# Date 2008-01-16 Time 01:15:55 PST -0800 (1200474955.83 s)
#phil __OFF__

Command line arguments: "../352.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 = 17016
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 352

-------------------------------------------------------------------------------
  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: (69.1963, 48.1033, 84.2302, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.31, per 1000 atoms: 1.17


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.1963, 48.1033, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9851 1.9516
Completeness in resolution range: 0.9317
Completeness with d_max=infinity: 0.928917

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9851
                             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: (69.1963, 48.1033, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9851 1.9516
Completeness in resolution range: 0.9317
Completeness with d_max=infinity: 0.928917

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9855 -  4.1771 [2208/2237]  1985   223  10.1%
  bin  2:  4.1771 -  3.3274 [2125/2148]  1914   211   9.9%
  bin  3:  3.3274 -  2.9103 [2069/2094]  1864   205   9.9%
  bin  4:  2.9103 -  2.6458 [2065/2098]  1861   204   9.9%
  bin  5:  2.6458 -  2.4571 [2080/2107]  1869   211  10.1%
  bin  6:  2.4571 -  2.3127 [2039/2067]  1846   193   9.5%
  bin  7:  2.3127 -  2.1973 [2035/2071]  1826   209  10.3%
  bin  8:  2.1973 -  2.1019 [2021/2063]  1814   207  10.2%
  bin  9:  2.1019 -  2.0212 [1959/2073]  1772   187   9.5%
  bin 10:  2.0212 -  1.9516 [ 988/2067]   879   109  11.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_352/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.24 -     1.97: 22
        1.97 -     2.70: 204
        2.70 -     3.44: 4572
        3.44 -     4.17: 9477
        4.17 -     4.90: 14370
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OD2 ASP A 107 " - " OG BSER A 216 "  1.241 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.294 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 178 " - " O   HOH Z 403 "  1.366 3.040 -x+1,y-1/2,-z+1/2
  " OG  SER A  95 " - " O   SER A 271 "  1.439 3.040 -x+1,y-1/2,-z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.509 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 28640 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_352/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_352/model_refine_001.geo

CPU time processing inputs: 9.99


============================ 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 = 69.19625 48.10325 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5257   r_free= 0.5169   ksol= 0.00   Bsol= 0.00   scale= 0.764    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.02 A                  |
| x-ray target function (ml) for work reflections: 6.317056                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1435  160 0.4496 0.4565      6.6904      6.7026|
|  2:  4.6595 -  3.7169 0.99   1374  150 0.4744 0.4683      6.8883      6.9111|
|  3:  3.7169 -  3.2526 0.99   1353  152 0.5051 0.4801      6.7458      6.7731|
|  4:  3.2526 -  2.9577 0.98   1344  149 0.5158 0.4799      6.5554      6.5226|
|  5:  2.9577 -  2.7471 0.99   1340  151 0.5645 0.5606      6.4082      6.3935|
|  6:  2.7471 -  2.5860 0.99   1313  151 0.5422 0.5499      6.2887      6.2083|
|  7:  2.5860 -  2.4571 0.98   1334  141 0.5588 0.5012       6.266      6.2412|
|  8:  2.4571 -  2.3505 0.98   1306  146 0.5459 0.5697      6.1752      6.1616|
|  9:  2.3505 -  2.2603 0.98   1317  138 0.5815 0.5687      6.1441      6.1528|
| 10:  2.2603 -  2.1826 0.99   1317  149 0.5513 0.5731      6.1023      6.1558|
| 11:  2.1826 -  2.1145 0.98   1299  145 0.5536 0.5415      6.0376      5.9976|
| 12:  2.1145 -  2.0543 0.97   1281  144 0.5324 0.5574      5.9593      6.0302|
| 13:  2.0543 -  2.0003 0.85   1128  134 0.5717 0.5678      5.8791      5.8555|
| 14:  2.0003 -  1.9516 0.36    489   49 0.5887 0.4245      5.8532      5.6333|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9855 -  4.6595  1435   160  0.58  44.89   0.77     0.60     110032.48|
|  2:  4.6595 -  3.7169  1374   150  0.58  45.02   0.83     0.65     153050.29|
|  3:  3.7169 -  3.2526  1353   152  0.47  54.13   0.80     0.61     156435.69|
|  4:  3.2526 -  2.9577  1344   149  0.40  59.72   0.77     0.51     125541.53|
|  5:  2.9577 -  2.7471  1340   151  0.30  67.41   0.70     0.39      99932.44|
|  6:  2.7471 -  2.5860  1313   151  0.27  69.65   0.70     0.32      81876.21|
|  7:  2.5860 -  2.4571  1334   141  0.21  74.27   0.70     0.25      75638.67|
|  8:  2.4571 -  2.3505  1306   146  0.19  76.20   0.71     0.23      71263.70|
|  9:  2.3505 -  2.2603  1317   138  0.14  79.33   0.70     0.19      67219.54|
| 10:  2.2603 -  2.1826  1317   149  0.13  80.41   0.75     0.16      61653.65|
| 11:  2.1826 -  2.1145  1299   145  0.08  83.71   0.77     0.11      56170.31|
| 12:  2.1145 -  2.0543  1281   144  0.10  82.79   0.72     0.13      52910.96|
| 13:  2.0543 -  2.0003  1128   134  0.15  78.66   0.73     0.20      42113.16|
| 14:  2.0003 -  1.9516   489    49  0.32  66.17   0.68     0.37      29525.90|
|alpha:            min =        0.11 max =            0.65 mean =         0.34|
|beta:             min =    29525.90 max =       156435.69 mean =     88279.65|
|figures of merit: min =        0.00 max =            1.00 mean =         0.28|
|phase err.(work): min =        0.00 max =           89.97 mean =        68.43|
|phase err.(test): min =        0.00 max =           89.91 mean =        68.66|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 30.858280             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.352   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.809702              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 83.813   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  0.603 -  1.032:        1 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.032 -  1.462:        7 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.462 -  1.892:       24 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  1.892 -  2.322:      217 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.322 -  2.751:      934 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.751 -  3.181:     2141 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.181 -  3.611:     3744 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.611 -  4.040:     5440 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.040 -  4.470:     7274 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.470 -  4.900:     8893 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.275 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.087    4.900  0.603 |       2.919 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.606)------------------------------------------|
|    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 = 11.606)------------------------------------------|
|    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 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5289   r_free= 0.5206   ksol= 0.00   Bsol= 0.00   scale= 0.736    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.01 A                  |
| x-ray target function (ml) for work reflections: 6.316852                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5197   r_free= 0.5094   ksol= 0.39   Bsol= 50.00   scale= 0.926   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.33,9.88,6.90,0.00,0.00,0.00); trace/3= 7.37                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.02 A                  |
| x-ray target function (ml) for work reflections: 6.315197                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 26.948327             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.800   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.349406              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.914   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5197      final r-factor (work) = 0.4694          |
| start r-factor (free) = 0.5094      final r-factor (free) = 0.4861          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 138.3509 = 26.95 * 0.50 * 6.3140 + 1.00 * 53.2754                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 84.7460 = 26.95 * 0.50 * 6.2759 + 1.00 * 0.1829                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4694      final r-factor (work) = 0.4346          |
| start r-factor (free) = 0.4861      final r-factor (free) = 0.4868          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.7591 = 2.35 * 1.00 * 6.2759 + 1.00 * 0.0143                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.6962 = 2.35 * 1.00 * 6.2453 + 1.00 * 0.0234                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.606)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.73  17.99    None  None   None       |
|    all(noH): 2823   0      0.00    104.73  17.99    None  None   None       |
|    Sol.    : 438    0      0.00    104.73  25.49    None  None   None       |
|    Mac.    : 2385   0      0.00    92.26   16.61    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 -  10.473: 1025   |   5:    52.367 -  62.841:   42        |
|      1:    10.473 -  20.947:  864   |   6:    62.841 -  73.314:   25        |
|      2:    20.947 -  31.420:  462   |   7:    73.314 -  83.787:   12        |
|      3:    31.420 -  41.894:  275   |   8:    83.787 -  94.261:    5        |
|      4:    41.894 -  52.367:  111   |   9:    94.261 - 104.734:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4346 r_free = 0.4868             target_work(ml) = 6.078         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4343 r_free = 0.4865             target_work(ml) = 6.078         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4343   r_free= 0.4865   ksol= 0.39   Bsol= 50.00   scale= 1.096   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.33,9.88,6.90,0.00,0.00,0.00); trace/3= 7.37                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.92 A                  |
| x-ray target function (ml) for work reflections: 6.077526                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4333   r_free= 0.4852   ksol= 0.32   Bsol= 50.00   scale= 1.015   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.50,5.67,4.24,0.00,0.00,0.00); trace/3= 4.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.92 A                  |
| x-ray target function (ml) for work reflections: 6.078912                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 15.059336             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.454  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.927284              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 130.320  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4333      final r-factor (work) = 0.3939          |
| start r-factor (free) = 0.4852      final r-factor (free) = 0.4593          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 47.1917 = 15.06 * 0.50 * 6.2431 + 1.00 * 0.1829                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 45.6176 = 15.06 * 0.50 * 6.0441 + 1.00 * 0.1074                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3939      final r-factor (work) = 0.3856          |
| start r-factor (free) = 0.4593      final r-factor (free) = 0.4544          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.6280 = 0.93 * 1.00 * 6.0441 + 1.00 * 0.0234                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.7475 = 0.93 * 1.00 * 6.1792 + 1.00 * 0.0176                               |
|-----------------------------------------------------------------------------|
| number of iterations = 15      |    number of function evaluations = 20     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.606)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.16  18.78    None  None   None       |
|    all(noH): 2823   0      0.00    106.16  18.78    None  None   None       |
|    Sol.    : 438    0      0.00    106.16  26.70    None  None   None       |
|    Mac.    : 2385   0      0.00    87.43   17.33    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 -  10.616:  810   |   5:    53.080 -  63.696:   32        |
|      1:    10.616 -  21.232: 1044   |   6:    63.696 -  74.311:   16        |
|      2:    21.232 -  31.848:  592   |   7:    74.311 -  84.927:    5        |
|      3:    31.848 -  42.464:  237   |   8:    84.927 -  95.543:    5        |
|      4:    42.464 -  53.080:   80   |   9:    95.543 - 106.159:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3856 r_free = 0.4544             target_work(ml) = 6.174         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3854 r_free = 0.4546             target_work(ml) = 6.174         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3854   r_free= 0.4546   ksol= 0.32   Bsol= 50.00   scale= 1.086   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.50,5.67,4.24,0.00,0.00,0.00); trace/3= 4.14                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.70 A                  |
| x-ray target function (ml) for work reflections: 6.173784                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3841   r_free= 0.4532   ksol= 0.33   Bsol= 64.11   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.30,3.01,1.69,0.00,0.00,0.00); trace/3= 1.67                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.70 A                  |
| x-ray target function (ml) for work reflections: 6.173899                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.651643             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.175  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.399607              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 106.419  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3841      final r-factor (work) = 0.3447          |
| start r-factor (free) = 0.4532      final r-factor (free) = 0.4181          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 33.0111 = 10.65 * 0.50 * 6.1781 + 1.00 * 0.1074                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 32.7882 = 10.65 * 0.50 * 6.1384 + 1.00 * 0.0964                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3447      final r-factor (work) = 0.3249          |
| start r-factor (free) = 0.4181      final r-factor (free) = 0.4151          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.6050 = 1.40 * 1.00 * 6.1384 + 1.00 * 0.0136                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.5328 = 1.40 * 1.00 * 6.0817 + 1.00 * 0.0209                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.606)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.76  19.29    None  None   None       |
|    all(noH): 2823   0      0.00    104.76  19.29    None  None   None       |
|    Sol.    : 438    0      0.00    104.76  31.35    None  None   None       |
|    Mac.    : 2385   0      0.00    91.76   17.08    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.476:  908   |   5:    52.381 -  62.857:   53        |
|      1:    10.476 -  20.953:  899   |   6:    62.857 -  73.334:   23        |
|      2:    20.953 -  31.429:  499   |   7:    73.334 -  83.810:   10        |
|      3:    31.429 -  41.905:  283   |   8:    83.810 -  94.286:    4        |
|      4:    41.905 -  52.381:  141   |   9:    94.286 - 104.762:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3249 r_free = 0.4151             target_work(ml) = 6.078         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3247 r_free = 0.4151             target_work(ml) = 6.078         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3247   r_free= 0.4151   ksol= 0.33   Bsol= 64.11   scale= 1.047   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.30,3.01,1.69,0.00,0.00,0.00); trace/3= 1.67                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.59 A                  |
| x-ray target function (ml) for work reflections: 6.077607                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3246   r_free= 0.4137   ksol= 0.33   Bsol= 60.66   scale= 1.034   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.06,2.35,1.15,0.00,0.00,0.00); trace/3= 1.15                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.59 A                  |
| x-ray target function (ml) for work reflections: 6.075740                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.522172             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.576  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.005388              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 134.729  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3246      final r-factor (work) = 0.2802          |
| start r-factor (free) = 0.4137      final r-factor (free) = 0.3687          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 32.0911 = 10.52 * 0.50 * 6.0814 + 1.00 * 0.0964                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 31.7983 = 10.52 * 0.50 * 6.0251 + 1.00 * 0.0997                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2802      final r-factor (work) = 0.2566          |
| start r-factor (free) = 0.3687      final r-factor (free) = 0.3454          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.1030 = 2.01 * 1.00 * 6.0251 + 1.00 * 0.0203                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.8979 = 2.01 * 1.00 * 5.9218 + 1.00 * 0.0225                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.606)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.40  19.40    None  None   None       |
|    all(noH): 2823   0      0.00    111.40  19.40    None  None   None       |
|    Sol.    : 438    0      1.38    111.40  40.39    None  None   None       |
|    Mac.    : 2385   0      0.00    106.70  15.54    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.140: 1160   |   5:    55.701 -  66.841:   65        |
|      1:    11.140 -  22.280:  798   |   6:    66.841 -  77.982:   46        |
|      2:    22.280 -  33.421:  379   |   7:    77.982 -  89.122:   25        |
|      3:    33.421 -  44.561:  198   |   8:    89.122 - 100.262:    9        |
|      4:    44.561 -  55.701:  137   |   9:   100.262 - 111.402:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2566 r_free = 0.3454             target_work(ml) = 5.888         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2564 r_free = 0.3453             target_work(ml) = 5.887         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2564   r_free= 0.3453   ksol= 0.33   Bsol= 60.66   scale= 1.043   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.06,2.35,1.15,0.00,0.00,0.00); trace/3= 1.15                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.887178                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2563   r_free= 0.3450   ksol= 0.32   Bsol= 54.67   scale= 1.037   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.16,1.88,0.95,0.00,0.00,0.00); trace/3= 0.89                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.887667                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.513499              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.440   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.331994              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 143.876  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2563      final r-factor (work) = 0.2199          |
| start r-factor (free) = 0.3450      final r-factor (free) = 0.2937          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.4240 = 5.51 * 0.50 * 5.9215 + 1.00 * 0.1001                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.1556 = 5.51 * 0.50 * 5.8356 + 1.00 * 0.0684                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2199      final r-factor (work) = 0.2051          |
| start r-factor (free) = 0.2937      final r-factor (free) = 0.2722          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.7954 = 1.33 * 1.00 * 5.8356 + 1.00 * 0.0224                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.6361 = 1.33 * 1.00 * 5.7192 + 1.00 * 0.0182                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.606)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.78  18.52    None  None   None       |
|    all(noH): 2823   0      0.00    106.78  18.52    None  None   None       |
|    Sol.    : 438    0      3.37    106.59  44.82    None  None   None       |
|    Mac.    : 2385   0      0.00    106.78  13.69    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 -  10.678: 1269   |   5:    53.389 -  64.067:   78        |
|      1:    10.678 -  21.356:  784   |   6:    64.067 -  74.745:   66        |
|      2:    21.356 -  32.034:  293   |   7:    74.745 -  85.423:   24        |
|      3:    32.034 -  42.711:  164   |   8:    85.423 -  96.100:   12        |
|      4:    42.711 -  53.389:  117   |   9:    96.100 - 106.778:   16        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2051 r_free = 0.2722             target_work(ml) = 5.681         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2050 r_free = 0.2719             target_work(ml) = 5.680         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2050   r_free= 0.2719   ksol= 0.32   Bsol= 54.67   scale= 1.040   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.16,1.88,0.95,0.00,0.00,0.00); trace/3= 0.89                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.680321                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1435  160 0.1299 0.1920      5.6726      5.9029|
|  2:  4.6595 -  3.7169 0.99   1374  150 0.1349 0.1891       5.866      6.1828|
|  3:  3.7169 -  3.2526 0.99   1353  152 0.1780 0.2458      5.9588      6.2162|
|  4:  3.2526 -  2.9577 0.98   1344  149 0.2124 0.2569      5.9199      6.0743|
|  5:  2.9577 -  2.7471 0.99   1340  151 0.2330 0.2761      5.8336      5.9605|
|  6:  2.7471 -  2.5860 0.99   1313  151 0.2316 0.3316      5.7425       5.893|
|  7:  2.5860 -  2.4571 0.98   1334  141 0.2353 0.3030      5.6971      5.8994|
|  8:  2.4571 -  2.3505 0.98   1306  146 0.2437 0.3269      5.6764      5.8743|
|  9:  2.3505 -  2.2603 0.98   1317  138 0.2529 0.3259      5.6352      5.8223|
| 10:  2.2603 -  2.1826 0.99   1317  149 0.2513 0.3309      5.6103      5.8344|
| 11:  2.1826 -  2.1145 0.98   1299  145 0.2387 0.3178      5.5163      5.6829|
| 12:  2.1145 -  2.0543 0.97   1281  144 0.2393 0.3010       5.449      5.6713|
| 13:  2.0543 -  2.0003 0.85   1128  134 0.2218 0.3050      5.3459      5.5572|
| 14:  2.0003 -  1.9516 0.36    489   49 0.2088 0.3130      5.2536      5.4273|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9855 -  4.6595  1435   160  0.90  14.69   0.97     0.95      14739.78|
|  2:  4.6595 -  3.7169  1374   150  0.90  15.69   1.07     1.03      22881.83|
|  3:  3.7169 -  3.2526  1353   152  0.84  22.32   1.09     1.05      31019.54|
|  4:  3.2526 -  2.9577  1344   149  0.80  26.22   1.06     1.01      28959.18|
|  5:  2.9577 -  2.7471  1340   151  0.76  30.35   1.05     1.00      26178.48|
|  6:  2.7471 -  2.5860  1313   151  0.76  29.87   1.01     0.93      22098.85|
|  7:  2.5860 -  2.4571  1334   141  0.75  30.73   1.01     0.90      19356.64|
|  8:  2.4571 -  2.3505  1306   146  0.73  32.46   1.07     1.01      20303.37|
|  9:  2.3505 -  2.2603  1317   138  0.73  32.57   1.04     0.93      17909.54|
| 10:  2.2603 -  2.1826  1317   149  0.74  32.33   1.03     0.91      16643.09|
| 11:  2.1826 -  2.1145  1299   145  0.75  31.66   1.06     0.96      14333.82|
| 12:  2.1145 -  2.0543  1281   144  0.74  31.96   1.05     0.97      13217.86|
| 13:  2.0543 -  2.0003  1128   134  0.75  31.58   1.04     0.94      10963.11|
| 14:  2.0003 -  1.9516   489    49  0.73  32.26   1.02     0.90       9319.46|
|alpha:            min =        0.90 max =            1.05 mean =         0.97|
|beta:             min =     9319.46 max =        31019.54 mean =     19733.17|
|figures of merit: min =        0.00 max =            1.00 mean =         0.78|
|phase err.(work): min =        0.00 max =           89.95 mean =        27.81|
|phase err.(test): min =        0.00 max =           89.99 mean =        26.66|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2055   r_free= 0.2720   ksol= 0.32   Bsol= 51.90   scale= 1.022   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.02,0.96,0.04,0.00,0.00,0.00); trace/3= -0.01                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.680972                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2055   r_free= 0.2720   ksol= 0.32   Bsol= 51.90   scale= 1.022   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.02,0.96,0.04,0.00,0.00,0.00); trace/3= -0.01                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.680972                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1435  160 0.1340 0.1919      5.6803      5.8957|
|  2:  4.6595 -  3.7169 0.99   1374  150 0.1357 0.1899      5.8681       6.188|
|  3:  3.7169 -  3.2526 0.99   1353  152 0.1781 0.2438      5.9583      6.2104|
|  4:  3.2526 -  2.9577 0.98   1344  149 0.2125 0.2572      5.9192      6.0738|
|  5:  2.9577 -  2.7471 0.99   1340  151 0.2330 0.2758      5.8342      5.9611|
|  6:  2.7471 -  2.5860 0.99   1313  151 0.2313 0.3324      5.7422      5.8939|
|  7:  2.5860 -  2.4571 0.98   1334  141 0.2353 0.3029       5.697      5.8991|
|  8:  2.4571 -  2.3505 0.98   1306  146 0.2437 0.3274      5.6769      5.8748|
|  9:  2.3505 -  2.2603 0.98   1317  138 0.2529 0.3258      5.6349      5.8223|
| 10:  2.2603 -  2.1826 0.99   1317  149 0.2513 0.3306      5.6099      5.8335|
| 11:  2.1826 -  2.1145 0.98   1299  145 0.2386 0.3179       5.516      5.6828|
| 12:  2.1145 -  2.0543 0.97   1281  144 0.2393 0.3010      5.4488       5.671|
| 13:  2.0543 -  2.0003 0.85   1128  134 0.2218 0.3049      5.3457      5.5575|
| 14:  2.0003 -  1.9516 0.36    489   49 0.2089 0.3132      5.2534      5.4286|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9855 -  4.6595  1435   160  0.90  14.60   0.97     0.95      14412.61|
|  2:  4.6595 -  3.7169  1374   150  0.90  15.60   1.06     1.02      22626.90|
|  3:  3.7169 -  3.2526  1353   152  0.84  22.28   1.07     1.04      30912.14|
|  4:  3.2526 -  2.9577  1344   149  0.80  26.11   1.04     1.00      28783.81|
|  5:  2.9577 -  2.7471  1340   151  0.76  30.31   1.03     0.99      26160.80|
|  6:  2.7471 -  2.5860  1313   151  0.76  29.87   0.99     0.91      22109.21|
|  7:  2.5860 -  2.4571  1334   141  0.75  30.74   0.99     0.88      19373.39|
|  8:  2.4571 -  2.3505  1306   146  0.73  32.46   1.04     0.98      20325.90|
|  9:  2.3505 -  2.2603  1317   138  0.73  32.55   1.01     0.91      17897.81|
| 10:  2.2603 -  2.1826  1317   149  0.74  32.29   1.00     0.88      16628.01|
| 11:  2.1826 -  2.1145  1299   145  0.75  31.64   1.02     0.93      14331.75|
| 12:  2.1145 -  2.0543  1281   144  0.74  31.92   1.01     0.94      13202.00|
| 13:  2.0543 -  2.0003  1128   134  0.75  31.56   1.00     0.91      10960.37|
| 14:  2.0003 -  1.9516   489    49  0.73  32.24   0.98     0.87       9318.97|
|alpha:            min =        0.87 max =            1.04 mean =         0.95|
|beta:             min =     9318.97 max =        30912.14 mean =     19663.93|
|figures of merit: min =        0.00 max =            1.00 mean =         0.78|
|phase err.(work): min =        0.00 max =           89.99 mean =        27.77|
|phase err.(test): min =        0.00 max =           89.85 mean =        26.57|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.606)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.27    107.05  18.79    None  None   None       |
|    all(noH): 2823   0      0.27    107.05  18.79    None  None   None       |
|    Sol.    : 438    0      3.65    106.86  45.09    None  None   None       |
|    Mac.    : 2385   0      0.27    107.05  13.96    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:     0.271 -  10.949: 1269   |   5:    53.660 -  64.338:   78        |
|      1:    10.949 -  21.627:  784   |   6:    64.338 -  75.016:   66        |
|      2:    21.627 -  32.305:  293   |   7:    75.016 -  85.694:   24        |
|      3:    32.305 -  42.982:  164   |   8:    85.694 -  96.371:   12        |
|      4:    42.982 -  53.660:  117   |   9:    96.371 - 107.049:   16        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 371         
Filter by distance & map next to the model:
   mapped sites are within: 0.669 - 4.494
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 369 from: 371
   mapped sites are within: 0.799 - 4.494

peak=    7.060 closest distance to " O   SER A  62 " =    1.081
peak=    6.775 closest distance to " O   HOH Z 307 " =    1.254
peak=    6.051 closest distance to " O   HOH Z 138 " =    1.514
peak=    6.044 closest distance to " CG  ARG A  66 " =    1.405
peak=    6.036 closest distance to " C   TYR A  30 " =    1.073
peak=    5.950 closest distance to " NZ  LYS A  76 " =    1.234
peak=    5.902 closest distance to " O   THR A  29 " =    1.081
peak=    5.881 closest distance to " O   ARG A  56 " =    1.306
peak=    5.506 closest distance to " O   ASN A  69 " =    0.940
peak=    5.500 closest distance to " O   HOH Z 159 " =    1.703
peak=    5.478 closest distance to " CB  VAL A 296 " =    1.365
peak=    5.427 closest distance to " CA  SER A  62 " =    1.162
peak=    5.413 closest distance to " O   HOH Z 426 " =    1.297
peak=    5.368 closest distance to " O   ASN A 285 " =    1.016
peak=    5.360 closest distance to " CG2 VAL A 268 " =    1.354
peak=    5.287 closest distance to " N   ASP A  65 " =    0.932
peak=    5.252 closest distance to " O   HOH Z 342 " =    1.265
peak=    5.181 closest distance to " CB  ARG A 275 " =    1.102
peak=    5.174 closest distance to " O   ARG A  66 " =    1.203
peak=    5.139 closest distance to " C   VAL A 121 " =    0.940
peak=    5.099 closest distance to " OE1 GLN A 183 " =    1.439
peak=    5.087 closest distance to " CG2 VAL A 230 " =    1.279
peak=    5.060 closest distance to " OG1 THR A  31 " =    1.214
peak=    5.049 closest distance to " CG1 ILE A 234 " =    1.443
peak=    5.041 closest distance to " CB  GLN A  88 " =    1.423
peak=    5.016 closest distance to " O   HOH Z 135 " =    1.924
peak=    5.015 closest distance to " O   GLN A  55 " =    1.083
peak=    4.992 closest distance to " CA  ASN A  74 " =    1.199
peak=    4.974 closest distance to " CB  SER A  26 " =    1.180
peak=    4.936 closest distance to " O   HOH Z  45 " =    1.660
peak=    4.877 closest distance to " CG1 ILE A 120 " =    1.319
peak=    4.868 closest distance to " O   HOH Z 203 " =    1.398
peak=    4.808 closest distance to " N   ASP A 298 " =    0.991
peak=    4.752 closest distance to " CB  GLN A  73 " =    1.325
peak=    4.693 closest distance to " O   HOH Z 256 " =    0.943
peak=    4.655 closest distance to " O   HOH Z 352 " =    1.600
peak=    4.647 closest distance to " O   HOH Z 117 " =    1.454
peak=    4.638 closest distance to " NE  ARG A  36 " =    1.188
peak=    4.631 closest distance to " OD1 ASN A  60 " =    0.838
peak=    4.630 closest distance to " CB  ASN A  69 " =    1.168
peak=    4.627 closest distance to " O   HOH Z 399 " =    1.242
peak=    4.582 closest distance to " OG  SER A  32 " =    1.100
peak=    4.561 closest distance to " CG  GLN A  77 " =    1.405
peak=    4.537 closest distance to " CD1 LEU A 300 " =    1.126
peak=    4.525 closest distance to " O   HOH Z 209 " =    1.711
peak=    4.519 closest distance to " OD2 ASP A 162 " =    1.077
peak=    4.510 closest distance to " CG2 VAL A  78 " =    1.099
peak=    4.475 closest distance to " O   HOH Z 277 " =    1.625
peak=    4.463 closest distance to " CD  LYS A 289 " =    1.030
peak=    4.451 closest distance to " CG  LEU A   5 " =    1.651
peak=    4.448 closest distance to " NE2 HIS A 115 " =    1.222
peak=    4.425 closest distance to " O   HOH Z  69 " =    1.598
peak=    4.413 closest distance to " CB  SER A  62 " =    1.219
peak=    4.406 closest distance to " CB  SER A  63 " =    1.113
peak=    4.384 closest distance to " OH  TYR A 293 " =    1.045
peak=    4.376 closest distance to " O   LEU A  25 " =    1.204
peak=    4.376 closest distance to " O   HOH Z  57 " =    1.208
peak=    4.370 closest distance to " CA  TRP A  70 " =    0.942
peak=    4.366 closest distance to " CB  PHE A  59 " =    0.976
peak=    4.340 closest distance to " O   HOH Z  57 " =    2.251
peak=    4.315 closest distance to " CD2 PHE A 192 " =    1.270
peak=    4.308 closest distance to " OD1 ASN A 301 " =    0.975
peak=    4.284 closest distance to " O   HOH Z 324 " =    1.115
peak=    4.273 closest distance to " N   PHE A  61 " =    0.883
peak=    4.268 closest distance to " NH1 ARG A  36 " =    1.528
peak=    4.258 closest distance to " O   PRO A  54 " =    0.866
peak=    4.242 closest distance to " CG1 VAL A 153 " =    1.312
peak=    4.238 closest distance to " OG  SER A  95 " =    1.076
peak=    4.206 closest distance to " O   HOH Z  98 " =    1.882
peak=    4.190 closest distance to " O   HOH Z 424 " =    1.749
peak=    4.186 closest distance to " O   HOH Z 130 " =    1.463
peak=    4.186 closest distance to " O   HOH Z  78 " =    1.437
peak=    4.180 closest distance to " O   HOH Z 332 " =    1.045
peak=    4.143 closest distance to " O   ALA A 165 " =    1.199
peak=    4.141 closest distance to " O   HOH Z  46 " =    2.242
peak=    4.136 closest distance to " O   HOH Z 137 " =    1.307
peak=    4.133 closest distance to " C   VAL A 296 " =    0.902
peak=    4.122 closest distance to " O   GLY A  23 " =    0.931
peak=    4.119 closest distance to " N   LEU A  25 " =    1.040
peak=    4.108 closest distance to " CB  PHE A  61 " =    1.218
peak=    4.101 closest distance to " O   HOH Z 326 " =    2.001
peak=    4.096 closest distance to " CB  ALA A  34 " =    1.294
peak=    4.088 closest distance to " CD2 LEU A  25 " =    1.099
peak=    4.079 closest distance to " O   HOH Z 147 " =    1.804
peak=    4.076 closest distance to " OE1 GLU A   2 " =    1.490
peak=    4.066 closest distance to " O   HOH Z 404 " =    1.439
peak=    4.062 closest distance to " O   VAL A 265 " =    1.282
peak=    4.056 closest distance to " CB  ASN A 285 " =    1.272
peak=    4.043 closest distance to " O   SER A  26 " =    1.405
peak=    4.039 closest distance to " O   HOH Z 307 " =    1.982
peak=    4.031 closest distance to " NH1BARG A 275 " =    1.395
peak=    4.023 closest distance to " N   THR A  29 " =    0.952
peak=    3.997 closest distance to " CG1BVAL A 121 " =    1.521
peak=    3.996 closest distance to " CG1 VAL A 268 " =    1.435
peak=    3.982 closest distance to " OD2 ASP A 298 " =    1.359
peak=    3.973 closest distance to " CA  ARG A 138 " =    0.971
peak=    3.970 closest distance to " O   HOH Z 178 " =    1.216
peak=    3.963 closest distance to " O   HOH Z  53 " =    1.485
peak=    3.960 closest distance to " CG1 VAL A  67 " =    0.943
peak=    3.954 closest distance to " ND2 ASN A  45 " =    1.264
peak=    3.929 closest distance to " CG2 THR A 178 " =    1.975
peak=    3.927 closest distance to " OD1 ASP A  27 " =    1.002
peak=    3.925 closest distance to " O   ASP A 132 " =    3.858
peak=    3.905 closest distance to " NH1AARG A 102 " =    2.128
peak=    3.904 closest distance to " O   HOH Z 188 " =    1.772
peak=    3.902 closest distance to " O   HOH Z  63 " =    1.872
peak=    3.894 closest distance to " O   ALA A 114 " =    0.913
peak=    3.890 closest distance to " O   HOH Z 337 " =    2.018
peak=    3.880 closest distance to " O   HOH Z 284 " =    1.262
peak=    3.874 closest distance to " O   HOH Z 214 " =    1.561
peak=    3.874 closest distance to " O   HOH Z 124 " =    2.285
peak=    3.862 closest distance to " O   ASP A  65 " =    0.991
peak=    3.861 closest distance to " N   VAL A  67 " =    0.982
peak=    3.848 closest distance to " O   HOH Z 116 " =    1.496
peak=    3.841 closest distance to " CB ASER A 164 " =    1.053
peak=    3.839 closest distance to " CG2 THR A  52 " =    1.417
peak=    3.835 closest distance to " C   ALA A 299 " =    0.862
peak=    3.834 closest distance to " O   SER A 164 " =    1.140
peak=    3.830 closest distance to " O   HOH Z  54 " =    1.067
peak=    3.829 closest distance to " O   HOH Z 211 " =    1.323
peak=    3.827 closest distance to " NH1 ARG A  24 " =    1.159
peak=    3.826 closest distance to " NE2 GLN A 183 " =    1.195
peak=    3.826 closest distance to " O   TYR A  68 " =    0.886
peak=    3.825 closest distance to " O   HOH Z  84 " =    1.210
peak=    3.824 closest distance to " O   HOH Z 102 " =    1.528
peak=    3.824 closest distance to " N   VAL A 265 " =    0.914
peak=    3.824 closest distance to " N   SER A  32 " =    0.899
peak=    3.823 closest distance to " N   PHE A 155 " =    1.590
peak=    3.817 closest distance to " CB  ASN A 148 " =    2.170
peak=    3.807 closest distance to " ND1 HIS A  81 " =    1.239
peak=    3.805 closest distance to " CE1 TYR A 116 " =    0.941
peak=    3.797 closest distance to " N   ASN A 224 " =    1.269
peak=    3.783 closest distance to " N   PHE A  59 " =    1.192
peak=    3.782 closest distance to " CA  LEU A 282 " =    1.663
peak=    3.780 closest distance to " O   HOH Z 248 " =    1.739
peak=    3.776 closest distance to " O   HOH Z 335 " =    1.220
peak=    3.774 closest distance to " O   HOH Z 249 " =    1.405
peak=    3.774 closest distance to " NH2 ARG A  56 " =    1.985
peak=    3.772 closest distance to " O   HOH Z 156 " =    2.875
peak=    3.771 closest distance to " O   HOH Z   3 " =    1.678
peak=    3.764 closest distance to " O   GLN A  58 " =    0.878
peak=    3.754 closest distance to " O   HOH Z 169 " =    1.326
peak=    3.750 closest distance to " O   HOH Z 390 " =    1.151
peak=    3.740 closest distance to " N   VAL A 121 " =    0.832
peak=    3.739 closest distance to " OE1 GLN A  77 " =    1.301
peak=    3.735 closest distance to " CB  ASP A  65 " =    1.114
peak=    3.719 closest distance to " CA  ALA A 295 " =    0.924
peak=    3.717 closest distance to " CB  TRP A 266 " =    1.140
peak=    3.713 closest distance to " O   HOH Z  15 " =    2.503
peak=    3.710 closest distance to " NE2 HIS A 108 " =    0.846
peak=    3.709 closest distance to " O   GLN A  11 " =    0.848
peak=    3.705 closest distance to " O   ASP A 298 " =    0.946
peak=    3.703 closest distance to " CG  MET A  93 " =    1.324
peak=    3.700 closest distance to " O   HOH Z 367 " =    2.794
peak=    3.698 closest distance to " O   PHE A  16 " =    1.724
peak=    3.686 closest distance to " O   ASN A  60 " =    1.066
peak=    3.685 closest distance to " CB  TRP A 123 " =    1.300
peak=    3.682 closest distance to " CZ  TYR A  68 " =    0.945
peak=    3.678 closest distance to " CB ASER A 164 " =    1.067
peak=    3.678 closest distance to " OD1 ASP A 272 " =    1.215
peak=    3.677 closest distance to " NZ ALYS A 290 " =    1.014
peak=    3.672 closest distance to " CD2 TYR A  30 " =    0.940
peak=    3.672 closest distance to " O   HOH Z 175 " =    2.415
peak=    3.671 closest distance to " N   GLU A  53 " =    1.730
peak=    3.654 closest distance to " O   HOH Z 402 " =    1.897
peak=    3.650 closest distance to " O   HOH Z 316 " =    2.020
peak=    3.650 closest distance to " CG  GLN A  55 " =    1.562
peak=    3.650 closest distance to " CG  PHE A 218 " =    1.060
peak=    3.645 closest distance to " N   GLN A  58 " =    0.856
peak=    3.636 closest distance to " NZ  LYS A 117 " =    3.043
peak=    3.632 closest distance to " O   HOH Z 185 " =    1.490
peak=    3.630 closest distance to " CA  ALA A  64 " =    1.123
peak=    3.626 closest distance to " OG1 THR A   4 " =    1.074
peak=    3.618 closest distance to " CD  ARG A  24 " =    1.038
peak=    3.617 closest distance to " O   HOH Z 295 " =    1.130
peak=    3.615 closest distance to " O   HOH Z 320 " =    1.503
peak=    3.615 closest distance to " N   TRP A 177 " =    1.188
peak=    3.608 closest distance to " CD  LYS A 119 " =    1.235
peak=    3.607 closest distance to " O   HOH Z 238 " =    1.830
peak=    3.599 closest distance to " O   HOH Z 235 " =    1.628
peak=    3.598 closest distance to " O   HOH Z 363 " =    1.583
peak=    3.582 closest distance to " O   HOH Z  46 " =    2.250
peak=    3.582 closest distance to " CD ALYS A 290 " =    1.047
peak=    3.581 closest distance to " O   HOH Z 217 " =    2.412
peak=    3.581 closest distance to " O   HOH Z 193 " =    1.685
peak=    3.580 closest distance to " CA  SER A  63 " =    1.379
peak=    3.574 closest distance to " CE BMET A  47 " =    1.091
peak=    3.571 closest distance to " CA  GLY A 267 " =    1.539
peak=    3.565 closest distance to " O   HOH Z 204 " =    1.549
peak=    3.564 closest distance to " O   HOH Z 321 " =    0.959
peak=    3.564 closest distance to " NH1AARG A 145 " =    1.123
peak=    3.562 closest distance to " CA  ILE A 120 " =    1.105
peak=    3.559 closest distance to " O   HOH Z 425 " =    1.654
peak=    3.557 closest distance to " CB  PRO A  54 " =    1.005
peak=    3.546 closest distance to " O  BHOH Z 338 " =    1.042
peak=    3.544 closest distance to " O   HOH Z 325 " =    2.805
peak=    3.541 closest distance to " O   HOH Z 151 " =    1.690
peak=    3.539 closest distance to " O   HOH Z 409 " =    2.396
peak=    3.537 closest distance to " O   ILE A 151 " =    1.056
peak=    3.535 closest distance to " O   HOH Z 412 " =    3.278
peak=    3.535 closest distance to " CB  GLU A   2 " =    1.431
peak=    3.534 closest distance to " CA  GLU A  37 " =    1.095
peak=    3.533 closest distance to " O   HOH Z  97 " =    2.117
peak=    3.531 closest distance to " C   SER A  87 " =    0.966
peak=    3.528 closest distance to " O   HOH Z 301 " =    1.685
peak=    3.523 closest distance to " O   PHE A  59 " =    0.927
peak=    3.520 closest distance to " N   ARG A 269 " =    1.042
peak=    3.519 closest distance to " O   ASP A 286 " =    1.131
peak=    3.515 closest distance to " CD  ARG A 269 " =    0.853
peak=    3.514 closest distance to " O   HOH Z 138 " =    1.465
peak=    3.514 closest distance to " O   HOH Z 358 " =    1.851
peak=    3.488 closest distance to " O   HOH Z 422 " =    1.568
peak=    3.487 closest distance to " CG AARG A 275 " =    1.506
peak=    3.486 closest distance to " CB  TYR A  30 " =    1.038
peak=    3.483 closest distance to " CA  GLY A  75 " =    0.922
peak=    3.482 closest distance to " CB  ARG A  24 " =    0.963
peak=    3.480 closest distance to " O   TRP A  70 " =    0.850
peak=    3.479 closest distance to " CB  TYR A 247 " =    1.019
peak=    3.473 closest distance to " CG2 THR A 251 " =    1.502
peak=    3.471 closest distance to " CD  ARG A 159 " =    0.917
peak=    3.470 closest distance to " NH2 ARG A 156 " =    1.001
peak=    3.468 closest distance to " CB  ASP A 286 " =    1.232
peak=    3.460 closest distance to " CB  MET A  47 " =    0.922
peak=    3.459 closest distance to " O   HOH Z   5 " =    1.617
peak=    3.459 closest distance to " CA  GLY A  35 " =    1.123
peak=    3.456 closest distance to " C   ALA A   8 " =    0.925
peak=    3.452 closest distance to " CG2AVAL A  41 " =    1.866
peak=    3.450 closest distance to " O   ALA A 161 " =    1.022
peak=    3.446 closest distance to " O   HOH Z  24 " =    1.842
peak=    3.445 closest distance to " O   HOH Z 141 " =    1.517
peak=    3.440 closest distance to " O   HOH Z  14 " =    1.464
peak=    3.437 closest distance to " CA  GLU A 152 " =    1.017
peak=    3.431 closest distance to " N   SER A 273 " =    1.147
peak=    3.431 closest distance to " ND2 ASN A 301 " =    1.088
peak=    3.426 closest distance to " CB  ALA A 244 " =    1.321
peak=    3.424 closest distance to " O   HOH Z 219 " =    4.494
peak=    3.422 closest distance to " SD  MET A 185 " =    1.252
peak=    3.414 closest distance to " O   HOH Z 419 " =    2.369
peak=    3.409 closest distance to " O   HOH Z 348 " =    1.374
peak=    3.409 closest distance to " O   HOH Z 347 " =    0.912
peak=    3.406 closest distance to " CB  SER A 258 " =    1.552
peak=    3.405 closest distance to " CB  ALA A 114 " =    0.917
peak=    3.404 closest distance to " O   HOH Z 368 " =    3.499
peak=    3.403 closest distance to " O   HOH Z 303 " =    2.255
peak=    3.397 closest distance to " O   HOH Z 271 " =    2.558
peak=    3.396 closest distance to " O   HOH Z 277 " =    1.784
peak=    3.394 closest distance to " O   HOH Z 362 " =    3.986
peak=    3.390 closest distance to " O   LYS A 289 " =    1.051
peak=    3.389 closest distance to " O   HOH Z 279 " =    1.178
peak=    3.383 closest distance to " O   ALA A  64 " =    0.916
peak=    3.380 closest distance to " O   PHE A  59 " =    3.418
peak=    3.379 closest distance to " CG1 VAL A 174 " =    1.361
peak=    3.375 closest distance to " O   HOH Z 172 " =    2.212
peak=    3.371 closest distance to " NH2 ARG A  36 " =    1.114
peak=    3.370 closest distance to " O   HOH Z  67 " =    1.420
peak=    3.369 closest distance to " CB  LYS A 119 " =    1.497
peak=    3.362 closest distance to " OE1 GLU A  44 " =    1.320
peak=    3.362 closest distance to " O   HOH Z  14 " =    2.093
peak=    3.361 closest distance to " NH2 ARG A  79 " =    1.438
peak=    3.360 closest distance to " CD  GLN A  89 " =    1.468
peak=    3.358 closest distance to " O   GLY A 241 " =    1.200
peak=    3.348 closest distance to " O   HOH Z 379 " =    1.971
peak=    3.341 closest distance to " O   HOH Z 432 " =    1.621
peak=    3.340 closest distance to " CG  GLU A 236 " =    0.836
peak=    3.334 closest distance to " N   THR A 221 " =    0.854
peak=    3.331 closest distance to " N   ASP A 272 " =    1.015
peak=    3.330 closest distance to " N   LEU A 300 " =    1.056
peak=    3.328 closest distance to " O   GLN A  58 " =    1.072
peak=    3.327 closest distance to " N   LYS A 289 " =    0.861
peak=    3.325 closest distance to " CB  ASP A 140 " =    1.045
peak=    3.324 closest distance to " O   HOH Z 192 " =    2.028
peak=    3.322 closest distance to " CA  GLY A 196 " =    1.099
peak=    3.318 closest distance to " N   HIS A  81 " =    0.937
peak=    3.317 closest distance to " O   HOH Z  22 " =    2.535
peak=    3.315 closest distance to " O   VAL A  67 " =    1.488
peak=    3.312 closest distance to " O   HOH Z 126 " =    1.961
peak=    3.311 closest distance to " O   HOH Z  73 " =    1.269
peak=    3.310 closest distance to " O   HOH Z 170 " =    4.146
peak=    3.309 closest distance to " O   HOH Z 195 " =    2.293
peak=    3.303 closest distance to " O   HOH Z 199 " =    2.466
peak=    3.298 closest distance to " O   HOH Z 208 " =    2.107
peak=    3.295 closest distance to " O   HOH Z 318 " =    2.044
peak=    3.294 closest distance to " N   LYS A 166 " =    1.012
peak=    3.292 closest distance to " CA  ALA A  21 " =    2.077
peak=    3.289 closest distance to " ND2 ASN A  45 " =    2.670
peak=    3.289 closest distance to " O   HOH Z 371 " =    1.798
peak=    3.287 closest distance to " CG2 VAL A 257 " =    1.043
peak=    3.286 closest distance to " O   HOH Z 337 " =    2.278
peak=    3.285 closest distance to " CZ  PHE A  38 " =    1.080
peak=    3.282 closest distance to " CG1 VAL A 250 " =    1.231
peak=    3.277 closest distance to " O   HOH Z  15 " =    1.122
peak=    3.277 closest distance to " CG1 ILE A 239 " =    1.459
peak=    3.275 closest distance to " CA  SER A  99 " =    1.451
peak=    3.273 closest distance to " NH1 ARG A  66 " =    3.484
peak=    3.271 closest distance to " ND2 ASN A  69 " =    2.327
peak=    3.268 closest distance to " CB  SER A 273 " =    0.810
peak=    3.268 closest distance to " CB  ASP A 140 " =    1.005
peak=    3.266 closest distance to " O   HOH Z 137 " =    1.475
peak=    3.265 closest distance to " O   HOH Z 189 " =    3.296
peak=    3.263 closest distance to " O   HOH Z  80 " =    2.593
peak=    3.261 closest distance to " CB  SER A   3 " =    1.155
peak=    3.257 closest distance to " NE2 GLN A  55 " =    1.272
peak=    3.254 closest distance to " C   TYR A 169 " =    1.401
peak=    3.254 closest distance to " CB  ILE A 263 " =    0.944
peak=    3.244 closest distance to " ND2 ASN A  69 " =    1.147
peak=    3.242 closest distance to " O   HOH Z 234 " =    1.398
peak=    3.242 closest distance to " CB  TYR A  15 " =    1.023
peak=    3.241 closest distance to " O   HOH Z 327 " =    3.199
peak=    3.240 closest distance to " O   HOH Z 344 " =    1.402
peak=    3.239 closest distance to " CE2 PHE A 155 " =    2.515
peak=    3.237 closest distance to " CA  PRO A  90 " =    1.100
peak=    3.236 closest distance to " CD2 TYR A  68 " =    1.190
peak=    3.236 closest distance to " O   HOH Z 299 " =    1.637
peak=    3.231 closest distance to " O   THR A  31 " =    0.915
peak=    3.231 closest distance to " O   HOH Z  48 " =    1.855
peak=    3.230 closest distance to " O   HOH Z 145 " =    1.971
peak=    3.225 closest distance to " CB  LYS A  76 " =    1.121
peak=    3.225 closest distance to " O   ASN A  60 " =    0.918
peak=    3.221 closest distance to " O   HOH Z 391 " =    1.373
peak=    3.221 closest distance to " O   HOH Z   1 " =    3.017
peak=    3.219 closest distance to " CA  THR A  42 " =    1.027
peak=    3.218 closest distance to " O   HOH Z 156 " =    3.581
peak=    3.213 closest distance to " CA  ALA A 165 " =    1.382
peak=    3.213 closest distance to " O   HOH Z 322 " =    1.493
peak=    3.212 closest distance to " O   SER A  32 " =    0.954
peak=    3.208 closest distance to " CB  SER A  62 " =    3.533
peak=    3.206 closest distance to " CD1 TRP A 274 " =    1.308
peak=    3.201 closest distance to " CB  GLN A 194 " =    1.188
peak=    3.197 closest distance to " O  BHOH Z  74 " =    1.159
peak=    3.196 closest distance to " N   LYS A 193 " =    0.887
peak=    3.196 closest distance to " NH2 ARG A 195 " =    1.030
peak=    3.193 closest distance to " O   ASN A 301 " =    2.570
peak=    3.190 closest distance to " O   HOH Z 368 " =    2.681
peak=    3.182 closest distance to " O   HOH Z 211 " =    1.688
peak=    3.171 closest distance to " CB  ASN A 284 " =    1.051
peak=    3.169 closest distance to " N   ALA A 256 " =    1.386
peak=    3.168 closest distance to " O   VAL A  72 " =    3.715
peak=    3.166 closest distance to " O   HOH Z 364 " =    1.369
peak=    3.166 closest distance to " N   THR A  31 " =    0.799
peak=    3.165 closest distance to " N   PHE A 130 " =    1.517
peak=    3.159 closest distance to " CG  GLN A 223 " =    1.233
peak=    3.151 closest distance to " OH  TYR A 247 " =    0.940
peak=    3.150 closest distance to " N   SER A   3 " =    0.958
peak=    3.149 closest distance to " O   PRO A 163 " =    1.179
peak=    3.143 closest distance to " O   HOH Z 131 " =    1.012
peak=    3.127 closest distance to " O   HOH Z 126 " =    1.847
peak=    3.124 closest distance to " N   LYS A  76 " =    1.013
peak=    3.121 closest distance to " N   PHE A  16 " =    1.924
peak=    3.119 closest distance to " CB  ASP A 191 " =    1.365
peak=    3.114 closest distance to " O   HOH Z 208 " =    1.449
peak=    3.107 closest distance to " O   HOH Z 128 " =    2.480
peak=    3.103 closest distance to " O   HOH Z  62 " =    1.733
peak=    3.102 closest distance to " CD  ARG A  66 " =    1.572
peak=    3.102 closest distance to " ND2 ASN A 209 " =    2.130
peak=    3.099 closest distance to " O   HOH Z 270 " =    2.153
peak=    3.098 closest distance to " CG  GLN A  58 " =    1.546
peak=    3.098 closest distance to " O   HOH Z 191 " =    2.103
peak=    3.095 closest distance to " CG1 VAL A 296 " =    1.203
peak=    3.095 closest distance to " O   HOH Z 244 " =    1.720
peak=    3.092 closest distance to " O   HOH Z 108 " =    1.831
peak=    3.089 closest distance to " NE2 GLN A 205 " =    1.593
peak=    3.080 closest distance to " O   HOH Z 236 " =    3.554
peak=    3.076 closest distance to " N   GLY A 111 " =    0.915
peak=    3.076 closest distance to " NH2 ARG A  36 " =    2.165
peak=    3.063 closest distance to " O   HOH Z 272 " =    1.427
peak=    3.063 closest distance to " O   HOH Z 137 " =    1.789
peak=    3.060 closest distance to " CG2 THR A 279 " =    1.907
peak=    3.058 closest distance to " CA  ILE A  20 " =    0.871
peak=    3.046 closest distance to " CA  PRO A 213 " =    0.849

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 224         
Filter by distance & map next to the model:
   mapped sites are within: 0.729 - 5.147
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 223 from: 224
   mapped sites are within: 0.729 - 5.147

peak=   -5.312 closest distance to " OG  SER A  32 " =    0.930
peak=   -4.879 closest distance to " C   TYR A  30 " =    0.729
peak=   -4.853 closest distance to " CA  SER A  62 " =    0.945
peak=   -4.801 closest distance to " N   ASP A  65 " =    1.025
peak=   -4.718 closest distance to " CA  ALA A 114 " =    0.926
peak=   -4.575 closest distance to " O   PRO A  54 " =    1.197
peak=   -4.502 closest distance to " C   ALA A 299 " =    0.951
peak=   -4.441 closest distance to " O   HOH Z 159 " =    1.618
peak=   -4.348 closest distance to " O   GLY A 111 " =    1.004
peak=   -4.281 closest distance to " OG1 THR A   4 " =    1.414
peak=   -4.270 closest distance to " N   VAL A  67 " =    1.013
peak=   -4.221 closest distance to " N   PHE A  61 " =    0.928
peak=   -4.139 closest distance to " CB  ALA A 291 " =    2.521
peak=   -4.127 closest distance to " CA  SER A 164 " =    1.254
peak=   -4.102 closest distance to " OG  SER A  63 " =    1.176
peak=   -4.061 closest distance to " N   GLY A  75 " =    1.145
peak=   -3.999 closest distance to " O   HOH Z 422 " =    2.091
peak=   -3.988 closest distance to " NE2 HIS A  86 " =    1.170
peak=   -3.957 closest distance to " C   LEU A 101 " =    0.812
peak=   -3.924 closest distance to " O   THR A   4 " =    1.251
peak=   -3.901 closest distance to " N   ARG A 275 " =    0.933
peak=   -3.890 closest distance to " CD1 PHE A  59 " =    1.820
peak=   -3.854 closest distance to " OD2 ASP A  27 " =    1.494
peak=   -3.844 closest distance to " CD  GLU A   2 " =    1.602
peak=   -3.841 closest distance to " OG ASER A 258 " =    1.064
peak=   -3.836 closest distance to " CZ  TYR A  30 " =    1.178
peak=   -3.834 closest distance to " C   PHE A  16 " =    2.011
peak=   -3.827 closest distance to " O   HOH Z  64 " =    2.107
peak=   -3.824 closest distance to " O   THR A  31 " =    1.211
peak=   -3.810 closest distance to " O   MET A  40 " =    2.872
peak=   -3.804 closest distance to " O   HOH Z 266 " =    4.384
peak=   -3.802 closest distance to " CH2 TRP A 266 " =    1.499
peak=   -3.800 closest distance to " O   HOH Z  92 " =    1.518
peak=   -3.794 closest distance to " CZ  PHE A  59 " =    1.282
peak=   -3.790 closest distance to " N   GLY A 118 " =    1.135
peak=   -3.777 closest distance to " O   GLN A  88 " =    0.787
peak=   -3.756 closest distance to " O   HOH Z 423 " =    3.306
peak=   -3.754 closest distance to " C   VAL A 121 " =    1.230
peak=   -3.751 closest distance to " CZ  PHE A 225 " =    1.796
peak=   -3.742 closest distance to " O   HOH Z 196 " =    1.511
peak=   -3.740 closest distance to " O   TYR A  30 " =    0.730
peak=   -3.736 closest distance to " O   HOH Z 314 " =    2.868
peak=   -3.716 closest distance to " N   PHE A  59 " =    0.985
peak=   -3.713 closest distance to " C   PHE A  59 " =    2.351
peak=   -3.713 closest distance to " NE2 GLN A 223 " =    1.614
peak=   -3.710 closest distance to " O   GLY A  35 " =    1.044
peak=   -3.691 closest distance to " N   ASP A  27 " =    1.915
peak=   -3.690 closest distance to " O   HOH Z 212 " =    2.219
peak=   -3.682 closest distance to " CG  ASP A  50 " =    2.145
peak=   -3.656 closest distance to " O   ALA A 165 " =    1.234
peak=   -3.654 closest distance to " CB  SER A  26 " =    0.847
peak=   -3.649 closest distance to " CD  ARG A  14 " =    2.981
peak=   -3.641 closest distance to " NH2 ARG A  36 " =    0.884
peak=   -3.636 closest distance to " O   HOH Z 171 " =    2.169
peak=   -3.620 closest distance to " O   HOH Z 221 " =    1.060
peak=   -3.608 closest distance to " O   GLY A  80 " =    1.212
peak=   -3.599 closest distance to " O   GLN A  58 " =    1.006
peak=   -3.598 closest distance to " O   HOH Z  52 " =    1.827
peak=   -3.597 closest distance to " O   HOH Z 180 " =    1.307
peak=   -3.582 closest distance to " C   TRP A  70 " =    1.037
peak=   -3.580 closest distance to " C   VAL A 265 " =    0.854
peak=   -3.575 closest distance to " O   LYS A 290 " =    1.122
peak=   -3.575 closest distance to " CG2 THR A 221 " =    1.853
peak=   -3.573 closest distance to " O   ASP A 298 " =    1.311
peak=   -3.572 closest distance to " OD2 ASP A 171 " =    1.685
peak=   -3.566 closest distance to " C   THR A  18 " =    2.135
peak=   -3.559 closest distance to " OG  SER A 276 " =    1.103
peak=   -3.546 closest distance to " O   HOH Z 420 " =    1.956
peak=   -3.543 closest distance to " N   ARG A  56 " =    0.792
peak=   -3.537 closest distance to " O   THR A   4 " =    0.858
peak=   -3.533 closest distance to " OE1 GLN A  88 " =    2.470
peak=   -3.531 closest distance to " CD2 TYR A 293 " =    1.345
peak=   -3.531 closest distance to " OG ASER A 134 " =    0.984
peak=   -3.528 closest distance to " CA  SER A 276 " =    1.164
peak=   -3.521 closest distance to " O   GLY A  23 " =    0.983
peak=   -3.514 closest distance to " O   HOH Z 251 " =    1.613
peak=   -3.514 closest distance to " CB  SER A  62 " =    2.096
peak=   -3.513 closest distance to " N   VAL A 125 " =    1.396
peak=   -3.512 closest distance to " O   SER A  62 " =    1.411
peak=   -3.503 closest distance to " CB  PRO A 163 " =    5.097
peak=   -3.495 closest distance to " C   ALA A   8 " =    1.005
peak=   -3.495 closest distance to " O   HOH Z 227 " =    1.218
peak=   -3.491 closest distance to " OD1 ASN A 301 " =    0.939
peak=   -3.475 closest distance to " O   HOH Z   1 " =    2.211
peak=   -3.472 closest distance to " O   GLY A 118 " =    1.725
peak=   -3.463 closest distance to " CA  TYR A  68 " =    1.265
peak=   -3.455 closest distance to " CB  ASN A  74 " =    1.494
peak=   -3.454 closest distance to " N   LEU A  25 " =    1.146
peak=   -3.445 closest distance to " CG1 VAL A 296 " =    1.120
peak=   -3.442 closest distance to " ND2 ASN A  69 " =    1.060
peak=   -3.438 closest distance to " O   HOH Z 374 " =    1.642
peak=   -3.437 closest distance to " CA  GLN A  94 " =    2.222
peak=   -3.436 closest distance to " C   GLY A  91 " =    1.503
peak=   -3.434 closest distance to " O   HOH Z 337 " =    4.591
peak=   -3.434 closest distance to " OH  TYR A 247 " =    2.354
peak=   -3.432 closest distance to " O   HOH Z 309 " =    1.050
peak=   -3.428 closest distance to " CB  ALA A   7 " =    2.372
peak=   -3.424 closest distance to " O   HOH Z 428 " =    1.803
peak=   -3.417 closest distance to " O   ALA A 299 " =    1.026
peak=   -3.417 closest distance to " O   ASN A  69 " =    1.472
peak=   -3.415 closest distance to " O   HOH Z 236 " =    4.580
peak=   -3.415 closest distance to " C   CYS A 260 " =    1.158
peak=   -3.411 closest distance to " N   ASP A 298 " =    0.861
peak=   -3.410 closest distance to " O   SER A  32 " =    1.049
peak=   -3.403 closest distance to " N   GLY A  17 " =    1.181
peak=   -3.390 closest distance to " CB  TRP A  70 " =    1.076
peak=   -3.372 closest distance to " CA  ALA A   8 " =    1.075
peak=   -3.371 closest distance to " CG  TRP A 177 " =    1.217
peak=   -3.370 closest distance to " OG  SER A 206 " =    1.410
peak=   -3.369 closest distance to " ND1 HIS A  81 " =    0.953
peak=   -3.363 closest distance to " O   GLY A 241 " =    2.151
peak=   -3.360 closest distance to " CG2 ILE A  49 " =    2.676
peak=   -3.359 closest distance to " O   HOH Z  46 " =    0.744
peak=   -3.359 closest distance to " O   GLY A 203 " =    1.229
peak=   -3.359 closest distance to " O   HOH Z 363 " =    1.389
peak=   -3.355 closest distance to " O   HOH Z 410 " =    1.831
peak=   -3.355 closest distance to " C   MET A 188 " =    1.458
peak=   -3.355 closest distance to " O   ARG A  66 " =    1.307
peak=   -3.353 closest distance to " O   HOH Z 265 " =    2.153
peak=   -3.353 closest distance to " SG  CYS A 168 " =    1.483
peak=   -3.352 closest distance to " O   VAL A  67 " =    2.874
peak=   -3.350 closest distance to " N   ALA A 295 " =    0.807
peak=   -3.350 closest distance to " O   GLN A  55 " =    0.912
peak=   -3.349 closest distance to " CZ  TYR A 172 " =    1.639
peak=   -3.346 closest distance to " O   HOH Z 166 " =    1.754
peak=   -3.342 closest distance to " OE1 GLN A  73 " =    0.889
peak=   -3.335 closest distance to " NE2 GLN A  88 " =    1.125
peak=   -3.335 closest distance to " OG  SER A  26 " =    1.948
peak=   -3.333 closest distance to " O   HOH Z 146 " =    1.011
peak=   -3.327 closest distance to " O   HOH Z 306 " =    2.560
peak=   -3.326 closest distance to " CB  ALA A  64 " =    1.920
peak=   -3.326 closest distance to " O   HOH Z  90 " =    4.848
peak=   -3.325 closest distance to " O   HOH Z 297 " =    1.883
peak=   -3.321 closest distance to " CG AARG A 102 " =    1.974
peak=   -3.319 closest distance to " CG  LEU A 167 " =    0.984
peak=   -3.319 closest distance to " CB  ASN A  39 " =    1.815
peak=   -3.314 closest distance to " N   ASP A 272 " =    1.516
peak=   -3.309 closest distance to " CG  PRO A 163 " =    1.247
peak=   -3.309 closest distance to " C   SER A  28 " =    1.065
peak=   -3.306 closest distance to " O   HOH Z 295 " =    0.846
peak=   -3.306 closest distance to " O   PHE A  38 " =    1.446
peak=   -3.306 closest distance to " CB  GLN A  73 " =    0.878
peak=   -3.304 closest distance to " CD2 LEU A 237 " =    2.420
peak=   -3.303 closest distance to " CG  ARG A  24 " =    1.308
peak=   -3.301 closest distance to " O   HOH Z  60 " =    1.655
peak=   -3.300 closest distance to " CD  GLN A  73 " =    2.914
peak=   -3.293 closest distance to " O   ARG A 159 " =    1.215
peak=   -3.292 closest distance to " OD1 ASP A 149 " =    1.764
peak=   -3.289 closest distance to " O   LYS A  76 " =    0.971
peak=   -3.283 closest distance to " O   SER A   3 " =    1.064
peak=   -3.281 closest distance to " O   HOH Z 101 " =    1.977
peak=   -3.274 closest distance to " NZ BLYS A 290 " =    0.769
peak=   -3.273 closest distance to " O   TRP A 150 " =    1.062
peak=   -3.271 closest distance to " O   HOH Z  62 " =    1.213
peak=   -3.270 closest distance to " O   TRP A 274 " =    1.327
peak=   -3.269 closest distance to " O   HOH Z 388 " =    1.453
peak=   -3.256 closest distance to " N   SER A  32 " =    1.213
peak=   -3.252 closest distance to " C   ASP A 231 " =    1.896
peak=   -3.251 closest distance to " NE1 TRP A  70 " =    2.501
peak=   -3.249 closest distance to " CB  ASN A 285 " =    2.416
peak=   -3.247 closest distance to " CB  TYR A  68 " =    1.040
peak=   -3.246 closest distance to " CG  TYR A 169 " =    2.015
peak=   -3.245 closest distance to " O   HOH Z  84 " =    1.625
peak=   -3.242 closest distance to " NE2 GLN A  88 " =    1.647
peak=   -3.242 closest distance to " O   HOH Z 159 " =    1.427
peak=   -3.242 closest distance to " CD1 LEU A  25 " =    1.636
peak=   -3.241 closest distance to " O   HOH Z 118 " =    4.285
peak=   -3.236 closest distance to " O   ASP A 270 " =    1.384
peak=   -3.236 closest distance to " O   ASN A  69 " =    0.835
peak=   -3.231 closest distance to " O   HOH Z  86 " =    1.163
peak=   -3.231 closest distance to " CG  GLU A 236 " =    1.053
peak=   -3.229 closest distance to " SD  MET A 105 " =    2.557
peak=   -3.226 closest distance to " CB  ARG A  66 " =    1.090
peak=   -3.223 closest distance to " OG BSER A 164 " =    5.147
peak=   -3.219 closest distance to " CD1 TYR A 214 " =    1.688
peak=   -3.213 closest distance to " CA  VAL A  67 " =    0.953
peak=   -3.210 closest distance to " OD1 ASN A 110 " =    0.954
peak=   -3.209 closest distance to " N   PRO A 163 " =    0.895
peak=   -3.204 closest distance to " O   HOH Z 289 " =    1.358
peak=   -3.201 closest distance to " O   ASN A  60 " =    0.934
peak=   -3.200 closest distance to " N   SER A   3 " =    2.531
peak=   -3.199 closest distance to " O   ASP A 191 " =    1.662
peak=   -3.199 closest distance to " O   LYS A 289 " =    0.841
peak=   -3.192 closest distance to " CB  THR A 157 " =    2.301
peak=   -3.189 closest distance to " C   LEU A 101 " =    0.802
peak=   -3.186 closest distance to " CG  ARG A 138 " =    0.990
peak=   -3.183 closest distance to " O   PHE A 218 " =    1.294
peak=   -3.182 closest distance to " CB  GLN A  77 " =    1.350
peak=   -3.181 closest distance to " CZ  ARG A  36 " =    1.554
peak=   -3.181 closest distance to " CB  ARG A 269 " =    2.084
peak=   -3.176 closest distance to " C   GLY A 118 " =    2.039
peak=   -3.174 closest distance to " O   HOH Z 191 " =    4.314
peak=   -3.169 closest distance to " O   HOH Z 118 " =    2.903
peak=   -3.167 closest distance to " N   ALA A 158 " =    1.507
peak=   -3.154 closest distance to " O   ALA A 161 " =    2.045
peak=   -3.154 closest distance to " OG  SER A 273 " =    1.897
peak=   -3.152 closest distance to " O   HOH Z 137 " =    0.776
peak=   -3.142 closest distance to " CA  VAL A 121 " =    1.130
peak=   -3.141 closest distance to " C   SER A  32 " =    0.859
peak=   -3.140 closest distance to " C   LEU A   5 " =    1.557
peak=   -3.139 closest distance to " O   VAL A 296 " =    1.070
peak=   -3.138 closest distance to " OG BSER A  99 " =    1.309
peak=   -3.137 closest distance to " O   HOH Z 403 " =    1.007
peak=   -3.137 closest distance to " O   SER A  97 " =    1.719
peak=   -3.127 closest distance to " O   GLU A 175 " =    1.339
peak=   -3.126 closest distance to " O   HOH Z 141 " =    1.098
peak=   -3.123 closest distance to " CD1 TRP A 179 " =    1.015
peak=   -3.121 closest distance to " CA  ASP A  27 " =    1.000
peak=   -3.120 closest distance to " OG  SER A 288 " =    1.240
peak=   -3.115 closest distance to " O   HOH Z 125 " =    2.025
peak=   -3.114 closest distance to " OD1 ASN A  39 " =    2.144
peak=   -3.110 closest distance to " O   HOH Z 139 " =    1.619
peak=   -3.110 closest distance to " CG  PHE A  59 " =    1.222
peak=   -3.101 closest distance to " O   ASP A 132 " =    1.246
peak=   -3.096 closest distance to " O   HOH Z 174 " =    4.335
peak=   -3.091 closest distance to " CD  ARG A 195 " =    2.593
peak=   -3.088 closest distance to " O   THR A  18 " =    1.050
peak=   -3.083 closest distance to " O   HOH Z  53 " =    1.658
peak=   -3.083 closest distance to " CG  TYR A  30 " =    1.128
peak=   -3.065 closest distance to " N   LYS A 193 " =    1.199
peak=   -3.065 closest distance to " N   LYS A 289 " =    0.816
peak=   -3.058 closest distance to " O   HOH Z  12 " =    1.966
peak=   -3.030 closest distance to " CB  LYS A  76 " =    1.873

================= 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    :  0.5257 0.5169   6.317056e+00   6.308278e+00
   1_bss:  0.5197 0.5094   6.315197e+00   6.306071e+00
   1_xyz:  0.4694 0.4861   6.270853e+00   6.289228e+00
   1_adp:  0.4346 0.4868   6.078287e+00   6.143342e+00
   1_occ:  0.4343 0.4865   6.077526e+00   6.143375e+00
   2_bss:  0.4333 0.4852   6.078912e+00   6.143799e+00
   2_xyz:  0.3939 0.4593   6.180942e+00   6.258088e+00
   2_adp:  0.3856 0.4544   6.174147e+00   6.253612e+00
   2_occ:  0.3854 0.4546   6.173784e+00   6.253665e+00
   3_bss:  0.3841 0.4532   6.173899e+00   6.253724e+00
   3_xyz:  0.3447 0.4181   6.100904e+00   6.211259e+00
   3_adp:  0.3249 0.4151   6.077875e+00   6.207106e+00
   3_occ:  0.3247 0.4151   6.077607e+00   6.207097e+00
   4_bss:  0.3246 0.4137   6.075740e+00   6.205304e+00
   4_xyz:  0.2802 0.3687   5.951901e+00   6.121592e+00
   4_adp:  0.2566 0.3454   5.887860e+00   6.080179e+00
   4_occ:  0.2564 0.3453   5.887178e+00   6.079592e+00
   5_bss:  0.2563 0.3450   5.887667e+00   6.077950e+00
   5_xyz:  0.2199 0.2937   5.744975e+00   5.951633e+00
   5_adp:  0.2051 0.2722   5.680823e+00   5.883733e+00
   5_occ:  0.2050 0.2719   5.680321e+00   5.883245e+00
   5_bss:  0.2055 0.2720   5.680972e+00   5.882635e+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:  0.386  50.000   5.333   9.879   6.896   0.000   0.000   0.000
   1_xyz:  0.386  50.000   5.333   9.879   6.896   0.000   0.000   0.000
   1_adp:  0.386  50.000   5.333   9.879   6.896   0.000   0.000   0.000
   1_occ:  0.386  50.000   5.333   9.879   6.896   0.000   0.000   0.000
   2_bss:  0.319  50.000   2.496   5.668   4.243   0.000   0.000   0.000
   2_xyz:  0.319  50.000   2.496   5.668   4.243   0.000   0.000   0.000
   2_adp:  0.319  50.000   2.496   5.668   4.243   0.000   0.000   0.000
   2_occ:  0.319  50.000   2.496   5.668   4.243   0.000   0.000   0.000
   3_bss:  0.334  64.105   0.301   3.009   1.688   0.000   0.000   0.000
   3_xyz:  0.334  64.105   0.301   3.009   1.688   0.000   0.000   0.000
   3_adp:  0.334  64.105   0.301   3.009   1.688   0.000   0.000   0.000
   3_occ:  0.334  64.105   0.301   3.009   1.688   0.000   0.000   0.000
   4_bss:  0.332  60.663  -0.064   2.354   1.150   0.000   0.000   0.000
   4_xyz:  0.332  60.663  -0.064   2.354   1.150   0.000   0.000   0.000
   4_adp:  0.332  60.663  -0.064   2.354   1.150   0.000   0.000   0.000
   4_occ:  0.332  60.663  -0.064   2.354   1.150   0.000   0.000   0.000
   5_bss:  0.325  54.666  -0.164   1.875   0.949   0.000   0.000   0.000
   5_xyz:  0.325  54.666  -0.164   1.875   0.949   0.000   0.000   0.000
   5_adp:  0.325  54.666  -0.164   1.875   0.949   0.000   0.000   0.000
   5_occ:  0.325  54.666  -0.164   1.875   0.949   0.000   0.000   0.000
   5_bss:  0.321  51.901  -1.017   0.958   0.037   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  68.452 0.2838  0.3419    88276.895
   1_bss:  68.491 0.2821  0.4147    86782.148
   1_xyz:  65.249 0.3232  0.4632    77962.631
   1_adp:  64.471 0.3329  0.5442    76615.078
   1_occ:  64.480 0.3327  0.5420    76444.612
   2_bss:  64.359 0.3343  0.4962    76277.477
   2_xyz:  56.416 0.4379  0.6636    65512.247
   2_adp:  55.672 0.4473  0.7140    64341.443
   2_occ:  55.665 0.4474  0.7133    64313.981
   3_bss:  55.521 0.4491  0.6604    64002.675
   3_xyz:  49.249 0.5283  0.7719    52716.914
   3_adp:  48.342 0.5397  0.7727    51672.512
   3_occ:  48.340 0.5397  0.7725    51648.512
   4_bss:  48.165 0.5417  0.7608    51091.689
   4_xyz:  41.009 0.6283  0.8753    38290.849
   4_adp:  37.240 0.6739  0.8969    33194.076
   4_occ:  37.206 0.6743  0.8970    33118.859
   5_bss:  37.185 0.6746  0.8895    33094.972
   5_xyz:  30.750 0.7482  0.9574    23105.437
   5_adp:  27.703 0.7823  0.9687    19749.870
   5_occ:  27.695 0.7824  0.9687    19733.454
   5_bss:  27.652 0.7828  0.9476    19664.228
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.087   5.3275e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.087   5.3275e+01
   1_xyz:   1.932  0.015  0.113 18.677  0.008  4.105   1.8289e-01
   1_adp:   1.932  0.015  0.113 18.677  0.008  4.105   1.8289e-01
   1_occ:   1.932  0.015  0.113 18.677  0.008  4.105   1.8289e-01
   2_bss:   1.932  0.015  0.113 18.677  0.008  4.105   1.8289e-01
   2_xyz:   1.293  0.010  0.082 17.330  0.006  4.103   1.0741e-01
   2_adp:   1.293  0.010  0.082 17.330  0.006  4.103   1.0741e-01
   2_occ:   1.293  0.010  0.082 17.330  0.006  4.103   1.0741e-01
   3_bss:   1.293  0.010  0.082 17.330  0.006  4.103   1.0741e-01
   3_xyz:   1.262  0.009  0.085 16.672  0.004  4.119   9.6367e-02
   3_adp:   1.262  0.009  0.085 16.672  0.004  4.119   9.6367e-02
   3_occ:   1.262  0.009  0.085 16.672  0.004  4.119   9.6367e-02
   4_bss:   1.262  0.009  0.085 16.672  0.004  4.119   9.6367e-02
   4_xyz:   1.244  0.009  0.085 16.619  0.005  4.116   9.9741e-02
   4_adp:   1.244  0.009  0.085 16.619  0.005  4.116   9.9741e-02
   4_occ:   1.244  0.009  0.085 16.619  0.005  4.116   9.9741e-02
   5_bss:   1.244  0.009  0.085 16.619  0.005  4.116   9.9741e-02
   5_xyz:   1.067  0.007  0.074 15.464  0.004  4.113   6.8449e-02
   5_adp:   1.067  0.007  0.074 15.464  0.004  4.113   6.8449e-02
   5_occ:   1.067  0.007  0.074 15.464  0.004  4.113   6.8449e-02
   5_bss:   1.067  0.007  0.074 15.464  0.004  4.113   6.8449e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.603   6.8980e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.603   6.8980e+00
   1_xyz:  16.405  0.184  0.552 88.096  0.050  2.050   1.1470e-01
   1_adp:  16.405  0.184  0.552 88.096  0.050  2.050   1.1470e-01
   1_occ:  16.405  0.184  0.552 88.096  0.050  2.050   1.1470e-01
   2_bss:  16.405  0.184  0.552 88.096  0.050  2.050   1.1470e-01
   2_xyz:   7.814  0.099  0.260 87.041  0.063  2.093   8.4559e-02
   2_adp:   7.814  0.099  0.260 87.041  0.063  2.093   8.4559e-02
   2_occ:   7.814  0.099  0.260 87.041  0.063  2.093   8.4559e-02
   3_bss:   7.814  0.099  0.260 87.041  0.063  2.093   8.4559e-02
   3_xyz:   9.457  0.094  0.322 84.869  0.029  2.145   6.5248e-02
   3_adp:   9.457  0.094  0.322 84.869  0.029  2.145   6.5248e-02
   3_occ:   9.457  0.094  0.322 84.869  0.029  2.145   6.5248e-02
   4_bss:   9.457  0.094  0.322 84.869  0.029  2.145   6.5248e-02
   4_xyz:   8.005  0.045  0.368 89.684  0.046  2.118   1.3346e-01
   4_adp:   8.005  0.045  0.368 89.684  0.046  2.118   1.3346e-01
   4_occ:   8.005  0.045  0.368 89.684  0.046  2.118   1.3346e-01
   5_bss:   8.005  0.045  0.368 89.684  0.046  2.118   1.3346e-01
   5_xyz:   6.729  0.043  0.255 86.331  0.028  2.290   5.3824e-02
   5_adp:   6.729  0.043  0.255 86.331  0.028  2.290   5.3824e-02
   5_occ:   6.729  0.043  0.255 86.331  0.028  2.290   5.3824e-02
   5_bss:   6.729  0.043  0.255 86.331  0.028  2.290   5.3824e-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: 104.73   0.00  17.99  92.26   0.00  16.61 104.73   0.00  25.49
   1_occ: 104.73   0.00  17.99  92.26   0.00  16.61 104.73   0.00  25.49
   2_bss: 104.73   0.00  17.99  92.26   0.00  16.61 104.73   0.00  25.49
   2_xyz: 104.73   0.00  17.99  92.26   0.00  16.61 104.73   0.00  25.49
   2_adp: 106.16   0.00  18.78  87.43   0.00  17.33 106.16   0.00  26.70
   2_occ: 106.16   0.00  18.78  87.43   0.00  17.33 106.16   0.00  26.70
   3_bss: 106.16   0.00  18.78  87.43   0.00  17.33 106.16   0.00  26.70
   3_xyz: 106.16   0.00  18.78  87.43   0.00  17.33 106.16   0.00  26.70
   3_adp: 104.76   0.00  19.29  91.76   0.00  17.08 104.76   0.00  31.35
   3_occ: 104.76   0.00  19.29  91.76   0.00  17.08 104.76   0.00  31.35
   4_bss: 104.76   0.00  19.29  91.76   0.00  17.08 104.76   0.00  31.35
   4_xyz: 104.76   0.00  19.29  91.76   0.00  17.08 104.76   0.00  31.35
   4_adp: 111.40   0.00  19.40 106.70   0.00  15.54 111.40   1.38  40.39
   4_occ: 111.40   0.00  19.40 106.70   0.00  15.54 111.40   1.38  40.39
   5_bss: 111.40   0.00  19.40 106.70   0.00  15.54 111.40   1.38  40.39
   5_xyz: 111.40   0.00  19.40 106.70   0.00  15.54 111.40   1.38  40.39
   5_adp: 106.78   0.00  18.52 106.78   0.00  13.69 106.59   3.37  44.82
   5_occ: 106.78   0.00  18.52 106.78   0.00  13.69 106.59   3.37  44.82
   5_bss: 107.05   0.27  18.79 107.05   0.27  13.96 106.86   3.65  45.09
------------------------------------------------------------------------
 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:    1.475    0.005    0.427
   1_adp:    1.475    0.005    0.427
   1_occ:    1.475    0.005    0.427
   2_bss:    1.475    0.005    0.427
   2_xyz:    2.201    0.031    0.563
   2_adp:    2.201    0.031    0.563
   2_occ:    2.201    0.031    0.563
   3_bss:    2.201    0.031    0.563
   3_xyz:    1.901    0.059    0.678
   3_adp:    1.901    0.059    0.678
   3_occ:    1.901    0.059    0.678
   4_bss:    1.901    0.059    0.678
   4_xyz:    2.055    0.084    0.855
   4_adp:    2.055    0.084    0.855
   4_occ:    2.055    0.084    0.855
   5_bss:    2.055    0.084    0.855
   5_xyz:    2.080    0.112    0.924
   5_adp:    2.080    0.112    0.924
   5_occ:    2.080    0.112    0.924
   5_bss:    2.080    0.112    0.924
------------------------------------------------------------------------

CPU time actual refinement: 364.08


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_352/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_352/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_352/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_352/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_352/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 363.92 
  Macro-tasks:
    bulk solvent and scale       = 37.09  
    individual site refinement   = 162.53 
    weights calculation          = 33.03  
    collect and process          = 6.13   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 238.90 
  Micro-tasks:
    mask                            = 3.15   
    f_calc                          = 119.89 
    alpha_beta                      = 8.24   
    target                          = 1.12   
    gradients_wrt_atomic_parameters = 130.36 
    fmodel                         = 6.30   
    r_factors                      = 0.28   
    phase_errors                   = 8.84   
    foms                           = 0.23   
    TOTAL for micro-tasks          = 278.41 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.124 micro seconds
Total CPU time: 6.31 minutes
from_scatterers_fft:    640 calls, 119.66 s
gradients_fft:          584 calls, 117.21 s

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

# Date 2008-01-16 Time 01:22:13 PST -0800 (1200475333.97 s)
Start R-work = 0.5257, R-free = 0.5169 (no bulk solvent and anisotropic scale)
Final R-work = 0.2191, R-free = 0.2876 (no bulk solvent and anisotropic scale)

Start R-work = 0.5197, R-free = 0.5094
Final R-work = 0.2055, R-free = 0.2720