 0.5410 0.5002      6.2662      6.2126|
|  8:  2.4555 -  2.3490 0.98   1254  152 0.5521 0.5461      6.1783      6.1766|
|  9:  2.3490 -  2.2589 0.98   1297  145 0.5416 0.5540      6.1462      6.1809|
| 10:  2.2589 -  2.1812 1.00   1286  144 0.5512 0.5824      6.1066      6.1135|
| 11:  2.1812 -  2.1132 0.98   1288  136 0.5344 0.5367      6.0548      6.0761|
| 12:  2.1132 -  2.0530 0.98   1259  147 0.5420 0.6110      5.9733      6.0081|
| 13:  2.0530 -  1.9990 0.96   1234  138 0.5577 0.5442      5.8902      5.8227|
| 14:  1.9990 -  1.9504 0.53    700   71 0.5600 0.4817      5.8397      5.8133|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9965 -  4.6567  1405   158  0.53  48.42   0.77     0.60     125888.87|
|  2:  4.6567 -  3.7146  1349   146  0.57  46.38   0.82     0.67     168724.38|
|  3:  3.7146 -  3.2505  1309   144  0.45  55.82   0.81     0.60     168499.79|
|  4:  3.2505 -  2.9558  1328   156  0.35  63.57   0.77     0.46     142129.14|
|  5:  2.9558 -  2.7453  1313   139  0.24  71.84   0.72     0.31     106140.49|
|  6:  2.7453 -  2.5844  1286   150  0.22  73.16   0.71     0.28      90793.05|
|  7:  2.5844 -  2.4555  1322   133  0.22  73.75   0.74     0.25      75250.37|
|  8:  2.4555 -  2.3490  1254   152  0.22  73.63   0.71     0.28      69590.42|
|  9:  2.3490 -  2.2589  1297   145  0.19  75.59   0.73     0.23      62639.18|
| 10:  2.2589 -  2.1812  1286   144  0.16  78.33   0.73     0.20      59704.59|
| 11:  2.1812 -  2.1132  1288   136  0.09  83.18   0.77     0.11      57262.35|
| 12:  2.1132 -  2.0530  1259   147  0.08  83.78   0.77     0.11      52207.29|
| 13:  2.0530 -  1.9990  1234   138  0.11  81.87   0.72     0.15      44050.77|
| 14:  1.9990 -  1.9504   700    71  0.20  74.89   0.74     0.25      34717.29|
|alpha:            min =        0.11 max =            0.67 mean =         0.33|
|beta:             min =    34717.29 max =       168724.38 mean =     92616.74|
|figures of merit: min =        0.00 max =            1.00 mean =         0.27|
|phase err.(work): min =        0.00 max =           90.00 mean =        69.83|
|phase err.(test): min =        0.00 max =           89.99 mean =        70.12|
|-----------------------------------------------------------------------------|

============================== 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 = 30.342628             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.335   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.371857              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.131   (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:        5 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       37 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      192 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      737 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1545 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2696 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     4011 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5181 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6659 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7903 |
|-----------------------------------------------------------------------------|
|-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 |       52.831 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.086    4.900  1.196 |       2.645 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.401)------------------------------------------|
|    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 = 11.401)------------------------------------------|
|    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: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5238   r_free= 0.5264   ksol= 0.00   Bsol= 0.00   scale= 0.742    |
|                                                                             |
| 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:   1.02 A                  |
| x-ray target function (ml) for work reflections: 6.314020                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5141   r_free= 0.5137   ksol= 0.40   Bsol= 20.00   scale= 0.932   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.99,7.75,7.30,0.00,0.00,0.00); trace/3= 7.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.03 A                  |
| x-ray target function (ml) for work reflections: 6.311531                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 24.271294             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.082   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.859071              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.792   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5141      final r-factor (work) = 0.4731          |
| start r-factor (free) = 0.5137      final r-factor (free) = 0.5020          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 129.4140 = 24.27 * 0.50 * 6.3106 + 1.00 * 52.8306                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 76.4119 = 24.27 * 0.50 * 6.2842 + 1.00 * 0.1488                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4731      final r-factor (work) = 0.4399          |
| start r-factor (free) = 0.5020      final r-factor (free) = 0.5019          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 17.9814 = 2.86 * 1.00 * 6.2842 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 17.9098 = 2.86 * 1.00 * 6.2546 + 1.00 * 0.0273                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.401)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    115.77  19.88    None  None   None       |
|    all(noH): 2823   0      0.00    115.77  19.88    None  None   None       |
|    Sol.    : 438    0      0.00    115.77  24.77    None  None   None       |
|    Mac.    : 2385   0      0.00    100.18  18.99    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 -  11.577:  947   |   5:    57.885 -  69.462:   35        |
|      1:    11.577 -  23.154:  879   |   6:    69.462 -  81.039:   12        |
|      2:    23.154 -  34.731:  558   |   7:    81.039 -  92.616:    5        |
|      3:    34.731 -  46.308:  273   |   8:    92.616 - 104.193:    3        |
|      4:    46.308 -  57.885:  110   |   9:   104.193 - 115.770:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4399 r_free = 0.5019             target_work(ml) = 6.251         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4398 r_free = 0.5011             target_work(ml) = 6.252         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4398   r_free= 0.5011   ksol= 0.40   Bsol= 20.00   scale= 1.120   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.99,7.75,7.30,0.00,0.00,0.00); trace/3= 7.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.90 A                  |
| x-ray target function (ml) for work reflections: 6.251501                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4384   r_free= 0.4979   ksol= 0.37   Bsol= 30.85   scale= 1.042   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.21,4.09,4.65,0.00,0.00,0.00); trace/3= 3.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.90 A                  |
| x-ray target function (ml) for work reflections: 6.251005                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.381993             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.460  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.999287              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.989  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4384      final r-factor (work) = 0.4034          |
| start r-factor (free) = 0.4979      final r-factor (free) = 0.4794          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 51.3580 = 16.38 * 0.50 * 6.2519 + 1.00 * 0.1488                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 51.0611 = 16.38 * 0.50 * 6.2221 + 1.00 * 0.0963                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4034      final r-factor (work) = 0.4019          |
| start r-factor (free) = 0.4794      final r-factor (free) = 0.4718          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.2455 = 1.00 * 1.00 * 6.2221 + 1.00 * 0.0279                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.7861 = 1.00 * 1.00 * 5.7794 + 1.00 * 0.0108                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.401)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.25  17.82    None  None   None       |
|    all(noH): 2823   0      0.00    109.25  17.82    None  None   None       |
|    Sol.    : 438    0      0.00    109.25  22.10    None  None   None       |
|    Mac.    : 2385   0      0.00    96.08   17.03    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 -  10.925:  867   |   5:    54.626 -  65.551:   12        |
|      1:    10.925 -  21.850: 1127   |   6:    65.551 -  76.476:    7        |
|      2:    21.850 -  32.775:  538   |   7:    76.476 -  87.401:    3        |
|      3:    32.775 -  43.701:  204   |   8:    87.401 -  98.326:    2        |
|      4:    43.701 -  54.626:   62   |   9:    98.326 - 109.251:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4019 r_free = 0.4718             target_work(ml) = 6.198         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4019 r_free = 0.4714             target_work(ml) = 6.198         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       21 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4019   r_free= 0.4714   ksol= 0.37   Bsol= 30.85   scale= 1.072   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.21,4.09,4.65,0.00,0.00,0.00); trace/3= 3.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.198138                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4017   r_free= 0.4712   ksol= 0.34   Bsol= 30.85   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.61,2.14,2.70,0.00,0.00,0.00); trace/3= 2.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.198766                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.232338             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 109.589  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.804867              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 157.863  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4017      final r-factor (work) = 0.3544          |
| start r-factor (free) = 0.4712      final r-factor (free) = 0.4331          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 49.8915 = 17.23 * 0.50 * 5.7793 + 1.00 * 0.0961                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 53.1943 = 17.23 * 0.50 * 6.1602 + 1.00 * 0.1166                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3544      final r-factor (work) = 0.3329          |
| start r-factor (free) = 0.4331      final r-factor (free) = 0.4208          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9688 = 0.80 * 1.00 * 6.1602 + 1.00 * 0.0106                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9138 = 0.80 * 1.00 * 6.0906 + 1.00 * 0.0117                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.401)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.15  17.38    None  None   None       |
|    all(noH): 2823   0      0.00    104.15  17.38    None  None   None       |
|    Sol.    : 438    0      0.00    104.15  26.18    None  None   None       |
|    Mac.    : 2385   0      0.00    100.35  15.76    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 -  10.415:  889   |   5:    52.075 -  62.490:   17        |
|      1:    10.415 -  20.830: 1052   |   6:    62.490 -  72.905:    9        |
|      2:    20.830 -  31.245:  547   |   7:    72.905 -  83.320:    3        |
|      3:    31.245 -  41.660:  219   |   8:    83.320 -  93.735:    2        |
|      4:    41.660 -  52.075:   83   |   9:    93.735 - 104.151:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3329 r_free = 0.4208             target_work(ml) = 6.077         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       21 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3326 r_free = 0.4202             target_work(ml) = 6.076         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3326   r_free= 0.4202   ksol= 0.34   Bsol= 30.85   scale= 1.056   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.61,2.14,2.70,0.00,0.00,0.00); trace/3= 2.15                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.076266                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3320   r_free= 0.4205   ksol= 0.35   Bsol= 45.53   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.91,0.80,1.38,0.00,0.00,0.00); trace/3= 1.03                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.076348                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.460013              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 111.073  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.563869              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 155.018  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3320      final r-factor (work) = 0.2917          |
| start r-factor (free) = 0.4205      final r-factor (free) = 0.3782          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.8307 = 7.46 * 0.50 * 6.0896 + 1.00 * 0.1166                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.5900 = 7.46 * 0.50 * 6.0354 + 1.00 * 0.0779                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2917      final r-factor (work) = 0.2709          |
| start r-factor (free) = 0.3782      final r-factor (free) = 0.3658          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.4503 = 1.56 * 1.00 * 6.0354 + 1.00 * 0.0117                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.3203 = 1.56 * 1.00 * 5.9475 + 1.00 * 0.0192                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.401)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.69  18.00    None  None   None       |
|    all(noH): 2823   0      0.00    109.69  18.00    None  None   None       |
|    Sol.    : 438    0      0.00    108.90  34.00    None  None   None       |
|    Mac.    : 2385   0      0.00    109.69  15.06    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.969: 1112   |   5:    54.845 -  65.814:   53        |
|      1:    10.969 -  21.938:  866   |   6:    65.814 -  76.783:   12        |
|      2:    21.938 -  32.907:  425   |   7:    76.783 -  87.752:    4        |
|      3:    32.907 -  43.876:  218   |   8:    87.752 -  98.721:    2        |
|      4:    43.876 -  54.845:  128   |   9:    98.721 - 109.691:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2709 r_free = 0.3658             target_work(ml) = 5.931         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2707 r_free = 0.3652             target_work(ml) = 5.931         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2707   r_free= 0.3652   ksol= 0.35   Bsol= 45.53   scale= 1.042   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.91,0.80,1.38,0.00,0.00,0.00); trace/3= 1.03                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.930702                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2709   r_free= 0.3646   ksol= 0.35   Bsol= 49.02   scale= 1.034   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.74,0.55,1.14,0.00,0.00,0.00); trace/3= 0.81                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.930531                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.089419              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.733   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.792714              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 144.159  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2709      final r-factor (work) = 0.2216          |
| start r-factor (free) = 0.3646      final r-factor (free) = 0.3025          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.1039 = 9.09 * 0.50 * 5.9467 + 1.00 * 0.0779                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.7153 = 9.09 * 0.50 * 5.8585 + 1.00 * 0.0903                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2216      final r-factor (work) = 0.1959          |
| start r-factor (free) = 0.3025      final r-factor (free) = 0.2748          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 22.2388 = 3.79 * 1.00 * 5.8585 + 1.00 * 0.0193                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 21.6710 = 3.79 * 1.00 * 5.7089 + 1.00 * 0.0189                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.401)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    119.40  18.06    None  None   None       |
|    all(noH): 2823   0      0.00    119.40  18.06    None  None   None       |
|    Sol.    : 438    0      2.41    114.72  45.19    None  None   None       |
|    Mac.    : 2385   0      0.00    119.40  13.08    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.940: 1463   |   5:    59.699 -  71.639:   82        |
|      1:    11.940 -  23.880:  713   |   6:    71.639 -  83.579:   23        |
|      2:    23.880 -  35.820:  222   |   7:    83.579 -  95.519:   12        |
|      3:    35.820 -  47.759:  163   |   8:    95.519 - 107.459:    5        |
|      4:    47.759 -  59.699:  136   |   9:   107.459 - 119.399:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1959 r_free = 0.2748             target_work(ml) = 5.656         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1955 r_free = 0.2744             target_work(ml) = 5.654         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1955   r_free= 0.2744   ksol= 0.35   Bsol= 49.02   scale= 1.043   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.74,0.55,1.14,0.00,0.00,0.00); trace/3= 0.81                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.654063                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6567 0.99   1405  158 0.1246 0.1838      5.6705      5.9197|
|  2:  4.6567 -  3.7146 0.99   1349  146 0.1303 0.2161      5.8835      6.2657|
|  3:  3.7146 -  3.2505 0.99   1309  144 0.1807 0.2593      5.9896      6.2694|
|  4:  3.2505 -  2.9558 0.99   1328  156 0.2031 0.2901      5.9369      6.1238|
|  5:  2.9558 -  2.7453 0.99   1313  139 0.2223 0.2973      5.8055       6.037|
|  6:  2.7453 -  2.5844 0.99   1286  150 0.2241 0.2990      5.7393      5.8923|
|  7:  2.5844 -  2.4555 0.99   1322  133 0.2228 0.2965      5.6735      5.8579|
|  8:  2.4555 -  2.3490 0.98   1254  152 0.2286 0.3281      5.6044      5.8582|
|  9:  2.3490 -  2.2589 0.98   1297  145 0.2164 0.2999      5.5592      5.7318|
| 10:  2.2589 -  2.1812 1.00   1286  144 0.2161 0.3312      5.5131      5.7565|
| 11:  2.1812 -  2.1132 0.98   1288  136 0.2203 0.3156      5.4919      5.7932|
| 12:  2.1132 -  2.0530 0.98   1259  147 0.2173 0.2615       5.398      5.5592|
| 13:  2.0530 -  1.9990 0.96   1234  138 0.2260 0.3008      5.3539      5.5077|
| 14:  1.9990 -  1.9504 0.53    700   71 0.2532 0.3290      5.3495      5.5927|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9965 -  4.6567  1405   158  0.89  15.12   0.98     0.94      15200.85|
|  2:  4.6567 -  3.7146  1349   146  0.89  16.41   1.06     1.04      25269.00|
|  3:  3.7146 -  3.2505  1309   144  0.82  24.11   1.10     1.09      35616.13|
|  4:  3.2505 -  2.9558  1328   156  0.78  27.69   1.07     0.99      32524.64|
|  5:  2.9558 -  2.7453  1313   139  0.76  30.19   1.04     0.98      25933.75|
|  6:  2.7453 -  2.5844  1286   150  0.76  30.47   1.02     0.93      22535.70|
|  7:  2.5844 -  2.4555  1322   133  0.75  30.71   1.03     0.96      20424.80|
|  8:  2.4555 -  2.3490  1254   152  0.75  30.69   1.02     0.94      17227.70|
|  9:  2.3490 -  2.2589  1297   145  0.77  29.65   1.03     0.95      15717.69|
| 10:  2.2589 -  2.1812  1286   144  0.76  30.32   1.06     0.96      14494.48|
| 11:  2.1812 -  2.1132  1288   136  0.76  30.45   1.07     0.98      14096.55|
| 12:  2.1132 -  2.0530  1259   147  0.76  30.45   1.06     0.96      12002.88|
| 13:  2.0530 -  1.9990  1234   138  0.75  31.72   1.04     0.94      10868.44|
| 14:  1.9990 -  1.9504   700    71  0.72  33.83   1.03     0.93      10704.05|
|alpha:            min =        0.93 max =            1.09 mean =         0.97|
|beta:             min =    10704.05 max =        35616.13 mean =     19857.89|
|figures of merit: min =        0.00 max =            1.00 mean =         0.78|
|phase err.(work): min =        0.00 max =           89.97 mean =        27.65|
|phase err.(test): min =        0.00 max =           89.98 mean =        26.44|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1958   r_free= 0.2735   ksol= 0.33   Bsol= 51.66   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.06,-0.53,0.57,-0.00,0.00,0.00); trace/3= -0.01                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.651176                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1958   r_free= 0.2735   ksol= 0.33   Bsol= 51.66   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.06,-0.53,0.57,-0.00,0.00,0.00); trace/3= -0.01                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.651176                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6567 0.99   1405  158 0.1255 0.1808      5.6493      5.8826|
|  2:  4.6567 -  3.7146 0.99   1349  146 0.1317 0.2132      5.8764      6.2609|
|  3:  3.7146 -  3.2505 0.99   1309  144 0.1804 0.2598       5.987      6.2658|
|  4:  3.2505 -  2.9558 0.99   1328  156 0.2030 0.2932      5.9361       6.128|
|  5:  2.9558 -  2.7453 0.99   1313  139 0.2218 0.2953      5.8036      6.0346|
|  6:  2.7453 -  2.5844 0.99   1286  150 0.2233 0.2992       5.737      5.8912|
|  7:  2.5844 -  2.4555 0.99   1322  133 0.2226 0.2948      5.6728      5.8551|
|  8:  2.4555 -  2.3490 0.98   1254  152 0.2284 0.3295      5.6042      5.8623|
|  9:  2.3490 -  2.2589 0.98   1297  145 0.2160 0.2992       5.559      5.7296|
| 10:  2.2589 -  2.1812 1.00   1286  144 0.2161 0.3317      5.5133      5.7569|
| 11:  2.1812 -  2.1132 0.98   1288  136 0.2201 0.3157      5.4919      5.7956|
| 12:  2.1132 -  2.0530 0.98   1259  147 0.2175 0.2622       5.398      5.5596|
| 13:  2.0530 -  1.9990 0.96   1234  138 0.2260 0.3012      5.3537      5.5087|
| 14:  1.9990 -  1.9504 0.53    700   71 0.2531 0.3276      5.3491      5.5915|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9965 -  4.6567  1405   158  0.90  14.52   0.97     0.94      14123.05|
|  2:  4.6567 -  3.7146  1349   146  0.89  15.96   1.05     1.03      24132.47|
|  3:  3.7146 -  3.2505  1309   144  0.82  23.97   1.09     1.07      35287.96|
|  4:  3.2505 -  2.9558  1328   156  0.78  27.68   1.05     0.97      32501.07|
|  5:  2.9558 -  2.7453  1313   139  0.76  30.16   1.02     0.96      25890.90|
|  6:  2.7453 -  2.5844  1286   150  0.76  30.37   1.00     0.91      22446.57|
|  7:  2.5844 -  2.4555  1322   133  0.75  30.64   1.01     0.94      20368.68|
|  8:  2.4555 -  2.3490  1254   152  0.75  30.66   1.00     0.91      17210.50|
|  9:  2.3490 -  2.2589  1297   145  0.77  29.67   1.00     0.92      15732.39|
| 10:  2.2589 -  2.1812  1286   144  0.76  30.30   1.02     0.93      14506.35|
| 11:  2.1812 -  2.1132  1288   136  0.76  30.46   1.03     0.94      14128.49|
| 12:  2.1132 -  2.0530  1259   147  0.76  30.48   1.02     0.93      12016.83|
| 13:  2.0530 -  1.9990  1234   138  0.75  31.72   1.00     0.91      10887.49|
| 14:  1.9990 -  1.9504   700    71  0.72  33.83   0.99     0.89      10697.80|
|alpha:            min =        0.89 max =            1.07 mean =         0.95|
|beta:             min =    10697.80 max =        35287.96 mean =     19650.13|
|figures of merit: min =        0.00 max =            1.00 mean =         0.78|
|phase err.(work): min =        0.00 max =           89.98 mean =        27.54|
|phase err.(test): min =        0.00 max =           89.82 mean =        26.34|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.401)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.18    119.58  18.24    None  None   None       |
|    all(noH): 2823   0      0.18    119.58  18.24    None  None   None       |
|    Sol.    : 438    0      2.59    114.90  45.37    None  None   None       |
|    Mac.    : 2385   0      0.18    119.58  13.25    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:     0.178 -  12.118: 1463   |   5:    59.878 -  71.818:   82        |
|      1:    12.118 -  24.058:  713   |   6:    71.818 -  83.757:   23        |
|      2:    24.058 -  35.998:  222   |   7:    83.757 -  95.697:   12        |
|      3:    35.998 -  47.938:  163   |   8:    95.697 - 107.637:    5        |
|      4:    47.938 -  59.878:  136   |   9:   107.637 - 119.577:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 360         
Filter by distance & map next to the model:
   mapped sites are within: 0.569 - 5.326
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 357 from: 360
   mapped sites are within: 0.736 - 5.326

peak=    9.481 closest distance to " O   GLU A  37 " =    1.252
peak=    7.145 closest distance to " O   HOH Z  72 " =    1.386
peak=    6.948 closest distance to " CB  VAL A 296 " =    1.438
peak=    6.500 closest distance to " C   SER A  62 " =    1.110
peak=    6.021 closest distance to " O   HOH Z  15 " =    1.773
peak=    5.607 closest distance to " CG2 VAL A 230 " =    1.288
peak=    5.538 closest distance to " O   ARG A  36 " =    0.914
peak=    5.505 closest distance to " OD1 ASN A  60 " =    1.127
peak=    5.473 closest distance to " O   SER A 164 " =    0.989
peak=    5.444 closest distance to " O   HOH Z 179 " =    1.121
peak=    5.311 closest distance to " O   HOH Z 117 " =    1.712
peak=    5.299 closest distance to " O   HOH Z  61 " =    1.769
peak=    5.289 closest distance to " NZ BLYS A 290 " =    1.244
peak=    5.164 closest distance to " OG ASER A 164 " =    0.908
peak=    5.160 closest distance to " O   HOH Z 381 " =    1.935
peak=    5.006 closest distance to " O   HOH Z  45 " =    1.212
peak=    4.905 closest distance to " O   ASN A 217 " =    1.171
peak=    4.903 closest distance to " CG  ASP A 270 " =    1.169
peak=    4.899 closest distance to " NH2 ARG A  24 " =    0.997
peak=    4.879 closest distance to " O   HOH Z 161 " =    1.159
peak=    4.853 closest distance to " O   HOH Z 178 " =    1.495
peak=    4.838 closest distance to " ND2 ASN A 285 " =    1.231
peak=    4.796 closest distance to " OG1 THR A 221 " =    1.351
peak=    4.756 closest distance to " O   HOH Z 390 " =    1.927
peak=    4.712 closest distance to " CD  ARG A 138 " =    1.191
peak=    4.683 closest distance to " O   HOH Z 112 " =    1.397
peak=    4.678 closest distance to " CD1 LEU A   5 " =    1.230
peak=    4.652 closest distance to " O   HOH Z 205 " =    2.130
peak=    4.603 closest distance to " CD2 LEU A 228 " =    1.435
peak=    4.597 closest distance to " CB  ASN A  60 " =    1.033
peak=    4.566 closest distance to " O   HOH Z 183 " =    1.386
peak=    4.560 closest distance to " OG  SER A 276 " =    0.989
peak=    4.559 closest distance to " CZ3 TRP A  70 " =    1.050
peak=    4.526 closest distance to " O   HOH Z 374 " =    1.331
peak=    4.509 closest distance to " O   HOH Z 130 " =    1.975
peak=    4.506 closest distance to " N   ALA A  51 " =    0.832
peak=    4.486 closest distance to " O   HOH Z 289 " =    1.740
peak=    4.484 closest distance to " CG1AVAL A 121 " =    1.046
peak=    4.479 closest distance to " CG2 THR A 246 " =    1.287
peak=    4.467 closest distance to " O   HOH Z 111 " =    1.656
peak=    4.451 closest distance to " O   HOH Z 119 " =    1.556
peak=    4.439 closest distance to " O   HOH Z 363 " =    1.356
peak=    4.417 closest distance to " CD1 LEU A 281 " =    1.220
peak=    4.403 closest distance to " O   VAL A  67 " =    0.955
peak=    4.388 closest distance to " NH1 ARG A  24 " =    1.031
peak=    4.383 closest distance to " N   ASN A  74 " =    0.835
peak=    4.375 closest distance to " O   HOH Z 399 " =    1.132
peak=    4.375 closest distance to " O   ARG A  66 " =    1.175
peak=    4.360 closest distance to " O   HOH Z 330 " =    1.358
peak=    4.359 closest distance to " CB  ALA A 256 " =    1.043
peak=    4.357 closest distance to " CE2 PHE A  16 " =    1.045
peak=    4.355 closest distance to " CB  LEU A   5 " =    1.254
peak=    4.349 closest distance to " CA  TYR A  30 " =    1.203
peak=    4.348 closest distance to " O   HOH Z 351 " =    1.356
peak=    4.348 closest distance to " O   HOH Z 400 " =    1.310
peak=    4.328 closest distance to " O   LEU A 255 " =    0.736
peak=    4.325 closest distance to " O   HOH Z 138 " =    1.071
peak=    4.312 closest distance to " CG1 VAL A 265 " =    1.047
peak=    4.304 closest distance to " O   HOH Z 192 " =    1.393
peak=    4.297 closest distance to " CG  ASP A  50 " =    1.427
peak=    4.288 closest distance to " O   HOH Z 269 " =    1.721
peak=    4.286 closest distance to " O   HOH Z 428 " =    1.859
peak=    4.272 closest distance to " O   HOH Z  24 " =    1.933
peak=    4.263 closest distance to " O   HOH Z  65 " =    2.189
peak=    4.219 closest distance to " O   HOH Z 223 " =    0.970
peak=    4.191 closest distance to " N   SER A  26 " =    0.855
peak=    4.186 closest distance to " O   HOH Z 186 " =    1.827
peak=    4.174 closest distance to " CG2 VAL A 250 " =    0.941
peak=    4.171 closest distance to " O   HOH Z  53 " =    2.115
peak=    4.168 closest distance to " O   HOH Z 113 " =    1.482
peak=    4.163 closest distance to " O   HOH Z 255 " =    1.437
peak=    4.141 closest distance to " O   HOH Z  51 " =    2.172
peak=    4.119 closest distance to " O   HOH Z 137 " =    1.287
peak=    4.117 closest distance to " OD1 ASP A  27 " =    1.086
peak=    4.110 closest distance to " O   HOH Z 410 " =    1.782
peak=    4.105 closest distance to " C   ALA A  51 " =    0.980
peak=    4.103 closest distance to " CB  ARG A  36 " =    1.026
peak=    4.099 closest distance to " CB  ASP A  50 " =    1.005
peak=    4.093 closest distance to " O   VAL A  72 " =    1.147
peak=    4.090 closest distance to " O   ASN A 285 " =    0.952
peak=    4.085 closest distance to " O   ARG A  24 " =    0.859
peak=    4.070 closest distance to " N   ASN A 285 " =    0.769
peak=    4.067 closest distance to " O   HOH Z  37 " =    1.601
peak=    4.048 closest distance to " O   HOH Z  97 " =    1.762
peak=    4.039 closest distance to " O   HOH Z 359 " =    1.910
peak=    4.032 closest distance to " CB  LEU A  83 " =    2.237
peak=    4.031 closest distance to " O   HOH Z  41 " =    1.076
peak=    4.030 closest distance to " N   ARG A  24 " =    0.811
peak=    4.025 closest distance to " OG1 THR A  42 " =    0.843
peak=    4.024 closest distance to " O   SER A 273 " =    1.029
peak=    4.008 closest distance to " CB  TRP A 123 " =    1.058
peak=    3.990 closest distance to " O   HOH Z 406 " =    1.512
peak=    3.976 closest distance to " O   HOH Z 159 " =    1.243
peak=    3.972 closest distance to " O   HOH Z 375 " =    1.417
peak=    3.960 closest distance to " ND2 ASN A  74 " =    0.939
peak=    3.954 closest distance to " O   HOH Z 342 " =    1.109
peak=    3.954 closest distance to " CD  ARG A 138 " =    0.951
peak=    3.947 closest distance to " CG  LEU A 167 " =    1.307
peak=    3.933 closest distance to " O   ALA A 244 " =    1.200
peak=    3.925 closest distance to " N   LYS A 119 " =    1.003
peak=    3.922 closest distance to " O   HOH Z 402 " =    1.291
peak=    3.909 closest distance to " O   HOH Z 105 " =    1.454
peak=    3.902 closest distance to " CB  LYS A 290 " =    1.091
peak=    3.895 closest distance to " CB  ILE A 234 " =    1.074
peak=    3.894 closest distance to " ND2 ASN A  69 " =    0.989
peak=    3.891 closest distance to " N   TYR A  15 " =    1.154
peak=    3.856 closest distance to " O   HOH Z 149 " =    2.165
peak=    3.854 closest distance to " C   SER A  63 " =    1.006
peak=    3.848 closest distance to " OD2 ASP A  50 " =    1.039
peak=    3.845 closest distance to " O   HOH Z 144 " =    1.912
peak=    3.843 closest distance to " N   ALA A  64 " =    0.866
peak=    3.839 closest distance to " NE1 TRP A 266 " =    2.086
peak=    3.834 closest distance to " O   GLN A 122 " =    0.995
peak=    3.822 closest distance to " O   HOH Z  69 " =    1.718
peak=    3.820 closest distance to " CA  ALA A  51 " =    1.615
peak=    3.814 closest distance to " CB  GLN A 183 " =    1.095
peak=    3.812 closest distance to " CB  ALA A   8 " =    1.024
peak=    3.810 closest distance to " O   HOH Z  27 " =    1.183
peak=    3.798 closest distance to " O   HOH Z 271 " =    2.310
peak=    3.796 closest distance to " CB  PRO A  54 " =    1.199
peak=    3.782 closest distance to " O   HOH Z 416 " =    1.821
peak=    3.782 closest distance to " CG2 ILE A 234 " =    1.497
peak=    3.778 closest distance to " O   HOH Z 182 " =    1.594
peak=    3.776 closest distance to " CB  VAL A 202 " =    1.596
peak=    3.776 closest distance to " O   VAL A 257 " =    1.844
peak=    3.775 closest distance to " O   ASP A  65 " =    0.942
peak=    3.770 closest distance to " CB  GLU A 128 " =    1.048
peak=    3.768 closest distance to " O   HOH Z 326 " =    1.560
peak=    3.759 closest distance to " OD1 ASP A 298 " =    2.527
peak=    3.758 closest distance to " CB  ARG A 275 " =    1.351
peak=    3.755 closest distance to " O   HOH Z 284 " =    1.649
peak=    3.755 closest distance to " CB  ASN A  74 " =    1.292
peak=    3.752 closest distance to " CA  ARG A  24 " =    1.062
peak=    3.748 closest distance to " CG  PRO A 213 " =    1.365
peak=    3.746 closest distance to " O   ALA A 129 " =    0.992
peak=    3.744 closest distance to " O   LYS A 289 " =    2.039
peak=    3.742 closest distance to " O   HOH Z 250 " =    1.910
peak=    3.728 closest distance to " O   HOH Z 143 " =    1.658
peak=    3.726 closest distance to " O   HOH Z   9 " =    1.618
peak=    3.725 closest distance to " N   ASP A  65 " =    1.004
peak=    3.723 closest distance to " CB  GLN A  73 " =    0.994
peak=    3.720 closest distance to " OG ASER A 134 " =    1.457
peak=    3.714 closest distance to " O   HOH Z 279 " =    1.355
peak=    3.713 closest distance to " O   HOH Z 225 " =    1.703
peak=    3.713 closest distance to " CG  LYS A  76 " =    1.415
peak=    3.710 closest distance to " N   ALA A 154 " =    0.740
peak=    3.704 closest distance to " O   HOH Z 303 " =    2.396
peak=    3.695 closest distance to " O   HOH Z 120 " =    1.271
peak=    3.693 closest distance to " ND2 ASN A 249 " =    1.691
peak=    3.680 closest distance to " O   HOH Z 102 " =    1.308
peak=    3.663 closest distance to " O   HOH Z 417 " =    1.650
peak=    3.662 closest distance to " O   VAL A 296 " =    0.776
peak=    3.659 closest distance to " CD2 HIS A 115 " =    1.065
peak=    3.647 closest distance to " N   THR A  42 " =    0.828
peak=    3.631 closest distance to " N   GLN A  73 " =    1.283
peak=    3.628 closest distance to " CB  VAL A 230 " =    1.173
peak=    3.621 closest distance to " NE2 GLN A  55 " =    1.279
peak=    3.616 closest distance to " N   ALA A 100 " =    0.919
peak=    3.613 closest distance to " N   ALA A 158 " =    0.899
peak=    3.612 closest distance to " O   HOH Z 200 " =    5.326
peak=    3.602 closest distance to " CB  SER A  63 " =    1.317
peak=    3.600 closest distance to " O   HOH Z 350 " =    1.113
peak=    3.589 closest distance to " SG ACYS A 201 " =    1.120
peak=    3.579 closest distance to " O   THR A 251 " =    1.110
peak=    3.566 closest distance to " O   HOH Z 113 " =    1.782
peak=    3.566 closest distance to " NH2BARG A 145 " =    1.824
peak=    3.566 closest distance to " OE1 GLU A   2 " =    1.692
peak=    3.563 closest distance to " CA  LEU A 282 " =    1.042
peak=    3.562 closest distance to " O   HOH Z  94 " =    1.852
peak=    3.553 closest distance to " N   SER A  63 " =    0.803
peak=    3.553 closest distance to " CG2 VAL A 296 " =    1.016
peak=    3.553 closest distance to " NE2 GLN A  11 " =    1.448
peak=    3.553 closest distance to " O   HOH Z 199 " =    1.270
peak=    3.552 closest distance to " NH2 ARG A  36 " =    1.039
peak=    3.541 closest distance to " CG  ARG A  24 " =    0.926
peak=    3.541 closest distance to " CB  GLU A   2 " =    1.302
peak=    3.539 closest distance to " CD2 PHE A  61 " =    0.916
peak=    3.536 closest distance to " N   ALA A 165 " =    1.079
peak=    3.529 closest distance to " O   HOH Z 141 " =    1.560
peak=    3.528 closest distance to " O   HOH Z 422 " =    2.755
peak=    3.527 closest distance to " N   ASN A  60 " =    1.210
peak=    3.527 closest distance to " ND2 ASN A 284 " =    0.919
peak=    3.523 closest distance to " O   TYR A  68 " =    1.145
peak=    3.521 closest distance to " CB  ALA A  10 " =    1.218
peak=    3.510 closest distance to " O   GLY A  35 " =    0.754
peak=    3.508 closest distance to " O   HOH Z 132 " =    1.865
peak=    3.505 closest distance to " N   SER A   3 " =    0.929
peak=    3.501 closest distance to " CG2 THR A 264 " =    0.977
peak=    3.494 closest distance to " O   HOH Z 368 " =    3.508
peak=    3.486 closest distance to " CB  ILE A  20 " =    0.883
peak=    3.485 closest distance to " CG  LYS A 119 " =    1.530
peak=    3.474 closest distance to " C   VAL A  67 " =    0.812
peak=    3.473 closest distance to " N   GLN A 103 " =    1.132
peak=    3.469 closest distance to " O   HOH Z 419 " =    2.341
peak=    3.468 closest distance to " CA  ALA A 295 " =    0.808
peak=    3.467 closest distance to " O   HOH Z 189 " =    2.212
peak=    3.463 closest distance to " O   HOH Z 214 " =    1.873
peak=    3.463 closest distance to " O   HOH Z 411 " =    3.480
peak=    3.461 closest distance to " CG2 VAL A 265 " =    1.193
peak=    3.460 closest distance to " O   HOH Z 147 " =    1.891
peak=    3.457 closest distance to " CB  GLN A  11 " =    1.374
peak=    3.454 closest distance to " O   HOH Z 233 " =    1.657
peak=    3.451 closest distance to " O   HOH Z 361 " =    2.100
peak=    3.450 closest distance to " CG2 THR A  42 " =    0.986
peak=    3.449 closest distance to " OG  SER A  62 " =    3.724
peak=    3.448 closest distance to " N   ASP A  50 " =    0.805
peak=    3.440 closest distance to " O   HOH Z  89 " =    1.783
peak=    3.438 closest distance to " CD2 PHE A 155 " =    1.986
peak=    3.437 closest distance to " O   HOH Z 155 " =    2.129
peak=    3.435 closest distance to " O   HOH Z 291 " =    1.512
peak=    3.435 closest distance to " O   HOH Z 222 " =    1.858
peak=    3.432 closest distance to " CD ALYS A 290 " =    1.301
peak=    3.432 closest distance to " O   GLN A  55 " =    1.030
peak=    3.427 closest distance to " N   GLY A  98 " =    0.994
peak=    3.422 closest distance to " NH1 ARG A  14 " =    0.968
peak=    3.421 closest distance to " O   LEU A 297 " =    1.112
peak=    3.418 closest distance to " OD1 ASN A  69 " =    0.981
peak=    3.417 closest distance to " O   HOH Z 135 " =    2.312
peak=    3.416 closest distance to " CZ AARG A 145 " =    1.095
peak=    3.414 closest distance to " NH2 ARG A 138 " =    1.343
peak=    3.411 closest distance to " NH1BARG A 145 " =    1.259
peak=    3.405 closest distance to " CB  ARG A  79 " =    1.069
peak=    3.404 closest distance to " O   HOH Z   7 " =    2.072
peak=    3.403 closest distance to " OG BSER A  99 " =    0.869
peak=    3.400 closest distance to " CD  PRO A 243 " =    1.313
peak=    3.400 closest distance to " O   HOH Z 344 " =    1.301
peak=    3.398 closest distance to " O   HOH Z 398 " =    2.216
peak=    3.396 closest distance to " CB  ALA A  51 " =    0.975
peak=    3.391 closest distance to " N   VAL A  67 " =    0.966
peak=    3.390 closest distance to " O   HOH Z 261 " =    3.102
peak=    3.385 closest distance to " CZ  TYR A 214 " =    1.017
peak=    3.381 closest distance to " O   HOH Z 287 " =    1.655
peak=    3.380 closest distance to " NH2BARG A 102 " =    1.056
peak=    3.380 closest distance to " CD  GLN A  58 " =    4.968
peak=    3.379 closest distance to " CD2 LEU A 297 " =    0.754
peak=    3.375 closest distance to " O   HOH Z 185 " =    1.405
peak=    3.369 closest distance to " C   HIS A 115 " =    1.098
peak=    3.368 closest distance to " O   ASN A  39 " =    1.204
peak=    3.367 closest distance to " O   HOH Z 367 " =    2.305
peak=    3.359 closest distance to " O   HOH Z 385 " =    1.937
peak=    3.359 closest distance to " O   ASP A  50 " =    0.950
peak=    3.354 closest distance to " CG2 THR A  52 " =    1.100
peak=    3.351 closest distance to " O   HOH Z 414 " =    1.908
peak=    3.351 closest distance to " N   ARG A 159 " =    1.003
peak=    3.349 closest distance to " N   VAL A  72 " =    0.900
peak=    3.349 closest distance to " CG2 THR A  82 " =    1.241
peak=    3.344 closest distance to " O   HOH Z 262 " =    1.178
peak=    3.342 closest distance to " CD  ARG A  79 " =    1.034
peak=    3.342 closest distance to " O   HOH Z 182 " =    2.279
peak=    3.341 closest distance to " CG2 ILE A 239 " =    1.214
peak=    3.339 closest distance to " CA  GLN A 122 " =    1.124
peak=    3.339 closest distance to " CG2 ILE A 120 " =    1.069
peak=    3.337 closest distance to " CB  MET A 113 " =    1.178
peak=    3.336 closest distance to " O   ILE A 120 " =    0.855
peak=    3.335 closest distance to " CA  ALA A  84 " =    1.080
peak=    3.330 closest distance to " O   HOH Z 348 " =    1.763
peak=    3.329 closest distance to " N   TYR A  68 " =    0.851
peak=    3.325 closest distance to " N   SER A 141 " =    1.572
peak=    3.324 closest distance to " N   ALA A 160 " =    1.035
peak=    3.322 closest distance to " O   HOH Z  51 " =    1.855
peak=    3.320 closest distance to " O   VAL A 268 " =    0.974
peak=    3.316 closest distance to " OD1 ASP A 286 " =    1.013
peak=    3.314 closest distance to " CB  ASN A 142 " =    1.263
peak=    3.314 closest distance to " O   HOH Z 259 " =    2.136
peak=    3.311 closest distance to " SD  MET A 185 " =    1.536
peak=    3.310 closest distance to " O   HOH Z 270 " =    1.491
peak=    3.310 closest distance to " O   ALA A 165 " =    1.196
peak=    3.310 closest distance to " O   HOH Z 258 " =    1.175
peak=    3.307 closest distance to " OE1 GLN A 194 " =    2.215
peak=    3.307 closest distance to " O   HOH Z 345 " =    4.235
peak=    3.307 closest distance to " N   ARG A  36 " =    1.598
peak=    3.303 closest distance to " O   HOH Z 102 " =    1.222
peak=    3.297 closest distance to " O   HOH Z 241 " =    2.306
peak=    3.294 closest distance to " N   ASN A 173 " =    1.151
peak=    3.286 closest distance to " N   THR A  18 " =    0.939
peak=    3.285 closest distance to " O   HOH Z 124 " =    2.216
peak=    3.282 closest distance to " O   HOH Z 216 " =    1.846
peak=    3.281 closest distance to " N   SER A 210 " =    1.027
peak=    3.280 closest distance to " OE1 GLU A 152 " =    2.258
peak=    3.277 closest distance to " CD1 TYR A  68 " =    1.387
peak=    3.277 closest distance to " O   HOH Z 396 " =    0.960
peak=    3.274 closest distance to " CA  ALA A  19 " =    0.890
peak=    3.274 closest distance to " O   ALA A  34 " =    1.134
peak=    3.271 closest distance to " CA  THR A  82 " =    1.654
peak=    3.269 closest distance to " N   SER A  63 " =    1.379
peak=    3.267 closest distance to " O   HOH Z 214 " =    3.893
peak=    3.267 closest distance to " N   GLY A 196 " =    0.930
peak=    3.265 closest distance to " CB  LYS A 166 " =    1.085
peak=    3.263 closest distance to " O   HOH Z 126 " =    1.537
peak=    3.261 closest distance to " OD1 ASN A 170 " =    1.696
peak=    3.261 closest distance to " O   HOH Z  46 " =    1.817
peak=    3.260 closest distance to " O   HOH Z 402 " =    1.656
peak=    3.260 closest distance to " O   HOH Z 384 " =    2.397
peak=    3.258 closest distance to " C   GLN A  73 " =    0.975
peak=    3.257 closest distance to " O   HOH Z 373 " =    1.757
peak=    3.255 closest distance to " O   HOH Z   5 " =    1.410
peak=    3.255 closest distance to " O   HOH Z 157 " =    2.283
peak=    3.252 closest distance to " NE BARG A 275 " =    1.384
peak=    3.252 closest distance to " O   HOH Z 368 " =    1.280
peak=    3.247 closest distance to " CE1 PHE A  38 " =    0.860
peak=    3.247 closest distance to " N   GLN A 278 " =    1.050
peak=    3.246 closest distance to " C   GLY A 111 " =    1.504
peak=    3.246 closest distance to " NH1 ARG A 138 " =    1.209
peak=    3.242 closest distance to " O   HOH Z 371 " =    1.968
peak=    3.231 closest distance to " CG2 THR A 251 " =    1.356
peak=    3.231 closest distance to " N   PHE A  38 " =    2.081
peak=    3.226 closest distance to " N   TYR A 186 " =    1.624
peak=    3.220 closest distance to " O   HOH Z 365 " =    2.499
peak=    3.211 closest distance to " CG  LYS A 166 " =    1.579
peak=    3.208 closest distance to " OG BSER A 216 " =    1.146
peak=    3.203 closest distance to " O   HOH Z 146 " =    1.206
peak=    3.202 closest distance to " O   HOH Z 298 " =    2.543
peak=    3.201 closest distance to " O   VAL A 189 " =    1.899
peak=    3.198 closest distance to " C   SER A 135 " =    1.223
peak=    3.194 closest distance to " O   HOH Z 116 " =    4.209
peak=    3.189 closest distance to " CG1 VAL A  67 " =    1.335
peak=    3.187 closest distance to " OE2 GLU A 236 " =    1.913
peak=    3.184 closest distance to " CA  THR A 221 " =    0.751
peak=    3.184 closest distance to " CZ  PHE A 208 " =    1.233
peak=    3.181 closest distance to " O   HOH Z 277 " =    2.784
peak=    3.176 closest distance to " CB  GLN A 103 " =    1.256
peak=    3.174 closest distance to " CD  ARG A  24 " =    1.198
peak=    3.173 closest distance to " O   HOH Z  57 " =    1.204
peak=    3.166 closest distance to " CE AMET A  47 " =    1.327
peak=    3.165 closest distance to " CD2 LEU A 143 " =    0.955
peak=    3.165 closest distance to " O   HOH Z 230 " =    1.655
peak=    3.162 closest distance to " O   HOH Z 134 " =    1.375
peak=    3.157 closest distance to " CB  GLN A  88 " =    1.443
peak=    3.155 closest distance to " O   HOH Z 395 " =    2.755
peak=    3.154 closest distance to " OG  SER A  22 " =    2.621
peak=    3.152 closest distance to " CG  LEU A   5 " =    1.683
peak=    3.151 closest distance to " N   VAL A 121 " =    0.869
peak=    3.150 closest distance to " O  BHOH Z  74 " =    1.338
peak=    3.149 closest distance to " C   ILE A 120 " =    0.934
peak=    3.148 closest distance to " CB  LEU A  83 " =    0.984
peak=    3.146 closest distance to " OH  TYR A 293 " =    1.375
peak=    3.144 closest distance to " O   HOH Z 215 " =    2.118
peak=    3.137 closest distance to " O   HOH Z 353 " =    2.019
peak=    3.133 closest distance to " O   HOH Z 395 " =    1.098
peak=    3.127 closest distance to " O   HOH Z 392 " =    3.122
peak=    3.115 closest distance to " O   VAL A 126 " =    2.306
peak=    3.111 closest distance to " OG1 THR A  31 " =    1.619
peak=    3.103 closest distance to " CG2 VAL A 232 " =    1.264
peak=    3.092 closest distance to " CE3 TRP A  92 " =    1.186
peak=    3.091 closest distance to " O   HOH Z 156 " =    2.977
peak=    3.083 closest distance to " N   ASN A 142 " =    1.344
peak=    3.081 closest distance to " O   HOH Z 380 " =    3.243
peak=    3.079 closest distance to " O   THR A  52 " =    1.641
peak=    3.078 closest distance to " O   HOH Z 132 " =    1.978
peak=    3.078 closest distance to " CB  HIS A 108 " =    1.251
peak=    3.064 closest distance to " O   HOH Z   1 " =    4.326
peak=    3.062 closest distance to " C   CYS A 260 " =    0.891
peak=    3.058 closest distance to " CE2 PHE A 283 " =    0.779
peak=    3.057 closest distance to " O   HOH Z 186 " =    2.598
peak=    3.056 closest distance to " O   HOH Z 388 " =    1.324
peak=    3.038 closest distance to " CE  LYS A  76 " =    0.929
peak=    3.028 closest distance to " NE2 GLN A  11 " =    1.391

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 240         
Filter by distance & map next to the model:
   mapped sites are within: 0.600 - 5.001
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 237 from: 240
   mapped sites are within: 0.704 - 5.001

peak=   -5.531 closest distance to " C   GLU A  37 " =    0.851
peak=   -5.158 closest distance to " C   SER A  63 " =    0.853
peak=   -4.976 closest distance to " O   ASP A  50 " =    0.979
peak=   -4.666 closest distance to " CE2 PHE A 218 " =    2.492
peak=   -4.437 closest distance to " O   ARG A  36 " =    0.968
peak=   -4.409 closest distance to " C   ALA A  64 " =    1.003
peak=   -4.347 closest distance to " CB  ASN A 285 " =    2.086
peak=   -4.311 closest distance to " CD2 LEU A 297 " =    1.221
peak=   -4.282 closest distance to " CB  VAL A 296 " =    1.209
peak=   -4.281 closest distance to " N   ASN A  60 " =    0.943
peak=   -4.214 closest distance to " OG  SER A  32 " =    1.690
peak=   -4.158 closest distance to " O   LYS A  76 " =    0.816
peak=   -4.127 closest distance to " CA  TYR A  68 " =    2.914
peak=   -4.125 closest distance to " OG  SER A  97 " =    2.409
peak=   -4.064 closest distance to " CB  ALA A 256 " =    1.379
peak=   -4.050 closest distance to " CD1 LEU A  96 " =    1.987
peak=   -4.049 closest distance to " N   THR A  42 " =    1.042
peak=   -4.005 closest distance to " CE2 TYR A  30 " =    2.617
peak=   -4.002 closest distance to " CB  ASN A  60 " =    1.142
peak=   -3.995 closest distance to " O   SER A  62 " =    1.201
peak=   -3.985 closest distance to " C   SER A  63 " =    0.945
peak=   -3.980 closest distance to " O   ALA A 226 " =    1.181
peak=   -3.975 closest distance to " N   LYS A 119 " =    0.909
peak=   -3.953 closest distance to " O   HOH Z 368 " =    1.378
peak=   -3.924 closest distance to " CD1 TYR A 214 " =    1.166
peak=   -3.905 closest distance to " O   HOH Z  92 " =    2.238
peak=   -3.902 closest distance to " O   HOH Z  24 " =    1.141
peak=   -3.879 closest distance to " O   THR A 178 " =    1.153
peak=   -3.874 closest distance to " O   GLY A  80 " =    2.557
peak=   -3.863 closest distance to " C   ASP A 124 " =    1.263
peak=   -3.862 closest distance to " O   ALA A  34 " =    1.304
peak=   -3.842 closest distance to " CG  ASP A  50 " =    1.086
peak=   -3.823 closest distance to " CG2 THR A  29 " =    2.207
peak=   -3.822 closest distance to " O   HOH Z  97 " =    1.612
peak=   -3.816 closest distance to " O   HOH Z 242 " =    1.668
peak=   -3.792 closest distance to " O   TRP A  70 " =    1.342
peak=   -3.783 closest distance to " N   ALA A   9 " =    1.463
peak=   -3.782 closest distance to " CA  GLY A  98 " =    2.265
peak=   -3.780 closest distance to " OG1 THR A  18 " =    1.452
peak=   -3.752 closest distance to " CA  ARG A  36 " =    1.131
peak=   -3.748 closest distance to " O   HOH Z 182 " =    2.128
peak=   -3.747 closest distance to " N   THR A 220 " =    1.752
peak=   -3.741 closest distance to " CZ  ARG A 156 " =    1.180
peak=   -3.740 closest distance to " O   HOH Z 420 " =    4.074
peak=   -3.701 closest distance to " CD1 LEU A   5 " =    0.977
peak=   -3.679 closest distance to " OD2 ASP A  27 " =    1.283
peak=   -3.677 closest distance to " SG  CYS A 260 " =    1.902
peak=   -3.667 closest distance to " CB  ALA A 100 " =    2.150
peak=   -3.658 closest distance to " O   HOH Z 386 " =    2.201
peak=   -3.657 closest distance to " CB  ALA A 244 " =    2.023
peak=   -3.654 closest distance to " OD2 ASP A 253 " =    1.112
peak=   -3.646 closest distance to " O   ASP A 191 " =    2.052
peak=   -3.645 closest distance to " O   HOH Z 251 " =    5.001
peak=   -3.641 closest distance to " N   SER A 271 " =    1.411
peak=   -3.636 closest distance to " O   HOH Z  98 " =    1.584
peak=   -3.625 closest distance to " N   GLN A  55 " =    1.181
peak=   -3.611 closest distance to " O   HOH Z 219 " =    2.569
peak=   -3.599 closest distance to " O   HOH Z 351 " =    1.048
peak=   -3.587 closest distance to " C   PHE A  61 " =    1.183
peak=   -3.587 closest distance to " CD  GLN A 194 " =    1.046
peak=   -3.582 closest distance to " CG  PRO A 213 " =    1.162
peak=   -3.580 closest distance to " CE1 PHE A  16 " =    1.597
peak=   -3.578 closest distance to " OG1 THR A 294 " =    1.750
peak=   -3.570 closest distance to " CG  PRO A 213 " =    2.151
peak=   -3.561 closest distance to " SG  CYS A 168 " =    1.123
peak=   -3.559 closest distance to " CG2 VAL A 230 " =    1.053
peak=   -3.545 closest distance to " O   LEU A  25 " =    0.867
peak=   -3.545 closest distance to " CB  VAL A 125 " =    1.334
peak=   -3.544 closest distance to " O   HOH Z 415 " =    1.987
peak=   -3.543 closest distance to " CA  VAL A  67 " =    0.986
peak=   -3.541 closest distance to " CD1 LEU A 297 " =    0.851
peak=   -3.535 closest distance to " OG ASER A 134 " =    1.193
peak=   -3.523 closest distance to " NH2 ARG A  24 " =    1.988
peak=   -3.522 closest distance to " C   ASN A  69 " =    1.222
peak=   -3.517 closest distance to " N   ASN A 127 " =    1.271
peak=   -3.516 closest distance to " CD1 LEU A 255 " =    2.238
peak=   -3.505 closest distance to " O   HOH Z 219 " =    2.525
peak=   -3.505 closest distance to " O   HOH Z 401 " =    1.151
peak=   -3.504 closest distance to " CD2 TRP A 150 " =    1.551
peak=   -3.501 closest distance to " N   MET A 188 " =    1.779
peak=   -3.499 closest distance to " O   HOH Z  86 " =    1.212
peak=   -3.495 closest distance to " CA  GLY A 111 " =    1.718
peak=   -3.494 closest distance to " O   HOH Z 148 " =    1.518
peak=   -3.480 closest distance to " O   PHE A 208 " =    1.528
peak=   -3.478 closest distance to " O   HOH Z 286 " =    1.323
peak=   -3.476 closest distance to " O   HOH Z 222 " =    2.141
peak=   -3.476 closest distance to " CG  ASP A 162 " =    1.926
peak=   -3.471 closest distance to " O   HOH Z 210 " =    1.667
peak=   -3.471 closest distance to " N   SER A  62 " =    1.022
peak=   -3.470 closest distance to " N   LEU A 255 " =    0.966
peak=   -3.466 closest distance to " N   ASP A  50 " =    0.977
peak=   -3.461 closest distance to " CD2 TYR A  15 " =    1.895
peak=   -3.455 closest distance to " NH2 ARG A 139 " =    1.893
peak=   -3.448 closest distance to " O   HOH Z 186 " =    2.220
peak=   -3.445 closest distance to " O   GLY A 287 " =    1.947
peak=   -3.434 closest distance to " O   HOH Z  68 " =    2.468
peak=   -3.433 closest distance to " O   ALA A 165 " =    1.175
peak=   -3.424 closest distance to " O   HOH Z 114 " =    3.442
peak=   -3.424 closest distance to " OD2 ASP A  50 " =    1.651
peak=   -3.418 closest distance to " O   HOH Z   1 " =    3.374
peak=   -3.417 closest distance to " O   THR A   4 " =    1.483
peak=   -3.416 closest distance to " CB  GLN A 122 " =    1.027
peak=   -3.414 closest distance to " O   HOH Z 336 " =    1.166
peak=   -3.412 closest distance to " O   HOH Z 120 " =    1.209
peak=   -3.407 closest distance to " O   ARG A 275 " =    0.943
peak=   -3.407 closest distance to " N   PRO A  90 " =    1.168
peak=   -3.406 closest distance to " OXT GLY A 302 " =    4.048
peak=   -3.403 closest distance to " N   GLN A  55 " =    1.374
peak=   -3.400 closest distance to " O   ARG A  66 " =    1.008
peak=   -3.398 closest distance to " O   SER A  62 " =    1.805
peak=   -3.397 closest distance to " O   HOH Z 349 " =    1.697
peak=   -3.397 closest distance to " CG1 VAL A 257 " =    2.113
peak=   -3.397 closest distance to " C   ASP A  65 " =    0.934
peak=   -3.397 closest distance to " O   HOH Z 180 " =    1.876
peak=   -3.391 closest distance to " ND1 HIS A  81 " =    1.215
peak=   -3.389 closest distance to " OG  SER A  32 " =    1.170
peak=   -3.376 closest distance to " CB  ARG A  24 " =    0.811
peak=   -3.376 closest distance to " CE2 PHE A  61 " =    1.343
peak=   -3.375 closest distance to " CB  SER A 276 " =    1.638
peak=   -3.374 closest distance to " O   ILE A  49 " =    1.116
peak=   -3.371 closest distance to " O   HOH Z 137 " =    0.939
peak=   -3.360 closest distance to " C   VAL A 232 " =    1.525
peak=   -3.358 closest distance to " C   MET A  47 " =    1.200
peak=   -3.349 closest distance to " CA  SER A 134 " =    1.127
peak=   -3.349 closest distance to " CB  SER A 271 " =    1.701
peak=   -3.348 closest distance to " CA  LEU A 143 " =    1.282
peak=   -3.347 closest distance to " O   THR A 264 " =    2.148
peak=   -3.347 closest distance to " CD  ARG A 138 " =    1.015
peak=   -3.347 closest distance to " OE1 GLN A 278 " =    1.636
peak=   -3.345 closest distance to " O   ILE A 239 " =    1.151
peak=   -3.341 closest distance to " O   HOH Z 405 " =    1.993
peak=   -3.334 closest distance to " CG2 ILE A 120 " =    1.384
peak=   -3.326 closest distance to " OG BSER A 164 " =    3.436
peak=   -3.325 closest distance to " O   THR A 220 " =    1.413
peak=   -3.318 closest distance to " O   HOH Z 404 " =    1.382
peak=   -3.316 closest distance to " O   ALA A 244 " =    1.307
peak=   -3.314 closest distance to " O   HOH Z 266 " =    4.459
peak=   -3.313 closest distance to " NE  ARG A  24 " =    1.352
peak=   -3.312 closest distance to " O   SER A  22 " =    2.141
peak=   -3.310 closest distance to " C   ASP A 270 " =    1.163
peak=   -3.302 closest distance to " C   ALA A 158 " =    1.161
peak=   -3.294 closest distance to " O   LEU A 297 " =    0.932
peak=   -3.292 closest distance to " O   HOH Z 241 " =    1.803
peak=   -3.291 closest distance to " O   HOH Z 117 " =    0.939
peak=   -3.290 closest distance to " CE  MET A 113 " =    2.224
peak=   -3.286 closest distance to " O   HOH Z 100 " =    1.774
peak=   -3.284 closest distance to " C   SER A 276 " =    1.479
peak=   -3.282 closest distance to " CE1 PHE A  16 " =    2.248
peak=   -3.280 closest distance to " O   HOH Z 265 " =    2.559
peak=   -3.279 closest distance to " O   HOH Z 406 " =    1.302
peak=   -3.278 closest distance to " NE2 GLN A  58 " =    3.607
peak=   -3.265 closest distance to " CZ BARG A 145 " =    1.090
peak=   -3.260 closest distance to " O   SER A  32 " =    1.087
peak=   -3.257 closest distance to " O   HOH Z 191 " =    3.124
peak=   -3.253 closest distance to " O   HOH Z 430 " =    4.569
peak=   -3.249 closest distance to " NE  ARG A 195 " =    1.177
peak=   -3.249 closest distance to " O   PRO A 280 " =    1.551
peak=   -3.247 closest distance to " O   HOH Z 192 " =    1.693
peak=   -3.241 closest distance to " NH1 ARG A  56 " =    2.598
peak=   -3.241 closest distance to " O   HOH Z 161 " =    1.070
peak=   -3.238 closest distance to " C   THR A  31 " =    0.871
peak=   -3.237 closest distance to " CB  ARG A 159 " =    1.470
peak=   -3.237 closest distance to " NH2 ARG A  79 " =    1.512
peak=   -3.236 closest distance to " O   VAL A  72 " =    1.738
peak=   -3.233 closest distance to " CD1 ILE A 120 " =    1.101
peak=   -3.231 closest distance to " CE  MET A 185 " =    2.146
peak=   -3.231 closest distance to " O   PRO A 198 " =    1.446
peak=   -3.228 closest distance to " CG BLYS A 290 " =    0.871
peak=   -3.227 closest distance to " CG2AVAL A  72 " =    1.437
peak=   -3.217 closest distance to " O   HOH Z 264 " =    1.603
peak=   -3.212 closest distance to " O   HOH Z 349 " =    1.265
peak=   -3.207 closest distance to " CD2 TYR A 247 " =    0.987
peak=   -3.204 closest distance to " OG ASER A 216 " =    1.664
peak=   -3.202 closest distance to " O   HOH Z 267 " =    3.881
peak=   -3.200 closest distance to " C   ASN A 217 " =    1.261
peak=   -3.198 closest distance to " O   HOH Z  86 " =    2.739
peak=   -3.198 closest distance to " O   HOH Z  40 " =    3.843
peak=   -3.196 closest distance to " N   GLN A  11 " =    1.109
peak=   -3.195 closest distance to " CG2 VAL A 250 " =    1.110
peak=   -3.195 closest distance to " O   HOH Z 400 " =    0.823
peak=   -3.194 closest distance to " O   HOH Z 257 " =    1.209
peak=   -3.190 closest distance to " CE2 PHE A 130 " =    1.423
peak=   -3.190 closest distance to " N   ASP A 200 " =    1.247
peak=   -3.188 closest distance to " OD2 ASP A  50 " =    1.218
peak=   -3.187 closest distance to " CH2 TRP A 123 " =    2.088
peak=   -3.185 closest distance to " CE BMET A  47 " =    1.097
peak=   -3.183 closest distance to " O   LYS A 119 " =    1.871
peak=   -3.179 closest distance to " NE2 GLN A 223 " =    1.706
peak=   -3.177 closest distance to " O   HOH Z 235 " =    1.791
peak=   -3.176 closest distance to " NH1 ARG A  79 " =    2.356
peak=   -3.173 closest distance to " O   HOH Z 369 " =    0.941
peak=   -3.170 closest distance to " O   HOH Z 324 " =    2.390
peak=   -3.166 closest distance to " C   GLY A  13 " =    1.193
peak=   -3.164 closest distance to " O   HOH Z 234 " =    1.346
peak=   -3.162 closest distance to " O   HOH Z 219 " =    4.664
peak=   -3.160 closest distance to " N   ARG A 156 " =    1.200
peak=   -3.157 closest distance to " CA  THR A  42 " =    1.172
peak=   -3.154 closest distance to " ND2 ASN A 285 " =    0.974
peak=   -3.153 closest distance to " C   ALA A  51 " =    1.112
peak=   -3.150 closest distance to " O   ALA A  51 " =    1.349
peak=   -3.149 closest distance to " O   ARG A 159 " =    1.059
peak=   -3.148 closest distance to " O   HOH Z 213 " =    2.575
peak=   -3.146 closest distance to " O   HOH Z 265 " =    4.913
peak=   -3.146 closest distance to " O   HOH Z 202 " =    1.449
peak=   -3.142 closest distance to " CG2 ILE A  20 " =    1.937
peak=   -3.141 closest distance to " ND2 ASN A 285 " =    1.907
peak=   -3.138 closest distance to " O   HOH Z 179 " =    2.218
peak=   -3.136 closest distance to " OE2 GLU A  44 " =    0.936
peak=   -3.133 closest distance to " O   HOH Z  92 " =    1.410
peak=   -3.129 closest distance to " O   VAL A 296 " =    0.762
peak=   -3.128 closest distance to " OD1 ASP A 200 " =    0.810
peak=   -3.125 closest distance to " ND2 ASN A  69 " =    1.860
peak=   -3.124 closest distance to " NE1 TRP A  70 " =    1.193
peak=   -3.123 closest distance to " CG1 VAL A 265 " =    1.073
peak=   -3.123 closest distance to " OD1 ASN A 170 " =    1.954
peak=   -3.123 closest distance to " N   THR A 157 " =    1.866
peak=   -3.121 closest distance to " NE2 GLN A 278 " =    2.717
peak=   -3.120 closest distance to " O   HOH Z 362 " =    4.089
peak=   -3.116 closest distance to " O   TYR A 186 " =    2.028
peak=   -3.116 closest distance to " NE1 TRP A  85 " =    1.129
peak=   -3.109 closest distance to " O   HOH Z 231 " =    1.500
peak=   -3.101 closest distance to " CG BMET A  47 " =    1.329
peak=   -3.095 closest distance to " OE1 GLU A  44 " =    1.442
peak=   -3.092 closest distance to " O   HOH Z 402 " =    1.173
peak=   -3.092 closest distance to " O   HOH Z 210 " =    1.060
peak=   -3.091 closest distance to " OG  SER A  26 " =    1.074
peak=   -3.085 closest distance to " C   SER A  32 " =    1.431
peak=   -3.079 closest distance to " O   HOH Z 131 " =    3.605
peak=   -3.072 closest distance to " O   HOH Z 129 " =    2.013
peak=   -3.068 closest distance to " CG2 ILE A 234 " =    1.606
peak=   -3.067 closest distance to " O   HIS A 108 " =    0.781
peak=   -3.062 closest distance to " OG1 THR A  82 " =    1.635
peak=   -3.046 closest distance to " CG2BVAL A 121 " =    0.704
peak=   -3.040 closest distance to " CD2 PHE A  61 " =    1.189
peak=   -3.038 closest distance to " CG  GLU A 277 " =    3.644
peak=   -3.033 closest distance to " CB  TRP A  85 " =    1.980
peak=   -3.006 closest distance to " O   ARG A  36 " =    0.943

================= 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    :  0.5205 0.5256   6.313878e+00   6.312668e+00
   1_bss:  0.5141 0.5137   6.311531e+00   6.307800e+00
   1_xyz:  0.4731 0.5020   6.277803e+00   6.294486e+00
   1_adp:  0.4399 0.5019   6.251035e+00   6.295953e+00
   1_occ:  0.4398 0.5011   6.251501e+00   6.296483e+00
   2_bss:  0.4384 0.4979   6.251005e+00   6.295385e+00
   2_xyz:  0.4034 0.4794   5.776352e+00   5.827912e+00
   2_adp:  0.4019 0.4718   6.198155e+00   6.271943e+00
   2_occ:  0.4019 0.4714   6.198138e+00   6.271864e+00
   3_bss:  0.4017 0.4712   6.198766e+00   6.271478e+00
   3_xyz:  0.3544 0.4331   6.108243e+00   6.221411e+00
   3_adp:  0.3329 0.4208   6.076879e+00   6.205981e+00
   3_occ:  0.3326 0.4202   6.076266e+00   6.205809e+00
   4_bss:  0.3320 0.4205   6.076348e+00   6.204786e+00
   4_xyz:  0.2917 0.3782   5.974342e+00   6.124219e+00
   4_adp:  0.2709 0.3658   5.931420e+00   6.102713e+00
   4_occ:  0.2707 0.3652   5.930702e+00   6.102033e+00
   5_bss:  0.2709 0.3646   5.930531e+00   6.102898e+00
   5_xyz:  0.2216 0.3025   5.758463e+00   5.965132e+00
   5_adp:  0.1959 0.2748   5.655596e+00   5.883867e+00
   5_occ:  0.1955 0.2744   5.654063e+00   5.882095e+00
   5_bss:  0.1958 0.2735   5.651176e+00   5.878773e+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:  0.399  19.999   5.991   7.747   7.296   0.000   0.000   0.000
   1_xyz:  0.399  19.999   5.991   7.747   7.296   0.000   0.000   0.000
   1_adp:  0.399  19.999   5.991   7.747   7.296   0.000   0.000   0.000
   1_occ:  0.399  19.999   5.991   7.747   7.296   0.000   0.000   0.000
   2_bss:  0.371  30.849   3.211   4.087   4.652   0.000   0.000   0.000
   2_xyz:  0.371  30.849   3.211   4.087   4.652   0.000   0.000   0.000
   2_adp:  0.371  30.849   3.211   4.087   4.652   0.000   0.000   0.000
   2_occ:  0.371  30.849   3.211   4.087   4.652   0.000   0.000   0.000
   3_bss:  0.339  30.849   1.609   2.140   2.700   0.000   0.000   0.000
   3_xyz:  0.339  30.849   1.609   2.140   2.700   0.000   0.000   0.000
   3_adp:  0.339  30.849   1.609   2.140   2.700   0.000   0.000   0.000
   3_occ:  0.339  30.849   1.609   2.140   2.700   0.000   0.000   0.000
   4_bss:  0.354  45.533   0.906   0.799   1.376   0.000   0.000   0.000
   4_xyz:  0.354  45.533   0.906   0.799   1.376   0.000   0.000   0.000
   4_adp:  0.354  45.533   0.906   0.799   1.376   0.000   0.000   0.000
   4_occ:  0.354  45.533   0.906   0.799   1.376   0.000   0.000   0.000
   5_bss:  0.345  49.023   0.735   0.549   1.137   0.000   0.000   0.000
   5_xyz:  0.345  49.023   0.735   0.549   1.137   0.000   0.000   0.000
   5_adp:  0.345  49.023   0.735   0.549   1.137   0.000   0.000   0.000
   5_occ:  0.345  49.023   0.735   0.549   1.137   0.000   0.000   0.000
   5_bss:  0.325  51.659  -0.061  -0.533   0.571  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  69.862 0.2655  0.3279    92625.365
   1_bss:  69.219 0.2732  0.4078    90441.163
   1_xyz:  65.963 0.3147  0.4580    81659.633
   1_adp:  65.073 0.3267  0.5605    83130.250
   1_occ:  65.257 0.3245  0.5561    83873.937
   2_bss:  64.764 0.3308  0.5162    82954.909
   2_xyz:  62.577 0.3576  0.5530    74794.256
   2_adp:  59.262 0.4014  0.6340    71197.747
   2_occ:  59.304 0.4008  0.6326    71220.413
   3_bss:  59.219 0.4018  0.5968    70973.518
   3_xyz:  50.479 0.5128  0.7652    55575.824
   3_adp:  47.579 0.5497  0.8095    51861.719
   3_occ:  47.585 0.5495  0.8088    51732.669
   4_bss:  47.519 0.5503  0.7798    51689.872
   4_xyz:  40.999 0.6292  0.8669    39020.201
   4_adp:  38.717 0.6569  0.8801    36213.253
   4_occ:  38.708 0.6570  0.8796    36159.687
   5_bss:  38.693 0.6571  0.8727    36150.104
   5_xyz:  31.282 0.7427  0.9617    24427.029
   5_adp:  27.593 0.7838  0.9706    19950.162
   5_occ:  27.527 0.7845  0.9710    19858.904
   5_bss:  27.421 0.7854  0.9493    19651.288
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.086   5.2831e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.086   5.2831e+01
   1_xyz:   1.691  0.013  0.106 18.549  0.007  4.103   1.4878e-01
   1_adp:   1.691  0.013  0.106 18.549  0.007  4.103   1.4878e-01
   1_occ:   1.691  0.013  0.106 18.549  0.007  4.103   1.4878e-01
   2_bss:   1.691  0.013  0.106 18.549  0.007  4.103   1.4878e-01
   2_xyz:   1.168  0.008  0.081 16.884  0.004  4.118   9.6279e-02
   2_adp:   1.168  0.008  0.081 16.884  0.004  4.118   9.6279e-02
   2_occ:   1.168  0.008  0.081 16.884  0.004  4.118   9.6279e-02
   3_bss:   1.168  0.008  0.081 16.884  0.004  4.118   9.6279e-02
   3_xyz:   1.371  0.010  0.100 17.365  0.006  4.099   1.1657e-01
   3_adp:   1.371  0.010  0.100 17.365  0.006  4.099   1.1657e-01
   3_occ:   1.371  0.010  0.100 17.365  0.006  4.099   1.1657e-01
   4_bss:   1.371  0.010  0.100 17.365  0.006  4.099   1.1657e-01
   4_xyz:   1.095  0.008  0.077 16.404  0.004  4.103   7.7898e-02
   4_adp:   1.095  0.008  0.077 16.404  0.004  4.103   7.7898e-02
   4_occ:   1.095  0.008  0.077 16.404  0.004  4.103   7.7898e-02
   5_bss:   1.095  0.008  0.077 16.404  0.004  4.103   7.7898e-02
   5_xyz:   1.212  0.010  0.088 16.497  0.005  4.103   9.0267e-02
   5_adp:   1.212  0.010  0.088 16.497  0.005  4.103   9.0267e-02
   5_occ:   1.212  0.010  0.088 16.497  0.005  4.103   9.0267e-02
   5_bss:   1.212  0.010  0.088 16.497  0.005  4.103   9.0267e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.8427e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.8427e+00
   1_xyz:  13.457  0.171  0.442 87.384  0.056  2.032   9.4469e-02
   1_adp:  13.457  0.171  0.442 87.384  0.056  2.032   9.4469e-02
   1_occ:  13.457  0.171  0.442 87.384  0.056  2.032   9.4469e-02
   2_bss:  13.457  0.171  0.442 87.384  0.056  2.032   9.4469e-02
   2_xyz:   7.546  0.084  0.249 79.336  0.043  2.000   5.6015e-02
   2_adp:   7.546  0.084  0.249 79.336  0.043  2.000   5.6015e-02
   2_occ:   7.546  0.084  0.249 79.336  0.043  2.000   5.6015e-02
   3_bss:   7.546  0.084  0.249 79.336  0.043  2.000   5.6015e-02
   3_xyz:   9.136  0.082  0.378 76.566  0.061  2.069   6.5642e-02
   3_adp:   9.136  0.082  0.378 76.566  0.061  2.069   6.5642e-02
   3_occ:   9.136  0.082  0.378 76.566  0.061  2.069   6.5642e-02
   4_bss:   9.136  0.082  0.378 76.566  0.061  2.069   6.5642e-02
   4_xyz:   6.927  0.070  0.294 72.866  0.015  2.278   8.6659e-02
   4_adp:   6.927  0.070  0.294 72.866  0.015  2.278   8.6659e-02
   4_occ:   6.927  0.070  0.294 72.866  0.015  2.278   8.6659e-02
   5_bss:   6.927  0.070  0.294 72.866  0.015  2.278   8.6659e-02
   5_xyz:   7.413  0.062  0.266 79.005  0.027  2.113   8.4127e-02
   5_adp:   7.413  0.062  0.266 79.005  0.027  2.113   8.4127e-02
   5_occ:   7.413  0.062  0.266 79.005  0.027  2.113   8.4127e-02
   5_bss:   7.413  0.062  0.266 79.005  0.027  2.113   8.4127e-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: 115.77   0.00  19.88 100.18   0.00  18.99 115.77   0.00  24.77
   1_occ: 115.77   0.00  19.88 100.18   0.00  18.99 115.77   0.00  24.77
   2_bss: 115.77   0.00  19.88 100.18   0.00  18.99 115.77   0.00  24.77
   2_xyz: 115.77   0.00  19.88 100.18   0.00  18.99 115.77   0.00  24.77
   2_adp: 109.25   0.00  17.82  96.08   0.00  17.03 109.25   0.00  22.10
   2_occ: 109.25   0.00  17.82  96.08   0.00  17.03 109.25   0.00  22.10
   3_bss: 109.25   0.00  17.82  96.08   0.00  17.03 109.25   0.00  22.10
   3_xyz: 109.25   0.00  17.82  96.08   0.00  17.03 109.25   0.00  22.10
   3_adp: 104.15   0.00  17.38 100.35   0.00  15.76 104.15   0.00  26.18
   3_occ: 104.15   0.00  17.38 100.35   0.00  15.76 104.15   0.00  26.18
   4_bss: 104.15   0.00  17.38 100.35   0.00  15.76 104.15   0.00  26.18
   4_xyz: 104.15   0.00  17.38 100.35   0.00  15.76 104.15   0.00  26.18
   4_adp: 109.69   0.00  18.00 109.69   0.00  15.06 108.90   0.00  34.00
   4_occ: 109.69   0.00  18.00 109.69   0.00  15.06 108.90   0.00  34.00
   5_bss: 109.69   0.00  18.00 109.69   0.00  15.06 108.90   0.00  34.00
   5_xyz: 109.69   0.00  18.00 109.69   0.00  15.06 108.90   0.00  34.00
   5_adp: 119.40   0.00  18.06 119.40   0.00  13.08 114.72   2.41  45.19
   5_occ: 119.40   0.00  18.06 119.40   0.00  13.08 114.72   2.41  45.19
   5_bss: 119.58   0.18  18.24 119.58   0.18  13.25 114.90   2.59  45.37
------------------------------------------------------------------------
 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:    1.262    0.036    0.407
   1_adp:    1.262    0.036    0.407
   1_occ:    1.262    0.036    0.407
   2_bss:    1.262    0.036    0.407
   2_xyz:    1.699    0.032    0.537
   2_adp:    1.699    0.032    0.537
   2_occ:    1.699    0.032    0.537
   3_bss:    1.699    0.032    0.537
   3_xyz:    2.062    0.020    0.693
   3_adp:    2.062    0.020    0.693
   3_occ:    2.062    0.020    0.693
   4_bss:    2.062    0.020    0.693
   4_xyz:    2.163    0.026    0.799
   4_adp:    2.163    0.026    0.799
   4_occ:    2.163    0.026    0.799
   5_bss:    2.163    0.026    0.799
   5_xyz:    2.427    0.066    0.940
   5_adp:    2.427    0.066    0.940
   5_occ:    2.427    0.066    0.940
   5_bss:    2.427    0.066    0.940
------------------------------------------------------------------------

CPU time actual refinement: 341.77


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_847/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_847/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_847/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_847/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_847/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 341.59 
  Macro-tasks:
    bulk solvent and scale       = 41.68  
    individual site refinement   = 158.57 
    weights calculation          = 33.34  
    collect and process          = 6.01   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 239.73 
  Micro-tasks:
    mask                            = 3.08   
    f_calc                          = 107.48 
    alpha_beta                      = 8.33   
    target                          = 1.14   
    gradients_wrt_atomic_parameters = 117.92 
    fmodel                         = 6.52   
    r_factors                      = 0.20   
    phase_errors                   = 8.69   
    foms                           = 0.23   
    TOTAL for micro-tasks          = 253.59 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.881 micro seconds
Total CPU time: 5.93 minutes
from_scatterers_fft:    553 calls, 107.24 s
gradients_fft:          497 calls, 105.24 s

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

# Date 2008-01-16 Time 02:33:50 PST -0800 (1200479630.16 s)
Start R-work = 0.5205, R-free = 0.5256 (no bulk solvent and anisotropic scale)
Final R-work = 0.2085, R-free = 0.2864 (no bulk solvent and anisotropic scale)

Start R-work = 0.5141, R-free = 0.5137
Final R-work = 0.1958, R-free = 0.2735