# Date 2008-01-16 Time 01:34:34 PST -0800 (1200476074.07 s)
#phil __OFF__

Command line arguments: "../485.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 = 28065
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 485

-------------------------------------------------------------------------------
  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: (69.8988, 45.7567, 84.6622, 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: 3.32, per 1000 atoms: 1.18


================================== 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: (69.8988, 45.7567, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.857 1.95157
Completeness in resolution range: 0.964215
Completeness with d_max=infinity: 0.961282

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.8570
                             d_min =   1.9516

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: (69.8988, 45.7567, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.857 1.95157
Completeness in resolution range: 0.964215
Completeness with d_max=infinity: 0.961282

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.8574 -  4.1763 [2126/2151]  1916   210   9.9%
  bin  2:  4.1763 -  3.3271 [2050/2070]  1844   206  10.0%
  bin  3:  3.3271 -  2.9101 [2033/2052]  1827   206  10.1%
  bin  4:  2.9101 -  2.6457 [2004/2034]  1809   195   9.7%
  bin  5:  2.6457 -  2.4570 [1999/2018]  1800   199  10.0%
  bin  6:  2.4570 -  2.3127 [1991/2016]  1785   206  10.3%
  bin  7:  2.3127 -  2.1972 [1949/1977]  1755   194  10.0%
  bin  8:  2.1972 -  2.1019 [1982/2018]  1782   200  10.1%
  bin  9:  2.1019 -  2.0212 [1956/1998]  1762   194   9.9%
  bin 10:  2.0212 -  1.9516 [1499/1982]  1350   149   9.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_485/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: 0.13 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:
        1.53 -     2.20: 33
        2.20 -     2.88: 1329
        2.88 -     3.55: 4600
        3.55 -     4.23: 9442
        4.23 -     4.90: 13657
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 271 " - " O   HOH Z 342 "  1.528 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 110 " - " O   HOH Z 355 "  1.555 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 204 " - " O   HOH Z 296 "  1.615 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
  " O   HOH Z  52 " - " O   HOH Z 183 "  1.716 3.040 -x+1,y+1/2,-z+1/2
  ... (remaining 29056 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_485/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_485/model_refine_001.geo

CPU time processing inputs: 9.67


============================ 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 = 69.89875 45.75675 84.6622 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 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5106   r_free= 0.5180   ksol= 0.00   Bsol= 0.00   scale= 0.781    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.94 A                  |
| x-ray target function (ml) for work reflections: 6.308559                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8574 -  4.6582 0.99   1390  155 0.4435 0.4643      6.6631      6.7405|
|  2:  4.6582 -  3.7164 0.99   1334  147 0.4653 0.4436      6.8759      6.8229|
|  3:  3.7164 -  3.2523 0.99   1303  142 0.4876 0.4756      6.7441      6.8031|
|  4:  3.2523 -  2.9575 0.99   1305  153 0.5007 0.4576       6.584      6.5091|
|  5:  2.9575 -  2.7469 0.99   1293  142 0.5332 0.5652      6.3978      6.4119|
|  6:  2.7469 -  2.5859 0.99   1283  138 0.5284 0.5889      6.3028      6.2522|
|  7:  2.5859 -  2.4570 0.99   1288  139 0.5343 0.5097      6.2629      6.2501|
|  8:  2.4570 -  2.3504 0.98   1262  148 0.5604 0.5432      6.1962       6.168|
|  9:  2.3504 -  2.2603 0.98   1269  142 0.5360 0.5679      6.1385      6.1472|
| 10:  2.2603 -  2.1825 1.00   1285  138 0.5301 0.5826      6.1219      6.1675|
| 11:  2.1825 -  2.1145 0.97   1251  140 0.5305 0.5238      6.0527      6.0767|
| 12:  2.1145 -  2.0542 0.98   1251  141 0.5235 0.5795      5.9906      6.0282|
| 13:  2.0542 -  2.0003 0.99   1288  141 0.5490 0.5328      5.8915      5.8267|
| 14:  2.0003 -  1.9516 0.66    828   93 0.5647 0.4797      5.8579      5.7936|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8574 -  4.6582  1390   155  0.54  47.32   0.77     0.61     120345.28|
|  2:  4.6582 -  3.7164  1334   147  0.59  44.22   0.84     0.69     155712.71|
|  3:  3.7164 -  3.2523  1303   142  0.49  52.73   0.83     0.64     155717.49|
|  4:  3.2523 -  2.9575  1305   153  0.40  59.38   0.79     0.51     130747.40|
|  5:  2.9575 -  2.7469  1293   142  0.30  67.27   0.73     0.39     100116.11|
|  6:  2.7469 -  2.5859  1283   138  0.26  70.64   0.72     0.31      86354.38|
|  7:  2.5859 -  2.4570  1288   139  0.18  76.28   0.73     0.21      77883.91|
|  8:  2.4570 -  2.3504  1262   148  0.14  79.80   0.73     0.17      73380.02|
|  9:  2.3504 -  2.2603  1269   142  0.15  78.83   0.72     0.18      64516.38|
| 10:  2.2603 -  2.1825  1285   138  0.18  76.77   0.77     0.22      58512.62|
| 11:  2.1825 -  2.1145  1251   140  0.17  77.52   0.78     0.21      55079.03|
| 12:  2.1145 -  2.0542  1251   141  0.16  78.27   0.80     0.21      51920.98|
| 13:  2.0542 -  2.0003  1288   141  0.17  77.42   0.74     0.23      43300.00|
| 14:  2.0003 -  1.9516   828    93  0.25  71.19   0.72     0.29      31631.46|
|alpha:            min =        0.17 max =            0.69 mean =         0.35|
|beta:             min =    31631.46 max =       155717.49 mean =     88177.37|
|figures of merit: min =        0.00 max =            1.00 mean =         0.29|
|phase err.(work): min =        0.00 max =           89.98 mean =        68.05|
|phase err.(test): min =        0.00 max =           90.00 mean =        68.43|
|-----------------------------------------------------------------------------|

============================== 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 = 28.099172             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.750   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.036337              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 83.670   (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:        7 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       36 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      191 |
| 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:     1551 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2717 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     4018 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5196 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6713 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7923 |
|-----------------------------------------------------------------------------|
|-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 |       52.658 |
| 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 |       2.720 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.307)------------------------------------------|
|    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 = 11.307)------------------------------------------|
|    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 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5137   r_free= 0.5183   ksol= 0.00   Bsol= 0.00   scale= 0.752    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.308654                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5025   r_free= 0.5041   ksol= 0.39   Bsol= 8.04   scale= 0.953    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.64,8.64,7.81,0.00,0.00,0.00); trace/3= 7.36                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.304526                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.300745             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.465   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.638943              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.221   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5025      final r-factor (work) = 0.4574          |
| start r-factor (free) = 0.5041      final r-factor (free) = 0.4849          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 119.8098 = 21.30 * 0.50 * 6.3052 + 1.00 * 52.6575                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 66.9466 = 21.30 * 0.50 * 6.2721 + 1.00 * 0.1459                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4574      final r-factor (work) = 0.4187          |
| start r-factor (free) = 0.4849      final r-factor (free) = 0.4815          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.5662 = 2.64 * 1.00 * 6.2721 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.4804 = 2.64 * 1.00 * 6.2346 + 1.00 * 0.0276                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.307)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    105.14  17.63    None  None   None       |
|    all(noH): 2823   0      0.00    105.14  17.63    None  None   None       |
|    Sol.    : 438    0      0.00    105.14  23.29    None  None   None       |
|    Mac.    : 2385   0      0.00    90.63   16.58    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 -  10.515:  990   |   5:    52.572 -  63.087:   40        |
|      1:    10.515 -  21.029:  902   |   6:    63.087 -  73.601:   15        |
|      2:    21.029 -  31.543:  488   |   7:    73.601 -  84.116:    3        |
|      3:    31.543 -  42.058:  259   |   8:    84.116 -  94.630:    2        |
|      4:    42.058 -  52.572:  122   |   9:    94.630 - 105.145:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4187 r_free = 0.4815             target_work(ml) = 6.226         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4182 r_free = 0.4810             target_work(ml) = 6.226         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4182   r_free= 0.4810   ksol= 0.39   Bsol= 8.04   scale= 1.106    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.64,8.64,7.81,0.00,0.00,0.00); trace/3= 7.36                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.225838                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4173   r_free= 0.4792   ksol= 0.37   Bsol= 28.47   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.20,4.90,5.09,0.00,0.00,0.00); trace/3= 4.40                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.226645                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 11.865494             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.327  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.998750              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 143.308  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4173      final r-factor (work) = 0.3805          |
| start r-factor (free) = 0.4792      final r-factor (free) = 0.4517          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 37.1138 = 11.87 * 0.50 * 6.2312 + 1.00 * 0.1459                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 36.8089 = 11.87 * 0.50 * 6.1897 + 1.00 * 0.0867                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3805      final r-factor (work) = 0.3719          |
| start r-factor (free) = 0.4517      final r-factor (free) = 0.4495          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.2101 = 1.00 * 1.00 * 6.1897 + 1.00 * 0.0281                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.1746 = 1.00 * 1.00 * 6.1603 + 1.00 * 0.0220                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.307)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.93  16.55    None  None   None       |
|    all(noH): 2823   0      0.00    109.93  16.55    None  None   None       |
|    Sol.    : 438    0      0.00    109.93  23.22    None  None   None       |
|    Mac.    : 2385   0      0.00    94.18   15.32    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 -  10.993: 1058   |   5:    54.967 -  65.960:   20        |
|      1:    10.993 -  21.987: 1034   |   6:    65.960 -  76.953:    5        |
|      2:    21.987 -  32.980:  480   |   7:    76.953 -  87.947:    1        |
|      3:    32.980 -  43.973:  169   |   8:    87.947 -  98.940:    2        |
|      4:    43.973 -  54.967:   52   |   9:    98.940 - 109.933:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3719 r_free = 0.4495             target_work(ml) = 6.153         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3719 r_free = 0.4496             target_work(ml) = 6.153         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       26 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3719   r_free= 0.4496   ksol= 0.37   Bsol= 28.47   scale= 1.068   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.20,4.90,5.09,0.00,0.00,0.00); trace/3= 4.40                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.153079                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3718   r_free= 0.4502   ksol= 0.37   Bsol= 52.17   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.03,3.22,3.30,0.00,0.00,0.00); trace/3= 2.85                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.67 A                  |
| x-ray target function (ml) for work reflections: 6.154511                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.342192             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.752  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 4.758160              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 101.125  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3718      final r-factor (work) = 0.3243          |
| start r-factor (free) = 0.4502      final r-factor (free) = 0.4030          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 31.9375 = 10.34 * 0.50 * 6.1594 + 1.00 * 0.0865                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 31.6791 = 10.34 * 0.50 * 6.1083 + 1.00 * 0.0923                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3243      final r-factor (work) = 0.2981          |
| start r-factor (free) = 0.4030      final r-factor (free) = 0.3956          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 29.0812 = 4.76 * 1.00 * 6.1083 + 1.00 * 0.0169                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 28.6977 = 4.76 * 1.00 * 6.0242 + 1.00 * 0.0335                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.307)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    138.97  19.07    None  None   None       |
|    all(noH): 2823   0      0.00    138.97  19.07    None  None   None       |
|    Sol.    : 438    0      0.00    138.97  33.25    None  None   None       |
|    Mac.    : 2385   0      0.00    127.43  16.46    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 -  13.897: 1361   |   5:    69.487 -  83.384:   23        |
|      1:    13.897 -  27.795:  774   |   6:    83.384 -  97.282:   11        |
|      2:    27.795 -  41.692:  370   |   7:    97.282 - 111.179:    2        |
|      3:    41.692 -  55.590:  184   |   8:   111.179 - 125.077:    3        |
|      4:    55.590 -  69.487:   93   |   9:   125.077 - 138.974:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2981 r_free = 0.3956             target_work(ml) = 6.014         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       26 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2979 r_free = 0.3955             target_work(ml) = 6.014         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       25 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2979   r_free= 0.3955   ksol= 0.37   Bsol= 52.17   scale= 1.063   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.03,3.22,3.30,0.00,0.00,0.00); trace/3= 2.85                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.51 A                  |
| x-ray target function (ml) for work reflections: 6.013746                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2981   r_free= 0.3947   ksol= 0.37   Bsol= 67.96   scale= 1.045   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.76,2.17,2.72,0.00,0.00,0.00); trace/3= 2.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.51 A                  |
| x-ray target function (ml) for work reflections: 6.013040                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.235976              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.693  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.353655              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 138.977  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2981      final r-factor (work) = 0.2683          |
| start r-factor (free) = 0.3947      final r-factor (free) = 0.3592          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.8722 = 6.24 * 0.50 * 6.0231 + 1.00 * 0.0923                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.6997 = 6.24 * 0.50 * 5.9762 + 1.00 * 0.0658                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2683      final r-factor (work) = 0.2603          |
| start r-factor (free) = 0.3592      final r-factor (free) = 0.3340          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1465 = 0.35 * 1.00 * 5.9762 + 1.00 * 0.0330                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1049 = 0.35 * 1.00 * 5.9244 + 1.00 * 0.0097                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.307)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    133.69  15.41    None  None   None       |
|    all(noH): 2823   0      0.00    133.69  15.41    None  None   None       |
|    Sol.    : 438    0      0.00    133.69  31.85    None  None   None       |
|    Mac.    : 2385   0      0.00    120.03  12.39    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  13.369: 1639   |   5:    66.843 -  80.212:   13        |
|      1:    13.369 -  26.737:  736   |   6:    80.212 -  93.580:    4        |
|      2:    26.737 -  40.106:  286   |   7:    93.580 - 106.949:    2        |
|      3:    40.106 -  53.474:  103   |   8:   106.949 - 120.317:    3        |
|      4:    53.474 -  66.843:   36   |   9:   120.317 - 133.686:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2603 r_free = 0.3340             target_work(ml) = 5.889         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       25 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2597 r_free = 0.3327             target_work(ml) = 5.888         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       21 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2597   r_free= 0.3327   ksol= 0.37   Bsol= 67.96   scale= 1.042   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.76,2.17,2.72,0.00,0.00,0.00); trace/3= 2.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.38 A                  |
| x-ray target function (ml) for work reflections: 5.887806                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2593   r_free= 0.3314   ksol= 0.34   Bsol= 47.35   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.92,1.31,1.80,0.00,0.00,0.00); trace/3= 1.34                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.39 A                  |
| x-ray target function (ml) for work reflections: 5.885714                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.808024              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.835  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.294335              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 134.139  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2593      final r-factor (work) = 0.2022          |
| start r-factor (free) = 0.3314      final r-factor (free) = 0.2637          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.2658 = 5.81 * 0.50 * 5.9228 + 1.00 * 0.0658                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.8626 = 5.81 * 0.50 * 5.7801 + 1.00 * 0.0772                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2022      final r-factor (work) = 0.1755          |
| start r-factor (free) = 0.2637      final r-factor (free) = 0.2414          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.4910 = 1.29 * 1.00 * 5.7801 + 1.00 * 0.0097                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.2446 = 1.29 * 1.00 * 5.5861 + 1.00 * 0.0142                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.307)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    133.67  16.15    None  None   None       |
|    all(noH): 2823   0      0.00    133.67  16.15    None  None   None       |
|    Sol.    : 438    0      2.51    133.67  42.93    None  None   None       |
|    Mac.    : 2385   0      0.00    120.88  11.23    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 -  13.367: 1800   |   5:    66.833 -  80.200:   47        |
|      1:    13.367 -  26.733:  524   |   6:    80.200 -  93.567:    4        |
|      2:    26.733 -  40.100:  194   |   7:    93.567 - 106.933:    2        |
|      3:    40.100 -  53.467:  140   |   8:   106.933 - 120.300:    2        |
|      4:    53.467 -  66.833:  108   |   9:   120.300 - 133.667:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1755 r_free = 0.2414             target_work(ml) = 5.542         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       21 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1752 r_free = 0.2410             target_work(ml) = 5.541         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1752   r_free= 0.2410   ksol= 0.34   Bsol= 47.35   scale= 1.040   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.92,1.31,1.80,0.00,0.00,0.00); trace/3= 1.34                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.541047                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8574 -  4.6582 0.99   1390  155 0.1282 0.1763      5.6806      5.8727|
|  2:  4.6582 -  3.7164 0.99   1334  147 0.1255 0.2030      5.8316      6.1843|
|  3:  3.7164 -  3.2523 0.99   1303  142 0.1664 0.2094      5.8893      6.1476|
|  4:  3.2523 -  2.9575 0.99   1305  153 0.1845 0.2557      5.8385      6.0037|
|  5:  2.9575 -  2.7469 0.99   1293  142 0.2080 0.2689      5.7123      5.9374|
|  6:  2.7469 -  2.5859 0.99   1283  138 0.1916 0.2572      5.5965      5.7437|
|  7:  2.5859 -  2.4570 0.99   1288  139 0.2005 0.2467      5.5572      5.7086|
|  8:  2.4570 -  2.3504 0.98   1262  148 0.1958 0.2847      5.5033      5.7818|
|  9:  2.3504 -  2.2603 0.98   1269  142 0.1891 0.2609       5.426      5.6129|
| 10:  2.2603 -  2.1825 1.00   1285  138 0.1836 0.2734      5.3792      5.5935|
| 11:  2.1825 -  2.1145 0.97   1251  140 0.1874 0.2729      5.3479      5.6485|
| 12:  2.1145 -  2.0542 0.98   1251  141 0.1827 0.2509      5.2824      5.5736|
| 13:  2.0542 -  2.0003 0.99   1288  141 0.1906 0.2548       5.203      5.4055|
| 14:  2.0003 -  1.9516 0.66    828   93 0.1835 0.2639      5.1366      5.3881|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8574 -  4.6582  1390   155  0.90  14.85   0.98     0.94      14893.50|
|  2:  4.6582 -  3.7164  1334   147  0.90  14.83   1.06     1.04      22051.60|
|  3:  3.7164 -  3.2523  1303   142  0.85  20.57   1.08     1.06      26598.45|
|  4:  3.2523 -  2.9575  1305   153  0.84  22.60   1.05     0.98      23809.35|
|  5:  2.9575 -  2.7469  1293   142  0.81  25.37   1.03     0.99      18858.13|
|  6:  2.7469 -  2.5859  1283   138  0.81  25.32   1.02     0.96      15951.05|
|  7:  2.5859 -  2.4570  1288   139  0.81  25.91   1.04     1.00      14734.38|
|  8:  2.4570 -  2.3504  1262   148  0.80  26.25   1.04     0.98      13509.89|
|  9:  2.3504 -  2.2603  1269   142  0.81  25.11   1.03     0.99      11675.91|
| 10:  2.2603 -  2.1825  1285   138  0.81  25.15   1.04     0.97      10435.34|
| 11:  2.1825 -  2.1145  1251   140  0.80  26.09   1.08     1.00      10206.35|
| 12:  2.1145 -  2.0542  1251   141  0.81  25.74   1.08     1.03       9432.42|
| 13:  2.0542 -  2.0003  1288   141  0.80  26.78   1.05     1.00       7914.49|
| 14:  2.0003 -  1.9516   828    93  0.81  25.62   1.04     0.96       6699.13|
|alpha:            min =        0.94 max =            1.06 mean =         0.99|
|beta:             min =     6699.13 max =        26598.45 mean =     15045.88|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           89.98 mean =        23.44|
|phase err.(test): min =        0.00 max =           89.41 mean =        22.11|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1750   r_free= 0.2397   ksol= 0.32   Bsol= 47.10   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.27,-0.38,0.65,-0.00,0.00,0.00); trace/3= -0.00                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.538260                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.86 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1750   r_free= 0.2397   ksol= 0.32   Bsol= 47.10   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.27,-0.38,0.65,-0.00,0.00,0.00); trace/3= -0.00                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.538260                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8574 -  4.6582 0.99   1390  155 0.1266 0.1703      5.6531      5.8455|
|  2:  4.6582 -  3.7164 0.99   1334  147 0.1269 0.2018      5.8275      6.1868|
|  3:  3.7164 -  3.2523 0.99   1303  142 0.1662 0.2094      5.8895      6.1458|
|  4:  3.2523 -  2.9575 0.99   1305  153 0.1847 0.2562      5.8392      6.0056|
|  5:  2.9575 -  2.7469 0.99   1293  142 0.2073 0.2668      5.7106      5.9345|
|  6:  2.7469 -  2.5859 0.99   1283  138 0.1912 0.2573      5.5951      5.7419|
|  7:  2.5859 -  2.4570 0.99   1288  139 0.2004 0.2462      5.5564      5.7088|
|  8:  2.4570 -  2.3504 0.98   1262  148 0.1958 0.2859      5.5031      5.7831|
|  9:  2.3504 -  2.2603 0.98   1269  142 0.1890 0.2605      5.4262      5.6113|
| 10:  2.2603 -  2.1825 1.00   1285  138 0.1834 0.2738      5.3786      5.5942|
| 11:  2.1825 -  2.1145 0.97   1251  140 0.1876 0.2737      5.3481      5.6515|
| 12:  2.1145 -  2.0542 0.98   1251  141 0.1828 0.2506      5.2829      5.5743|
| 13:  2.0542 -  2.0003 0.99   1288  141 0.1905 0.2552      5.2029      5.4054|
| 14:  2.0003 -  1.9516 0.66    828   93 0.1835 0.2627      5.1348      5.3858|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8574 -  4.6582  1390   155  0.90  14.29   0.97     0.94      13806.11|
|  2:  4.6582 -  3.7164  1334   147  0.91  14.54   1.05     1.03      21272.84|
|  3:  3.7164 -  3.2523  1303   142  0.85  20.60   1.07     1.04      26718.33|
|  4:  3.2523 -  2.9575  1305   153  0.84  22.60   1.03     0.97      23812.38|
|  5:  2.9575 -  2.7469  1293   142  0.81  25.26   1.01     0.96      18747.32|
|  6:  2.7469 -  2.5859  1283   138  0.81  25.22   0.99     0.94      15901.96|
|  7:  2.5859 -  2.4570  1288   139  0.81  25.86   1.01     0.97      14687.63|
|  8:  2.4570 -  2.3504  1262   148  0.80  26.28   1.00     0.95      13532.55|
|  9:  2.3504 -  2.2603  1269   142  0.81  25.11   1.00     0.96      11676.05|
| 10:  2.2603 -  2.1825  1285   138  0.81  25.14   1.00     0.93      10439.97|
| 11:  2.1825 -  2.1145  1251   140  0.80  26.09   1.03     0.96      10219.33|
| 12:  2.1145 -  2.0542  1251   141  0.81  25.77   1.04     0.99       9454.33|
| 13:  2.0542 -  2.0003  1288   141  0.80  26.77   1.01     0.96       7919.12|
| 14:  2.0003 -  1.9516   828    93  0.81  25.55   0.99     0.92       6662.64|
|alpha:            min =        0.92 max =            1.04 mean =         0.97|
|beta:             min =     6662.64 max =        26718.33 mean =     14898.26|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           89.98 mean =        23.36|
|phase err.(test): min =        0.00 max =           88.24 mean =        22.03|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.307)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.60    134.26  16.75    None  None   None       |
|    all(noH): 2823   0      0.60    134.26  16.75    None  None   None       |
|    Sol.    : 438    0      3.11    134.26  43.53    None  None   None       |
|    Mac.    : 2385   0      0.60    121.48  11.83    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:     0.598 -  13.965: 1800   |   5:    67.431 -  80.798:   47        |
|      1:    13.965 -  27.331:  524   |   6:    80.798 -  94.164:    4        |
|      2:    27.331 -  40.698:  194   |   7:    94.164 - 107.531:    2        |
|      3:    40.698 -  54.065:  140   |   8:   107.531 - 120.898:    2        |
|      4:    54.065 -  67.431:  108   |   9:   120.898 - 134.264:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 365         
Filter by distance & map next to the model:
   mapped sites are within: 0.637 - 5.202
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 361 from: 365
   mapped sites are within: 0.714 - 5.202

peak=    7.050 closest distance to " CG2 VAL A 296 " =    1.496
peak=    6.525 closest distance to " OD1 ASP A  27 " =    1.252
peak=    6.385 closest distance to " C   SER A  62 " =    1.087
peak=    6.174 closest distance to " O   HOH Z 381 " =    1.593
peak=    6.146 closest distance to " CB  VAL A 230 " =    1.414
peak=    5.805 closest distance to " O   HOH Z 415 " =    1.703
peak=    5.798 closest distance to " CD  ARG A 138 " =    1.340
peak=    5.638 closest distance to " O   HOH Z 390 " =    1.793
peak=    5.623 closest distance to " O   HOH Z  15 " =    1.521
peak=    5.621 closest distance to " C   ASN A 285 " =    1.013
peak=    5.565 closest distance to " NH2 ARG A  56 " =    2.443
peak=    5.531 closest distance to " O   HOH Z  61 " =    1.607
peak=    5.353 closest distance to " O   HOH Z 289 " =    1.766
peak=    5.266 closest distance to " O   HOH Z 223 " =    1.226
peak=    5.211 closest distance to " OD1 ASN A  60 " =    1.204
peak=    5.169 closest distance to " CG1AVAL A 121 " =    1.191
peak=    5.139 closest distance to " NZ BLYS A 290 " =    1.305
peak=    5.069 closest distance to " N   SER A  63 " =    0.817
peak=    5.068 closest distance to " O   HOH Z 130 " =    1.802
peak=    5.049 closest distance to " C   PRO A 198 " =    1.439
peak=    5.048 closest distance to " O   HOH Z 350 " =    1.687
peak=    4.998 closest distance to " O   HOH Z  97 " =    1.648
peak=    4.998 closest distance to " NE1 TRP A 266 " =    2.031
peak=    4.966 closest distance to " CG2 THR A 246 " =    1.063
peak=    4.930 closest distance to " O   HOH Z 137 " =    1.159
peak=    4.898 closest distance to " O   HOH Z 400 " =    1.121
peak=    4.890 closest distance to " O   HOH Z 279 " =    1.490
peak=    4.889 closest distance to " O   HOH Z 363 " =    1.402
peak=    4.829 closest distance to " O   HOH Z   9 " =    1.677
peak=    4.814 closest distance to " OD1 ASP A 286 " =    1.162
peak=    4.768 closest distance to " O   HOH Z 124 " =    1.839
peak=    4.717 closest distance to " O   HOH Z 117 " =    1.199
peak=    4.711 closest distance to " CG  LEU A   5 " =    1.594
peak=    4.685 closest distance to " O   HOH Z  53 " =    2.342
peak=    4.640 closest distance to " O   VAL A  72 " =    1.137
peak=    4.639 closest distance to " O   HOH Z 179 " =    0.950
peak=    4.636 closest distance to " N   ALA A 160 " =    1.056
peak=    4.605 closest distance to " N   ASN A 285 " =    0.852
peak=    4.605 closest distance to " N   TYR A  15 " =    1.215
peak=    4.595 closest distance to " O   HOH Z  45 " =    1.069
peak=    4.581 closest distance to " O   HOH Z 123 " =    1.971
peak=    4.572 closest distance to " O   HOH Z  54 " =    1.746
peak=    4.554 closest distance to " OD1 ASN A  45 " =    1.262
peak=    4.540 closest distance to " O   HOH Z 205 " =    1.382
peak=    4.536 closest distance to " O   HOH Z 291 " =    1.096
peak=    4.514 closest distance to " O   HOH Z 385 " =    1.922
peak=    4.514 closest distance to " OE1 GLN A  73 " =    2.039
peak=    4.511 closest distance to " O   HOH Z 429 " =    1.171
peak=    4.493 closest distance to " CD1AILE A 234 " =    0.905
peak=    4.460 closest distance to " NH2BARG A 145 " =    1.644
peak=    4.447 closest distance to " CG  LEU A 281 " =    1.223
peak=    4.443 closest distance to " C   ASN A 284 " =    0.878
peak=    4.424 closest distance to " O   HOH Z  69 " =    1.734
peak=    4.383 closest distance to " O   HOH Z 399 " =    1.097
peak=    4.378 closest distance to " O   HOH Z 375 " =    1.292
peak=    4.364 closest distance to " NH2 ARG A  36 " =    1.002
peak=    4.362 closest distance to " CA  ASN A 284 " =    1.145
peak=    4.355 closest distance to " O   HOH Z 250 " =    2.049
peak=    4.348 closest distance to " O   HOH Z  30 " =    1.927
peak=    4.329 closest distance to " O   HOH Z 389 " =    1.526
peak=    4.328 closest distance to " O   SER A 273 " =    0.961
peak=    4.326 closest distance to " O   HOH Z  92 " =    1.573
peak=    4.324 closest distance to " OD2 ASP A  27 " =    0.794
peak=    4.300 closest distance to " O   HOH Z 410 " =    1.257
peak=    4.285 closest distance to " O   HOH Z  65 " =    2.229
peak=    4.279 closest distance to " O   HOH Z 374 " =    1.183
peak=    4.273 closest distance to " CB  ARG A 275 " =    1.302
peak=    4.253 closest distance to " N   LEU A  25 " =    0.894
peak=    4.233 closest distance to " CB  ASN A  60 " =    1.076
peak=    4.212 closest distance to " O   HOH Z 138 " =    1.046
peak=    4.201 closest distance to " CE2 PHE A  16 " =    0.991
peak=    4.199 closest distance to " O   HOH Z 120 " =    1.074
peak=    4.196 closest distance to " O   HOH Z 427 " =    2.554
peak=    4.193 closest distance to " O   GLY A 111 " =    1.430
peak=    4.182 closest distance to " O   HOH Z 240 " =    1.812
peak=    4.177 closest distance to " O   HOH Z 225 " =    1.485
peak=    4.175 closest distance to " O   HOH Z 214 " =    1.413
peak=    4.160 closest distance to " O   HOH Z 194 " =    1.619
peak=    4.158 closest distance to " ND1 HIS A  81 " =    0.970
peak=    4.154 closest distance to " O   HOH Z 178 " =    1.365
peak=    4.152 closest distance to " O   HOH Z 428 " =    1.594
peak=    4.143 closest distance to " O   HOH Z 245 " =    1.317
peak=    4.141 closest distance to " CA  LEU A 282 " =    1.071
peak=    4.138 closest distance to " OD1 ASP A 107 " =    1.606
peak=    4.134 closest distance to " O   HOH Z 127 " =    1.204
peak=    4.120 closest distance to " N   GLY A 287 " =    1.077
peak=    4.118 closest distance to " O   HOH Z 366 " =    2.520
peak=    4.115 closest distance to " O   HOH Z  46 " =    1.408
peak=    4.096 closest distance to " O   HOH Z 388 " =    1.221
peak=    4.088 closest distance to " CE AMET A  47 " =    1.108
peak=    4.076 closest distance to " CB  ALA A  10 " =    1.092
peak=    4.069 closest distance to " CG2 THR A 279 " =    1.214
peak=    4.065 closest distance to " ND2 ASN A 285 " =    0.923
peak=    4.057 closest distance to " O   HOH Z  63 " =    1.975
peak=    4.045 closest distance to " OG  SER A 276 " =    0.916
peak=    4.040 closest distance to " O   HOH Z  28 " =    2.408
peak=    4.032 closest distance to " CD1 LEU A   5 " =    1.520
peak=    4.018 closest distance to " O   GLU A  37 " =    0.889
peak=    4.012 closest distance to " N   ALA A 100 " =    0.862
peak=    4.008 closest distance to " NH2 ARG A 269 " =    0.842
peak=    4.007 closest distance to " N   LYS A 119 " =    0.866
peak=    3.996 closest distance to " O   HOH Z 428 " =    1.363
peak=    3.988 closest distance to " CB  VAL A 202 " =    1.650
peak=    3.986 closest distance to " O   GLU A   2 " =    0.866
peak=    3.986 closest distance to " O   HOH Z 278 " =    2.012
peak=    3.962 closest distance to " CG2 VAL A 232 " =    1.079
peak=    3.921 closest distance to " O   HOH Z 334 " =    1.483
peak=    3.914 closest distance to " O   ASN A  39 " =    1.276
peak=    3.907 closest distance to " CB  ARG A  36 " =    0.985
peak=    3.904 closest distance to " O   HOH Z 416 " =    1.544
peak=    3.888 closest distance to " CD  ARG A 138 " =    1.202
peak=    3.875 closest distance to " OE1 GLN A  58 " =    5.202
peak=    3.858 closest distance to " OG ASER A 134 " =    1.212
peak=    3.854 closest distance to " OE1 GLU A   2 " =    1.930
peak=    3.838 closest distance to " O   HOH Z 359 " =    1.902
peak=    3.829 closest distance to " OD2 ASP A 270 " =    1.216
peak=    3.824 closest distance to " O   HOH Z 149 " =    2.276
peak=    3.824 closest distance to " NE2 GLN A  11 " =    1.352
peak=    3.821 closest distance to " O   HOH Z 431 " =    1.137
peak=    3.820 closest distance to " O   HOH Z 371 " =    2.003
peak=    3.816 closest distance to " O   HOH Z 112 " =    1.185
peak=    3.813 closest distance to " O   HOH Z  72 " =    0.923
peak=    3.813 closest distance to " CD  PRO A 243 " =    1.195
peak=    3.805 closest distance to " CB  TRP A 123 " =    1.063
peak=    3.803 closest distance to " N   SER A  26 " =    0.889
peak=    3.800 closest distance to " O   HOH Z 139 " =    2.038
peak=    3.799 closest distance to " CG BARG A 145 " =    0.914
peak=    3.798 closest distance to " O   HOH Z 226 " =    1.127
peak=    3.790 closest distance to " CB  SER A 210 " =    0.902
peak=    3.780 closest distance to " O   ARG A  36 " =    0.927
peak=    3.768 closest distance to " O   HOH Z 272 " =    1.917
peak=    3.763 closest distance to " O   HOH Z 427 " =    1.405
peak=    3.762 closest distance to " O   HOH Z  59 " =    1.429
peak=    3.761 closest distance to " CD2 LEU A 228 " =    1.266
peak=    3.761 closest distance to " O   HOH Z 411 " =    3.788
peak=    3.760 closest distance to " O   HOH Z 262 " =    1.289
peak=    3.753 closest distance to " CD1 TYR A  68 " =    1.357
peak=    3.746 closest distance to " O   HOH Z 358 " =    1.504
peak=    3.737 closest distance to " O   HOH Z 199 " =    1.269
peak=    3.731 closest distance to " O   HOH Z 215 " =    1.651
peak=    3.720 closest distance to " O   ALA A 165 " =    1.251
peak=    3.719 closest distance to " O   HOH Z 363 " =    2.422
peak=    3.717 closest distance to " O   HOH Z 269 " =    1.385
peak=    3.716 closest distance to " O   SER A 164 " =    1.593
peak=    3.703 closest distance to " OG  SER A  62 " =    3.264
peak=    3.691 closest distance to " O   HOH Z 108 " =    1.719
peak=    3.688 closest distance to " CG  ARG A 138 " =    0.787
peak=    3.681 closest distance to " CB  ASP A 298 " =    1.038
peak=    3.677 closest distance to " O   HOH Z 222 " =    2.293
peak=    3.670 closest distance to " O   HOH Z   7 " =    1.948
peak=    3.668 closest distance to " O   HOH Z  97 " =    2.059
peak=    3.668 closest distance to " O   ASP A 286 " =    2.261
peak=    3.664 closest distance to " O   HOH Z 172 " =    1.554
peak=    3.660 closest distance to " N   ARG A 275 " =    0.806
peak=    3.647 closest distance to " O   HOH Z 161 " =    0.954
peak=    3.645 closest distance to " O   HOH Z 331 " =    1.689
peak=    3.639 closest distance to " OD1 ASN A 285 " =    1.032
peak=    3.635 closest distance to " O   HOH Z 417 " =    1.422
peak=    3.630 closest distance to " O   HOH Z 233 " =    1.512
peak=    3.625 closest distance to " O   HOH Z 258 " =    1.360
peak=    3.624 closest distance to " CG2 THR A 294 " =    1.285
peak=    3.622 closest distance to " ND2 ASN A 284 " =    0.927
peak=    3.620 closest distance to " CG1 ILE A 263 " =    1.141
peak=    3.615 closest distance to " CA  GLY A  80 " =    0.964
peak=    3.607 closest distance to " N   PHE A  59 " =    0.798
peak=    3.602 closest distance to " CB  GLN A 223 " =    1.926
peak=    3.601 closest distance to " N   ALA A 154 " =    0.714
peak=    3.599 closest distance to " CB  LYS A 290 " =    1.290
peak=    3.592 closest distance to " CB  ASN A 187 " =    1.151
peak=    3.589 closest distance to " CG1 VAL A 153 " =    1.036
peak=    3.588 closest distance to " NH1 ARG A 138 " =    0.964
peak=    3.587 closest distance to " O   HOH Z 143 " =    1.982
peak=    3.586 closest distance to " N   TYR A  15 " =    1.035
peak=    3.574 closest distance to " O   HOH Z 384 " =    2.023
peak=    3.571 closest distance to " CZ  PHE A  16 " =    1.023
peak=    3.564 closest distance to " O   HOH Z 316 " =    1.255
peak=    3.561 closest distance to " OG1 THR A 246 " =    1.240
peak=    3.550 closest distance to " CD2 TRP A 179 " =    2.379
peak=    3.549 closest distance to " CG2 ILE A  20 " =    1.249
peak=    3.546 closest distance to " CB  ASN A 142 " =    1.257
peak=    3.545 closest distance to " O   HOH Z 403 " =    2.044
peak=    3.540 closest distance to " O   HOH Z 186 " =    1.316
peak=    3.536 closest distance to " O   HOH Z  89 " =    1.658
peak=    3.535 closest distance to " O   HOH Z 366 " =    2.864
peak=    3.531 closest distance to " O   HOH Z 132 " =    1.512
peak=    3.520 closest distance to " CB  GLN A  73 " =    1.061
peak=    3.514 closest distance to " O   HOH Z 193 " =    1.396
peak=    3.513 closest distance to " CG1 VAL A 265 " =    0.914
peak=    3.513 closest distance to " O   HOH Z 234 " =    2.002
peak=    3.507 closest distance to " NH1 ARG A 219 " =    1.021
peak=    3.506 closest distance to " CE2 PHE A 283 " =    0.836
peak=    3.505 closest distance to " CG2 ILE A 120 " =    1.184
peak=    3.504 closest distance to " O   HOH Z 425 " =    2.259
peak=    3.496 closest distance to " O   HOH Z 158 " =    2.133
peak=    3.494 closest distance to " CG  GLN A  11 " =    1.976
peak=    3.492 closest distance to " O   HOH Z 328 " =    1.649
peak=    3.489 closest distance to " O   ALA A 242 " =    0.990
peak=    3.486 closest distance to " CG  ARG A  66 " =    2.361
peak=    3.485 closest distance to " O   HOH Z 347 " =    1.083
peak=    3.484 closest distance to " O   HOH Z 426 " =    1.302
peak=    3.480 closest distance to " CB  MET A  47 " =    1.584
peak=    3.478 closest distance to " CG  PRO A 213 " =    1.189
peak=    3.474 closest distance to " CE1 PHE A  16 " =    1.048
peak=    3.469 closest distance to " CB  LEU A  83 " =    0.987
peak=    3.467 closest distance to " O   LYS A 289 " =    2.211
peak=    3.465 closest distance to " SD  MET A  93 " =    1.517
peak=    3.463 closest distance to " O   HOH Z  51 " =    1.711
peak=    3.462 closest distance to " CG2 ILE A 234 " =    0.935
peak=    3.459 closest distance to " NH2AARG A 145 " =    2.079
peak=    3.459 closest distance to " CE AMET A  47 " =    1.051
peak=    3.458 closest distance to " O   HOH Z 261 " =    2.697
peak=    3.454 closest distance to " O   HOH Z 143 " =    2.028
peak=    3.451 closest distance to " CB  GLN A  11 " =    1.455
peak=    3.450 closest distance to " CG2 THR A 246 " =    1.959
peak=    3.450 closest distance to " CZ3 TRP A  70 " =    1.037
peak=    3.448 closest distance to " O   HOH Z 222 " =    1.611
peak=    3.445 closest distance to " N   GLN A  73 " =    1.517
peak=    3.440 closest distance to " O   HOH Z 247 " =    1.537
peak=    3.439 closest distance to " O   HOH Z 189 " =    2.321
peak=    3.430 closest distance to " CB  ASP A  27 " =    0.948
peak=    3.424 closest distance to " O   HOH Z 199 " =    1.739
peak=    3.423 closest distance to " CG  ASP A 238 " =    0.744
peak=    3.421 closest distance to " CE2 TRP A  70 " =    1.779
peak=    3.420 closest distance to " OG BSER A  12 " =    1.033
peak=    3.416 closest distance to " O  BHOH Z  74 " =    1.209
peak=    3.415 closest distance to " CB  ALA A 291 " =    1.412
peak=    3.413 closest distance to " CG  LYS A 193 " =    1.874
peak=    3.410 closest distance to " C   ALA A 180 " =    1.155
peak=    3.409 closest distance to " O   HOH Z 209 " =    1.212
peak=    3.407 closest distance to " O   HOH Z 364 " =    1.748
peak=    3.406 closest distance to " O   GLY A 302 " =    2.105
peak=    3.406 closest distance to " NH2AARG A 145 " =    2.205
peak=    3.406 closest distance to " O   HOH Z 326 " =    1.505
peak=    3.397 closest distance to " CB  ARG A  79 " =    1.218
peak=    3.392 closest distance to " CG  LYS A 119 " =    1.003
peak=    3.390 closest distance to " N   ALA A  64 " =    0.757
peak=    3.389 closest distance to " O   HOH Z 402 " =    1.412
peak=    3.387 closest distance to " C   SER A  62 " =    0.811
peak=    3.382 closest distance to " N   GLY A 302 " =    0.860
peak=    3.382 closest distance to " O   HOH Z  43 " =    1.255
peak=    3.381 closest distance to " CB  GLN A 122 " =    1.027
peak=    3.381 closest distance to " O   HOH Z 111 " =    2.129
peak=    3.378 closest distance to " NZ  LYS A 289 " =    1.062
peak=    3.370 closest distance to " O   HOH Z 114 " =    2.190
peak=    3.369 closest distance to " O   HOH Z 244 " =    1.302
peak=    3.369 closest distance to " C   THR A  18 " =    1.192
peak=    3.364 closest distance to " O   HOH Z 316 " =    2.805
peak=    3.361 closest distance to " CG2 VAL A 202 " =    0.833
peak=    3.361 closest distance to " CB  TRP A 266 " =    1.000
peak=    3.360 closest distance to " N   ASP A 286 " =    0.922
peak=    3.359 closest distance to " O   HOH Z 392 " =    1.366
peak=    3.358 closest distance to " O   HOH Z  27 " =    1.065
peak=    3.357 closest distance to " CG2AVAL A  72 " =    0.779
peak=    3.356 closest distance to " O   HOH Z  57 " =    1.124
peak=    3.356 closest distance to " CA  ALA A   1 " =    1.374
peak=    3.353 closest distance to " CB  ASN A  39 " =    0.773
peak=    3.350 closest distance to " O   HOH Z 124 " =    1.774
peak=    3.347 closest distance to " N   GLU A   2 " =    1.602
peak=    3.347 closest distance to " CA  PHE A 130 " =    1.250
peak=    3.344 closest distance to " OD1 ASP A 298 " =    2.486
peak=    3.341 closest distance to " OD1 ASN A 170 " =    1.556
peak=    3.329 closest distance to " CG  LYS A 166 " =    1.414
peak=    3.328 closest distance to " N   ASN A  60 " =    1.119
peak=    3.328 closest distance to " C   ALA A 244 " =    1.155
peak=    3.326 closest distance to " CB  ILE A 234 " =    0.799
peak=    3.326 closest distance to " O   HOH Z 112 " =    2.132
peak=    3.322 closest distance to " N   GLY A 203 " =    2.351
peak=    3.318 closest distance to " ND2 ASN A  74 " =    0.935
peak=    3.318 closest distance to " O   GLY A 302 " =    1.612
peak=    3.317 closest distance to " NE2 GLN A  73 " =    1.959
peak=    3.316 closest distance to " O   HOH Z 139 " =    1.879
peak=    3.316 closest distance to " O   HOH Z 166 " =    1.300
peak=    3.313 closest distance to " O   HOH Z 344 " =    1.395
peak=    3.308 closest distance to " N   LYS A  76 " =    1.397
peak=    3.300 closest distance to " O   HOH Z  91 " =    1.193
peak=    3.294 closest distance to " CB  SER A  12 " =    1.625
peak=    3.290 closest distance to " CB  TRP A 179 " =    1.393
peak=    3.289 closest distance to " C   GLN A  73 " =    1.030
peak=    3.284 closest distance to " O   HOH Z 151 " =    1.862
peak=    3.283 closest distance to " CB  PRO A  54 " =    1.117
peak=    3.276 closest distance to " N   VAL A  72 " =    0.890
peak=    3.274 closest distance to " N   ASN A 142 " =    1.202
peak=    3.274 closest distance to " O   HOH Z   6 " =    1.808
peak=    3.270 closest distance to " CB  ARG A 219 " =    0.807
peak=    3.266 closest distance to " O   HOH Z 215 " =    2.142
peak=    3.260 closest distance to " O   HOH Z  65 " =    1.033
peak=    3.259 closest distance to " CA  TYR A  30 " =    1.041
peak=    3.258 closest distance to " CB  ALA A 256 " =    1.021
peak=    3.253 closest distance to " NE BARG A 275 " =    1.263
peak=    3.253 closest distance to " CG  GLN A 205 " =    1.161
peak=    3.249 closest distance to " CG  LEU A 282 " =    1.132
peak=    3.242 closest distance to " CA  ASN A 173 " =    0.830
peak=    3.241 closest distance to " OG BSER A 164 " =    3.145
peak=    3.239 closest distance to " N   GLY A 111 " =    1.215
peak=    3.236 closest distance to " CB  PHE A 130 " =    1.422
peak=    3.233 closest distance to " N   ARG A  66 " =    0.836
peak=    3.232 closest distance to " CG  GLN A  77 " =    2.064
peak=    3.231 closest distance to " NH1AARG A 145 " =    1.146
peak=    3.227 closest distance to " CB  ASP A 132 " =    3.644
peak=    3.223 closest distance to " O   HOH Z 182 " =    1.165
peak=    3.221 closest distance to " CE  MET A 188 " =    0.862
peak=    3.216 closest distance to " OG  SER A  95 " =    1.941
peak=    3.214 closest distance to " O   HOH Z 236 " =    1.948
peak=    3.213 closest distance to " O   ALA A 244 " =    0.883
peak=    3.212 closest distance to " O   HOH Z 417 " =    1.795
peak=    3.212 closest distance to " CB  ARG A 138 " =    0.851
peak=    3.212 closest distance to " CE  LYS A 117 " =    1.720
peak=    3.205 closest distance to " O   HOH Z  91 " =    2.543
peak=    3.202 closest distance to " CB  ALA A  21 " =    1.165
peak=    3.200 closest distance to " CB  SER A   3 " =    1.346
peak=    3.198 closest distance to " CG1 ILE A 234 " =    0.969
peak=    3.192 closest distance to " CG2 THR A 279 " =    1.968
peak=    3.184 closest distance to " N   THR A  42 " =    1.111
peak=    3.183 closest distance to " NH2 ARG A  66 " =    1.752
peak=    3.182 closest distance to " OG ASER A 134 " =    1.428
peak=    3.182 closest distance to " CA  TRP A  92 " =    1.347
peak=    3.179 closest distance to " CB  SER A  26 " =    1.046
peak=    3.178 closest distance to " O   HOH Z 366 " =    1.883
peak=    3.175 closest distance to " CA  GLY A 196 " =    1.144
peak=    3.174 closest distance to " CB  ALA A 137 " =    0.885
peak=    3.171 closest distance to " O   HOH Z  63 " =    2.031
peak=    3.170 closest distance to " O   HOH Z 422 " =    2.555
peak=    3.168 closest distance to " O   PHE A  61 " =    0.970
peak=    3.160 closest distance to " CB  SER A 216 " =    1.133
peak=    3.155 closest distance to " O   HOH Z  81 " =    1.974
peak=    3.153 closest distance to " CE  LYS A  48 " =    1.086
peak=    3.151 closest distance to " CB  PHE A  61 " =    1.507
peak=    3.150 closest distance to " CB  LYS A 290 " =    0.925
peak=    3.150 closest distance to " NH2BARG A 190 " =    1.356
peak=    3.147 closest distance to " O   HOH Z  32 " =    2.004
peak=    3.140 closest distance to " CB  ALA A 244 " =    1.113
peak=    3.138 closest distance to " O   HOH Z 117 " =    2.211
peak=    3.136 closest distance to " CA  GLY A 136 " =    1.126
peak=    3.136 closest distance to " CZ  PHE A  59 " =    0.764
peak=    3.131 closest distance to " OD1 ASN A  69 " =    0.791
peak=    3.127 closest distance to " CB  LYS A 290 " =    1.413
peak=    3.126 closest distance to " CG1BVAL A 121 " =    2.009
peak=    3.125 closest distance to " O   HOH Z 257 " =    2.011
peak=    3.122 closest distance to " N   GLN A  89 " =    0.812
peak=    3.121 closest distance to " OD1 ASN A  45 " =    2.969
peak=    3.119 closest distance to " CG  LEU A 297 " =    1.061
peak=    3.117 closest distance to " O   HOH Z  80 " =    3.240
peak=    3.116 closest distance to " CE2 TRP A  85 " =    1.307
peak=    3.115 closest distance to " O   HOH Z 108 " =    1.974
peak=    3.109 closest distance to " O   HOH Z 344 " =    2.779
peak=    3.105 closest distance to " N   TYR A  68 " =    0.963
peak=    3.104 closest distance to " O   GLY A 147 " =    1.154
peak=    3.104 closest distance to " CB  ALA A   8 " =    0.899
peak=    3.097 closest distance to " O   HOH Z 361 " =    1.453
peak=    3.093 closest distance to " CB  ASP A 124 " =    0.968
peak=    3.091 closest distance to " O   HOH Z 334 " =    1.902
peak=    3.088 closest distance to " O   VAL A 126 " =    2.318
peak=    3.088 closest distance to " OG  SER A 271 " =    1.490
peak=    3.086 closest distance to " N   THR A  18 " =    0.856
peak=    3.083 closest distance to " O   HOH Z 278 " =    1.783
peak=    3.078 closest distance to " N   ASP A 162 " =    0.946
peak=    3.076 closest distance to " O   HOH Z 380 " =    3.376
peak=    3.064 closest distance to " C   TRP A 177 " =    1.498
peak=    3.063 closest distance to " O   HOH Z  62 " =    2.430
peak=    3.036 closest distance to " O   PHE A  38 " =    2.103
peak=    3.030 closest distance to " CE1 TYR A  68 " =    1.174

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 218         
Filter by distance & map next to the model:
   mapped sites are within: 0.678 - 5.217
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 217 from: 218
   mapped sites are within: 0.716 - 5.217

peak=   -4.910 closest distance to " O   SER A  62 " =    0.939
peak=   -4.898 closest distance to " N   ALA A  64 " =    1.071
peak=   -4.890 closest distance to " CE2 PHE A 218 " =    2.585
peak=   -4.719 closest distance to " CD  ARG A 138 " =    1.011
peak=   -4.545 closest distance to " O   PRO A 198 " =    1.173
peak=   -4.435 closest distance to " O   HOH Z  86 " =    0.864
peak=   -4.343 closest distance to " O   PHE A  61 " =    0.958
peak=   -4.336 closest distance to " OG  SER A 271 " =    1.082
peak=   -4.333 closest distance to " C   ASN A 285 " =    0.986
peak=   -4.323 closest distance to " CD1 LEU A  96 " =    2.108
peak=   -4.243 closest distance to " O   LYS A  76 " =    0.810
peak=   -4.139 closest distance to " CB  ASN A 285 " =    1.880
peak=   -4.101 closest distance to " O   HOH Z 117 " =    1.134
peak=   -4.088 closest distance to " CG AARG A 145 " =    0.775
peak=   -4.076 closest distance to " N   ASN A  60 " =    0.996
peak=   -4.075 closest distance to " CG  ASN A  60 " =    1.269
peak=   -4.071 closest distance to " O   SER A 135 " =    1.631
peak=   -4.063 closest distance to " ND2 ASN A 285 " =    1.061
peak=   -4.020 closest distance to " O   TRP A 266 " =    1.191
peak=   -4.020 closest distance to " O   HOH Z  88 " =    1.300
peak=   -4.000 closest distance to " O   HOH Z  52 " =    1.318
peak=   -3.972 closest distance to " O   GLN A  11 " =    1.624
peak=   -3.962 closest distance to " CD2 LEU A   5 " =    0.928
peak=   -3.899 closest distance to " SG  CYS A 254 " =    3.102
peak=   -3.876 closest distance to " O   HOH Z 264 " =    1.022
peak=   -3.858 closest distance to " OG ASER A 134 " =    0.965
peak=   -3.846 closest distance to " OE2 GLU A  44 " =    0.918
peak=   -3.826 closest distance to " O   SER A  22 " =    1.107
peak=   -3.819 closest distance to " OE1 GLU A  44 " =    1.388
peak=   -3.796 closest distance to " CG2 VAL A  78 " =    2.724
peak=   -3.769 closest distance to " SD  MET A 113 " =    0.955
peak=   -3.753 closest distance to " O   HOH Z  75 " =    1.306
peak=   -3.733 closest distance to " CB  TRP A 274 " =    2.749
peak=   -3.727 closest distance to " C   ASN A 285 " =    1.123
peak=   -3.725 closest distance to " CA  SER A  63 " =    1.155
peak=   -3.692 closest distance to " CB  SER A 276 " =    1.329
peak=   -3.690 closest distance to " O   HOH Z 385 " =    0.741
peak=   -3.689 closest distance to " O   THR A 178 " =    1.201
peak=   -3.673 closest distance to " CE1 PHE A  16 " =    1.660
peak=   -3.656 closest distance to " CE BMET A  47 " =    1.725
peak=   -3.650 closest distance to " CG  PRO A 213 " =    2.210
peak=   -3.650 closest distance to " O   HOH Z 257 " =    1.023
peak=   -3.640 closest distance to " O   ARG A  36 " =    0.883
peak=   -3.606 closest distance to " O   ASP A 191 " =    1.978
peak=   -3.606 closest distance to " O   HOH Z 359 " =    2.216
peak=   -3.586 closest distance to " O   HOH Z 386 " =    2.070
peak=   -3.583 closest distance to " O   ALA A  10 " =    1.852
peak=   -3.577 closest distance to " OE1 GLU A 277 " =    2.205
peak=   -3.577 closest distance to " O   HOH Z 359 " =    2.230
peak=   -3.576 closest distance to " O   HOH Z 411 " =    2.561
peak=   -3.562 closest distance to " O   HOH Z 411 " =    4.729
peak=   -3.560 closest distance to " O   LEU A 167 " =    1.910
peak=   -3.552 closest distance to " O   HOH Z 428 " =    1.459
peak=   -3.540 closest distance to " CE2 PHE A  59 " =    1.903
peak=   -3.536 closest distance to " O   GLU A 152 " =    1.807
peak=   -3.534 closest distance to " O   HOH Z 219 " =    2.042
peak=   -3.531 closest distance to " O   HOH Z 245 " =    1.123
peak=   -3.526 closest distance to " OG  SER A  97 " =    2.390
peak=   -3.524 closest distance to " CG1BVAL A  72 " =    4.373
peak=   -3.510 closest distance to " CG BLYS A 290 " =    0.837
peak=   -3.510 closest distance to " O   HOH Z   1 " =    3.244
peak=   -3.506 closest distance to " O   HOH Z 336 " =    4.774
peak=   -3.502 closest distance to " CA  VAL A 296 " =    1.296
peak=   -3.484 closest distance to " CB  ALA A   9 " =    2.631
peak=   -3.477 closest distance to " N   THR A 220 " =    1.598
peak=   -3.475 closest distance to " O   HOH Z 210 " =    1.886
peak=   -3.473 closest distance to " N   HIS A 115 " =    1.677
peak=   -3.472 closest distance to " O   HOH Z 186 " =    1.801
peak=   -3.464 closest distance to " O   ILE A  49 " =    1.537
peak=   -3.460 closest distance to " O   HOH Z 345 " =    2.069
peak=   -3.460 closest distance to " OD2 ASP A  27 " =    1.361
peak=   -3.459 closest distance to " O   HOH Z 179 " =    2.173
peak=   -3.457 closest distance to " O   ASN A 301 " =    1.118
peak=   -3.456 closest distance to " CD2 TRP A 150 " =    1.296
peak=   -3.456 closest distance to " SD  MET A 105 " =    2.075
peak=   -3.456 closest distance to " ND2 ASN A 173 " =    1.591
peak=   -3.451 closest distance to " N   ARG A 275 " =    0.738
peak=   -3.451 closest distance to " CG2 THR A 178 " =    2.266
peak=   -3.448 closest distance to " O   HOH Z  56 " =    0.726
peak=   -3.440 closest distance to " O   HOH Z 392 " =    1.060
peak=   -3.438 closest distance to " CG2 ILE A 120 " =    1.264
peak=   -3.437 closest distance to " NE1 TRP A  70 " =    1.333
peak=   -3.437 closest distance to " O   LYS A 119 " =    0.720
peak=   -3.425 closest distance to " CD2 PHE A 283 " =    1.060
peak=   -3.417 closest distance to " O   HOH Z  12 " =    1.023
peak=   -3.415 closest distance to " O   ASN A 127 " =    1.992
peak=   -3.413 closest distance to " CE2 TYR A  30 " =    2.721
peak=   -3.410 closest distance to " O   HOH Z 420 " =    3.919
peak=   -3.408 closest distance to " CB  ASN A 284 " =    1.181
peak=   -3.407 closest distance to " O   HOH Z 362 " =    3.935
peak=   -3.402 closest distance to " N   GLN A 122 " =    1.404
peak=   -3.401 closest distance to " SG  CYS A 168 " =    1.348
peak=   -3.401 closest distance to " NH2AARG A 275 " =    5.217
peak=   -3.400 closest distance to " CG  TRP A 266 " =    1.216
peak=   -3.399 closest distance to " CD2 TYR A 293 " =    2.133
peak=   -3.396 closest distance to " O   HOH Z 153 " =    1.573
peak=   -3.393 closest distance to " CE1 HIS A 115 " =    1.275
peak=   -3.393 closest distance to " O   HOH Z  24 " =    1.060
peak=   -3.392 closest distance to " CG2AVAL A  41 " =    2.774
peak=   -3.389 closest distance to " C   ASN A 284 " =    1.007
peak=   -3.387 closest distance to " CG2 VAL A 296 " =    1.797
peak=   -3.386 closest distance to " CG  GLN A  73 " =    1.054
peak=   -3.381 closest distance to " O   HOH Z 163 " =    1.602
peak=   -3.381 closest distance to " CG  PRO A 243 " =    1.825
peak=   -3.380 closest distance to " O   HOH Z 131 " =    3.871
peak=   -3.378 closest distance to " O   HOH Z 263 " =    5.092
peak=   -3.375 closest distance to " OG ASER A  12 " =    2.049
peak=   -3.374 closest distance to " O   HOH Z 352 " =    0.964
peak=   -3.372 closest distance to " CB  LEU A 297 " =    1.252
peak=   -3.367 closest distance to " OE2 GLU A  46 " =    1.010
peak=   -3.367 closest distance to " ND2 ASN A 249 " =    1.860
peak=   -3.367 closest distance to " O   HOH Z 137 " =    0.849
peak=   -3.364 closest distance to " O   HOH Z 138 " =    1.139
peak=   -3.361 closest distance to " CE1 PHE A  38 " =    2.388
peak=   -3.358 closest distance to " O   PRO A 280 " =    1.655
peak=   -3.355 closest distance to " O   HOH Z 426 " =    2.229
peak=   -3.353 closest distance to " OD2 ASP A 253 " =    0.832
peak=   -3.352 closest distance to " O   HOH Z  68 " =    1.272
peak=   -3.350 closest distance to " NE2 GLN A  58 " =    3.605
peak=   -3.349 closest distance to " O   HOH Z 426 " =    1.717
peak=   -3.349 closest distance to " O   ALA A   8 " =    2.191
peak=   -3.341 closest distance to " CD  GLN A 194 " =    1.204
peak=   -3.341 closest distance to " O   ALA A  51 " =    1.478
peak=   -3.340 closest distance to " O   HOH Z 368 " =    1.691
peak=   -3.339 closest distance to " CG  GLN A  88 " =    0.986
peak=   -3.337 closest distance to " O   ALA A 165 " =    1.150
peak=   -3.334 closest distance to " OG1 THR A 178 " =    1.004
peak=   -3.333 closest distance to " CD1 ILE A  33 " =    1.864
peak=   -3.329 closest distance to " CA  GLY A  23 " =    2.423
peak=   -3.326 closest distance to " O   HOH Z 313 " =    1.059
peak=   -3.325 closest distance to " CD2 PHE A  61 " =    0.785
peak=   -3.325 closest distance to " O   THR A   4 " =    1.445
peak=   -3.319 closest distance to " CD1 LEU A 255 " =    2.414
peak=   -3.315 closest distance to " O   ASP A 286 " =    1.168
peak=   -3.314 closest distance to " CA  GLY A  98 " =    2.184
peak=   -3.314 closest distance to " CB  ALA A 154 " =    2.670
peak=   -3.310 closest distance to " CG2 THR A  29 " =    2.194
peak=   -3.305 closest distance to " OD1 ASP A  27 " =    0.951
peak=   -3.304 closest distance to " O   LYS A 119 " =    0.868
peak=   -3.302 closest distance to " C   ASP A 124 " =    2.034
peak=   -3.300 closest distance to " NH1 ARG A  66 " =    2.128
peak=   -3.295 closest distance to " CA  GLY A  80 " =    1.490
peak=   -3.293 closest distance to " O   ASP A  65 " =    1.213
peak=   -3.289 closest distance to " N   ARG A 156 " =    0.932
peak=   -3.286 closest distance to " O   HOH Z 337 " =    1.921
peak=   -3.282 closest distance to " O   HOH Z 219 " =    2.861
peak=   -3.282 closest distance to " O   VAL A  72 " =    0.883
peak=   -3.281 closest distance to " O   VAL A 189 " =    2.292
peak=   -3.278 closest distance to " C   ASP A 124 " =    1.066
peak=   -3.273 closest distance to " CG2 VAL A 296 " =    0.959
peak=   -3.266 closest distance to " CG2 VAL A 230 " =    0.957
peak=   -3.265 closest distance to " CA  GLY A 133 " =    1.776
peak=   -3.260 closest distance to " O   GLY A  80 " =    2.532
peak=   -3.248 closest distance to " CD  GLN A 122 " =    1.456
peak=   -3.245 closest distance to " O   HOH Z 203 " =    1.257
peak=   -3.242 closest distance to " N   SER A 210 " =    1.123
peak=   -3.241 closest distance to " O   HOH Z 429 " =    1.890
peak=   -3.240 closest distance to " CD  PRO A 213 " =    2.414
peak=   -3.240 closest distance to " OE1 GLN A 183 " =    1.335
peak=   -3.237 closest distance to " CB  PHE A 283 " =    2.275
peak=   -3.236 closest distance to " CD1 LEU A   5 " =    0.926
peak=   -3.232 closest distance to " ND2 ASN A  60 " =    1.473
peak=   -3.229 closest distance to " O   HOH Z 208 " =    1.312
peak=   -3.228 closest distance to " OG  SER A 245 " =    1.989
peak=   -3.222 closest distance to " N   LYS A 119 " =    0.838
peak=   -3.221 closest distance to " N   GLN A  58 " =    1.019
peak=   -3.220 closest distance to " SG  CYS A 260 " =    1.703
peak=   -3.220 closest distance to " CG2 VAL A 232 " =    1.524
peak=   -3.218 closest distance to " CA  ALA A 244 " =    1.348
peak=   -3.216 closest distance to " CA  LEU A 143 " =    1.267
peak=   -3.215 closest distance to " O   LYS A 181 " =    0.806
peak=   -3.215 closest distance to " N   LYS A 289 " =    1.089
peak=   -3.215 closest distance to " O   HOH Z  73 " =    2.039
peak=   -3.213 closest distance to " CD1 LEU A   5 " =    2.228
peak=   -3.209 closest distance to " N   GLN A  55 " =    1.148
peak=   -3.207 closest distance to " N   GLN A  11 " =    1.030
peak=   -3.205 closest distance to " O   HOH Z 258 " =    4.624
peak=   -3.204 closest distance to " CD2 LEU A 297 " =    1.183
peak=   -3.195 closest distance to " CE  MET A 185 " =    2.632
peak=   -3.189 closest distance to " O   HOH Z 395 " =    2.118
peak=   -3.189 closest distance to " O   HOH Z  58 " =    1.198
peak=   -3.189 closest distance to " N   ASN A 127 " =    1.309
peak=   -3.186 closest distance to " CG  PRO A 163 " =    2.443
peak=   -3.184 closest distance to " OE1 GLN A 223 " =    2.379
peak=   -3.179 closest distance to " O   LYS A  76 " =    1.410
peak=   -3.175 closest distance to " O   GLN A  88 " =    2.302
peak=   -3.174 closest distance to " O   HOH Z  82 " =    1.511
peak=   -3.173 closest distance to " O   HOH Z 236 " =    2.356
peak=   -3.172 closest distance to " O   HOH Z 171 " =    2.907
peak=   -3.169 closest distance to " OG  SER A   3 " =    0.759
peak=   -3.168 closest distance to " C   SER A 288 " =    0.830
peak=   -3.162 closest distance to " O   HOH Z  30 " =    1.039
peak=   -3.161 closest distance to " O   HOH Z 392 " =    2.918
peak=   -3.160 closest distance to " CB  ARG A  36 " =    1.085
peak=   -3.152 closest distance to " N   THR A  42 " =    0.884
peak=   -3.152 closest distance to " C   SER A 258 " =    2.088
peak=   -3.148 closest distance to " CA  GLY A  35 " =    1.875
peak=   -3.144 closest distance to " N   ASN A 284 " =    0.888
peak=   -3.137 closest distance to " CG  ASP A  50 " =    0.716
peak=   -3.128 closest distance to " O   SER A  26 " =    0.811
peak=   -3.126 closest distance to " NH1 ARG A  56 " =    2.518
peak=   -3.124 closest distance to " O   HOH Z 412 " =    4.724
peak=   -3.108 closest distance to " O   HOH Z   9 " =    2.854
peak=   -3.106 closest distance to " NZ  LYS A 119 " =    0.719
peak=   -3.104 closest distance to " CZ BARG A 145 " =    1.088
peak=   -3.101 closest distance to " CG  GLU A   2 " =    2.026
peak=   -3.097 closest distance to " CB  ALA A 248 " =    2.011
peak=   -3.096 closest distance to " O   HOH Z 416 " =    0.929
peak=   -3.094 closest distance to " O   HOH Z 350 " =    1.802
peak=   -3.093 closest distance to " ND2 ASN A 215 " =    1.474
peak=   -3.085 closest distance to " OG BSER A 164 " =    4.288
peak=   -3.076 closest distance to " CG  PRO A 213 " =    1.149
peak=   -3.075 closest distance to " O   HOH Z 414 " =    1.293
peak=   -3.065 closest distance to " O   ASN A  39 " =    0.903
peak=   -3.050 closest distance to " O   HOH Z 174 " =    5.096
peak=   -3.047 closest distance to " O   HOH Z  92 " =    1.844
peak=   -3.025 closest distance to " O   HOH Z 139 " =    2.383

================= 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    :  0.5106 0.5180   6.308559e+00   6.304078e+00
   1_bss:  0.5025 0.5041   6.304526e+00   6.296750e+00
   1_xyz:  0.4574 0.4849   6.262257e+00   6.280070e+00
   1_adp:  0.4187 0.4815   6.225541e+00   6.276631e+00
   1_occ:  0.4182 0.4810   6.225838e+00   6.277220e+00
   2_bss:  0.4173 0.4792   6.226645e+00   6.276602e+00
   2_xyz:  0.3805 0.4517   6.162190e+00   6.251004e+00
   2_adp:  0.3719 0.4495   6.153463e+00   6.245497e+00
   2_occ:  0.3719 0.4496   6.153079e+00   6.245468e+00
   3_bss:  0.3718 0.4502   6.154511e+00   6.245451e+00
   3_xyz:  0.3243 0.4030   6.056547e+00   6.182102e+00
   3_adp:  0.2981 0.3956   6.013827e+00   6.174128e+00
   3_occ:  0.2979 0.3955   6.013746e+00   6.174322e+00
   4_bss:  0.2981 0.3947   6.013040e+00   6.173409e+00
   4_xyz:  0.2683 0.3592   5.923610e+00   6.107113e+00
   4_adp:  0.2603 0.3340   5.889003e+00   6.047583e+00
   4_occ:  0.2597 0.3327   5.887806e+00   6.046586e+00
   5_bss:  0.2593 0.3314   5.885714e+00   6.043690e+00
   5_xyz:  0.2022 0.2637   5.653823e+00   5.845214e+00
   5_adp:  0.1755 0.2414   5.542371e+00   5.772117e+00
   5_occ:  0.1752 0.2410   5.541047e+00   5.770636e+00
   5_bss:  0.1750 0.2397   5.538260e+00   5.768559e+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:  0.395   8.041   5.645   8.643   7.806   0.000   0.000   0.000
   1_xyz:  0.395   8.041   5.645   8.643   7.806   0.000   0.000   0.000
   1_adp:  0.395   8.041   5.645   8.643   7.806   0.000   0.000   0.000
   1_occ:  0.395   8.041   5.645   8.643   7.806   0.000   0.000   0.000
   2_bss:  0.369  28.468   3.205   4.901   5.091   0.000   0.000   0.000
   2_xyz:  0.369  28.468   3.205   4.901   5.091   0.000   0.000   0.000
   2_adp:  0.369  28.468   3.205   4.901   5.091   0.000   0.000   0.000
   2_occ:  0.369  28.468   3.205   4.901   5.091   0.000   0.000   0.000
   3_bss:  0.369  52.171   2.028   3.221   3.302   0.000   0.000   0.000
   3_xyz:  0.369  52.171   2.028   3.221   3.302   0.000   0.000   0.000
   3_adp:  0.369  52.171   2.028   3.221   3.302   0.000   0.000   0.000
   3_occ:  0.369  52.171   2.028   3.221   3.302   0.000   0.000   0.000
   4_bss:  0.369  67.963   1.757   2.173   2.719   0.000   0.000   0.000
   4_xyz:  0.369  67.963   1.757   2.173   2.719   0.000   0.000   0.000
   4_adp:  0.369  67.963   1.757   2.173   2.719   0.000   0.000   0.000
   4_occ:  0.369  67.963   1.757   2.173   2.719   0.000   0.000   0.000
   5_bss:  0.343  47.347   0.918   1.311   1.805   0.000   0.000   0.000
   5_xyz:  0.343  47.347   0.918   1.311   1.805   0.000   0.000   0.000
   5_adp:  0.343  47.347   0.918   1.311   1.805   0.000   0.000   0.000
   5_occ:  0.343  47.347   0.918   1.311   1.805   0.000   0.000   0.000
   5_bss:  0.323  47.096  -0.268  -0.380   0.647  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  68.090 0.2887  0.3534    88180.157
   1_bss:  67.723 0.2925  0.4358    85487.179
   1_xyz:  61.270 0.3762  0.5539    75346.134
   1_adp:  59.462 0.3997  0.6580    73702.132
   1_occ:  59.588 0.3982  0.6546    74330.665
   2_bss:  59.223 0.4028  0.6034    73786.692
   2_xyz:  54.308 0.4650  0.6956    63700.907
   2_adp:  52.708 0.4858  0.7399    61688.668
   2_occ:  52.678 0.4861  0.7401    61594.702
   3_bss:  52.597 0.4871  0.7034    61603.347
   3_xyz:  45.167 0.5798  0.8357    48346.848
   3_adp:  43.323 0.6028  0.8538    46460.801
   3_occ:  43.354 0.6024  0.8530    46466.507
   4_bss:  43.260 0.6035  0.8349    46256.904
   4_xyz:  38.623 0.6585  0.8981    36616.843
   4_adp:  34.401 0.7089  0.9330    30788.729
   4_occ:  34.337 0.7096  0.9334    30666.782
   5_bss:  34.202 0.7110  0.9049    30281.926
   5_xyz:  25.905 0.8024  0.9879    17990.379
   5_adp:  23.356 0.8291  0.9934    15125.820
   5_occ:  23.308 0.8296  0.9935    15046.777
   5_bss:  23.225 0.8303  0.9669    14899.198
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.086   5.2658e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.086   5.2658e+01
   1_xyz:   1.689  0.013  0.105 18.439  0.007  4.104   1.4591e-01
   1_adp:   1.689  0.013  0.105 18.439  0.007  4.104   1.4591e-01
   1_occ:   1.689  0.013  0.105 18.439  0.007  4.104   1.4591e-01
   2_bss:   1.689  0.013  0.105 18.439  0.007  4.104   1.4591e-01
   2_xyz:   1.130  0.008  0.075 16.447  0.004  4.116   8.6737e-02
   2_adp:   1.130  0.008  0.075 16.447  0.004  4.116   8.6737e-02
   2_occ:   1.130  0.008  0.075 16.447  0.004  4.116   8.6737e-02
   3_bss:   1.130  0.008  0.075 16.447  0.004  4.116   8.6737e-02
   3_xyz:   1.203  0.009  0.085 16.509  0.005  4.112   9.2334e-02
   3_adp:   1.203  0.009  0.085 16.509  0.005  4.112   9.2334e-02
   3_occ:   1.203  0.009  0.085 16.509  0.005  4.112   9.2334e-02
   4_bss:   1.203  0.009  0.085 16.509  0.005  4.112   9.2334e-02
   4_xyz:   0.993  0.007  0.068 15.644  0.004  4.104   6.5847e-02
   4_adp:   0.993  0.007  0.068 15.644  0.004  4.104   6.5847e-02
   4_occ:   0.993  0.007  0.068 15.644  0.004  4.104   6.5847e-02
   5_bss:   0.993  0.007  0.068 15.644  0.004  4.104   6.5847e-02
   5_xyz:   1.125  0.008  0.079 16.026  0.004  4.104   7.7243e-02
   5_adp:   1.125  0.008  0.079 16.026  0.004  4.104   7.7243e-02
   5_occ:   1.125  0.008  0.079 16.026  0.004  4.104   7.7243e-02
   5_bss:   1.125  0.008  0.079 16.026  0.004  4.104   7.7243e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.8197e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.8197e+00
   1_xyz:  12.851  0.192  0.418 87.007  0.058  2.136   9.4606e-02
   1_adp:  12.851  0.192  0.418 87.007  0.058  2.136   9.4606e-02
   1_occ:  12.851  0.192  0.418 87.007  0.058  2.136   9.4606e-02
   2_bss:  12.851  0.192  0.418 87.007  0.058  2.136   9.4606e-02
   2_xyz:   6.623  0.087  0.259 79.003  0.041  2.075   6.4338e-02
   2_adp:   6.623  0.087  0.259 79.003  0.041  2.075   6.4338e-02
   2_occ:   6.623  0.087  0.259 79.003  0.041  2.075   6.4338e-02
   3_bss:   6.623  0.087  0.259 79.003  0.041  2.075   6.4338e-02
   3_xyz:   8.023  0.080  0.310 75.291  0.030  2.180   6.7497e-02
   3_adp:   8.023  0.080  0.310 75.291  0.030  2.180   6.7497e-02
   3_occ:   8.023  0.080  0.310 75.291  0.030  2.180   6.7497e-02
   4_bss:   8.023  0.080  0.310 75.291  0.030  2.180   6.7497e-02
   4_xyz:   6.656  0.093  0.292 80.282  0.032  2.247   5.6177e-02
   4_adp:   6.656  0.093  0.292 80.282  0.032  2.247   5.6177e-02
   4_occ:   6.656  0.093  0.292 80.282  0.032  2.247   5.6177e-02
   5_bss:   6.656  0.093  0.292 80.282  0.032  2.247   5.6177e-02
   5_xyz:   7.402  0.057  0.322 89.135  0.019  2.234   7.7063e-02
   5_adp:   7.402  0.057  0.322 89.135  0.019  2.234   7.7063e-02
   5_occ:   7.402  0.057  0.322 89.135  0.019  2.234   7.7063e-02
   5_bss:   7.402  0.057  0.322 89.135  0.019  2.234   7.7063e-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: 105.14   0.00  17.63  90.63   0.00  16.58 105.14   0.00  23.29
   1_occ: 105.14   0.00  17.63  90.63   0.00  16.58 105.14   0.00  23.29
   2_bss: 105.14   0.00  17.63  90.63   0.00  16.58 105.14   0.00  23.29
   2_xyz: 105.14   0.00  17.63  90.63   0.00  16.58 105.14   0.00  23.29
   2_adp: 109.93   0.00  16.55  94.18   0.00  15.32 109.93   0.00  23.22
   2_occ: 109.93   0.00  16.55  94.18   0.00  15.32 109.93   0.00  23.22
   3_bss: 109.93   0.00  16.55  94.18   0.00  15.32 109.93   0.00  23.22
   3_xyz: 109.93   0.00  16.55  94.18   0.00  15.32 109.93   0.00  23.22
   3_adp: 138.97   0.00  19.07 127.43   0.00  16.46 138.97   0.00  33.25
   3_occ: 138.97   0.00  19.07 127.43   0.00  16.46 138.97   0.00  33.25
   4_bss: 138.97   0.00  19.07 127.43   0.00  16.46 138.97   0.00  33.25
   4_xyz: 138.97   0.00  19.07 127.43   0.00  16.46 138.97   0.00  33.25
   4_adp: 133.69   0.00  15.41 120.03   0.00  12.39 133.69   0.00  31.85
   4_occ: 133.69   0.00  15.41 120.03   0.00  12.39 133.69   0.00  31.85
   5_bss: 133.69   0.00  15.41 120.03   0.00  12.39 133.69   0.00  31.85
   5_xyz: 133.69   0.00  15.41 120.03   0.00  12.39 133.69   0.00  31.85
   5_adp: 133.67   0.00  16.15 120.88   0.00  11.23 133.67   2.51  42.93
   5_occ: 133.67   0.00  16.15 120.88   0.00  11.23 133.67   2.51  42.93
   5_bss: 134.26   0.60  16.75 121.48   0.60  11.83 134.26   3.11  43.53
------------------------------------------------------------------------
 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    0.027    0.408
   1_adp:    1.262    0.027    0.408
   1_occ:    1.262    0.027    0.408
   2_bss:    1.262    0.027    0.408
   2_xyz:    1.721    0.018    0.532
   2_adp:    1.721    0.018    0.532
   2_occ:    1.721    0.018    0.532
   3_bss:    1.721    0.018    0.532
   3_xyz:    1.621    0.020    0.667
   3_adp:    1.621    0.020    0.667
   3_occ:    1.621    0.020    0.667
   4_bss:    1.621    0.020    0.667
   4_xyz:    1.702    0.028    0.753
   4_adp:    1.702    0.028    0.753
   4_occ:    1.702    0.028    0.753
   5_bss:    1.702    0.028    0.753
   5_xyz:    1.902    0.065    0.902
   5_adp:    1.902    0.065    0.902
   5_occ:    1.902    0.065    0.902
   5_bss:    1.902    0.065    0.902
------------------------------------------------------------------------

CPU time actual refinement: 336.74


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_485/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_485/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_485/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_485/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_485/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 336.58 
  Macro-tasks:
    bulk solvent and scale       = 43.04  
    individual site refinement   = 142.99 
    weights calculation          = 33.03  
    collect and process          = 6.21   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 225.41 
  Micro-tasks:
    mask                            = 3.09   
    f_calc                          = 104.02 
    alpha_beta                      = 8.69   
    target                          = 1.21   
    gradients_wrt_atomic_parameters = 113.33 
    fmodel                         = 6.99   
    r_factors                      = 0.22   
    phase_errors                   = 8.97   
    foms                           = 0.25   
    TOTAL for micro-tasks          = 246.77 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.804 micro seconds
Total CPU time: 5.84 minutes
from_scatterers_fft:    602 calls, 103.69 s
gradients_fft:          546 calls, 101.03 s

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

# Date 2008-01-16 Time 01:40:23 PST -0800 (1200476423.15 s)
Start R-work = 0.5106, R-free = 0.5180 (no bulk solvent and anisotropic scale)
Final R-work = 0.1878, R-free = 0.2539 (no bulk solvent and anisotropic scale)

Start R-work = 0.5025, R-free = 0.5041
Final R-work = 0.1750, R-free = 0.2397