# Date 2008-01-16 Time 01:51:57 PST -0800 (1200477117.98 s)
#phil __OFF__

Command line arguments: "../594.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 13868
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 594

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (69.8988, 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: 2.90, per 1000 atoms: 1.03


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.8988, 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 1.95162
Completeness in resolution range: 0.922356
Completeness with d_max=infinity: 0.919628

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: (69.8988, 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 1.95162
Completeness in resolution range: 0.922356
Completeness with d_max=infinity: 0.919628

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9855 -  4.1771 [2233/2262]  2009   224  10.0%
  bin  2:  4.1771 -  3.3274 [2135/2158]  1922   213  10.0%
  bin  3:  3.3274 -  2.9103 [2100/2125]  1894   206   9.8%
  bin  4:  2.9103 -  2.6458 [2088/2121]  1880   208  10.0%
  bin  5:  2.6458 -  2.4571 [2102/2129]  1890   212  10.1%
  bin  6:  2.4571 -  2.3128 [2055/2083]  1853   202   9.8%
  bin  7:  2.3128 -  2.1973 [2043/2079]  1840   203   9.9%
  bin  8:  2.1973 -  2.1019 [2054/2096]  1844   210  10.2%
  bin  9:  2.1019 -  2.0212 [1961/2083]  1764   197  10.0%
  bin 10:  2.0212 -  1.9516 [ 818/2102]   734    84  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_594/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: 0.12 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:
        1.34 -     2.05: 19
        2.05 -     2.76: 498
        2.76 -     3.48: 4549
        3.48 -     4.19: 9428
        4.19 -     4.90: 13987
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.339 3.040 -x+1/2,-y+1,z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.365 3.040 -x+1/2,-y+1,z-1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.479 3.040 -x+1/2,-y+1,z-1/2
  " OD2 ASP A 107 " - " OG BSER A 216 "  1.531 3.040 -x+1/2,-y+1,z+1/2
  " OG  SER A  95 " - " O   SER A 271 "  1.577 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 28476 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_594/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_594/model_refine_001.geo

CPU time processing inputs: 8.07


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 69.89875 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= 0.5163   r_free= 0.5147   ksol= 0.00   Bsol= 0.00   scale= 0.767    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.314131                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1449  163 0.4380 0.4508      6.6807      6.7071|
|  2:  4.6595 -  3.7170 0.99   1384  150 0.4605 0.4703      6.8729      6.8878|
|  3:  3.7170 -  3.2526 0.99   1372  152 0.4919 0.4604      6.7303      6.7489|
|  4:  3.2526 -  2.9577 0.98   1342  158 0.5080 0.4721      6.5525      6.5185|
|  5:  2.9577 -  2.7471 0.99   1363  147 0.5493 0.5648      6.3995      6.3757|
|  6:  2.7471 -  2.5860 0.99   1335  151 0.5384 0.5322       6.285      6.1984|
|  7:  2.5860 -  2.4571 0.98   1350  142 0.5428 0.4938      6.2685      6.2183|
|  8:  2.4571 -  2.3505 0.98   1318  149 0.5441 0.5792      6.1547      6.1844|
|  9:  2.3505 -  2.2604 0.98   1322  140 0.5754 0.5557      6.1471      6.1316|
| 10:  2.2604 -  2.1826 0.99   1325  150 0.5500 0.5714      6.1049      6.1394|
| 11:  2.1826 -  2.1146 0.98   1302  145 0.5394 0.5687       6.026      6.0104|
| 12:  2.1146 -  2.0543 0.97   1315  146 0.5319 0.5555      5.9484       5.996|
| 13:  2.0543 -  2.0003 0.83   1095  130 0.5776 0.5519      5.8825      5.8452|
| 14:  2.0003 -  1.9516 0.26    358   36 0.5814 0.5080      5.8267       5.671|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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  1449   163  0.60  43.07   0.77     0.63     104446.96|
|  2:  4.6595 -  3.7170  1384   150  0.61  43.28   0.84     0.67     144355.64|
|  3:  3.7170 -  3.2526  1372   152  0.49  52.61   0.80     0.62     147750.72|
|  4:  3.2526 -  2.9577  1342   158  0.41  58.64   0.78     0.52     122072.12|
|  5:  2.9577 -  2.7471  1363   147  0.33  65.19   0.70     0.42      96312.09|
|  6:  2.7471 -  2.5860  1335   151  0.32  66.30   0.70     0.38      79455.64|
|  7:  2.5860 -  2.4571  1350   142  0.30  67.37   0.72     0.35      70640.06|
|  8:  2.4571 -  2.3505  1318   149  0.24  71.77   0.70     0.31      67884.30|
|  9:  2.3505 -  2.2604  1322   140  0.17  77.49   0.70     0.21      64777.52|
| 10:  2.2604 -  2.1826  1325   150  0.09  83.07   0.75     0.12      61913.04|
| 11:  2.1826 -  2.1146  1302   145  0.05  86.05   0.76     0.07      56479.00|
| 12:  2.1146 -  2.0543  1315   146  0.06  85.21   0.73     0.09      52798.65|
| 13:  2.0543 -  2.0003  1095   130  0.12  80.80   0.71     0.17      42840.50|
| 14:  2.0003 -  1.9516   358    36  0.25  71.11   0.68     0.31      32449.97|
|alpha:            min =        0.07 max =            0.67 mean =         0.36|
|beta:             min =    32449.97 max =       147750.72 mean =     85593.47|
|figures of merit: min =        0.00 max =            1.00 mean =         0.30|
|phase err.(work): min =        0.00 max =           89.99 mean =        67.31|
|phase err.(test): min =        0.00 max =           89.99 mean =        67.58|
|-----------------------------------------------------------------------------|

============================== 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 = 26.259235             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.522   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.346081              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.721   (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 |  0.534 -  0.971:        1 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  0.971 -  1.408:        2 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.408 -  1.844:       21 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  1.844 -  2.281:      183 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.281 -  2.717:      825 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.717 -  3.154:     2080 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.154 -  3.590:     3661 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.590 -  4.027:     5429 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.027 -  4.463:     7317 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.463 -  4.900:     8967 |
|-----------------------------------------------------------------------------|
|-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 |       53.538 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  0.534 |       2.648 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    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 = 11.753)------------------------------------------|
|    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= 0.5193   r_free= 0.5179   ksol= 0.00   Bsol= 0.00   scale= 0.739    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.97 A                  |
| x-ray target function (ml) for work reflections: 6.314181                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5094   r_free= 0.5051   ksol= 0.38   Bsol= 50.00   scale= 0.933   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.10,10.27,7.18,0.00,0.00,0.00); trace/3= 7.52                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.312438                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 22.451417             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.155   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.021930              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.540   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5094      final r-factor (work) = 0.4584          |
| start r-factor (free) = 0.5051      final r-factor (free) = 0.4776          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 124.3745 = 22.45 * 0.50 * 6.3102 + 1.00 * 53.5376                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 70.5313 = 22.45 * 0.50 * 6.2680 + 1.00 * 0.1691                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4584      final r-factor (work) = 0.4242          |
| start r-factor (free) = 0.4776      final r-factor (free) = 0.4767          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.6877 = 2.02 * 1.00 * 6.2680 + 1.00 * 0.0143                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 12.6235 = 2.02 * 1.00 * 6.2317 + 1.00 * 0.0234                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.59  17.93    None  None   None       |
|    all(noH): 2823   0      0.00    111.59  17.93    None  None   None       |
|    Sol.    : 438    0      0.00    111.59  26.11    None  None   None       |
|    Mac.    : 2385   0      0.00    98.75   16.43    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 -  11.159: 1081   |   5:    55.796 -  66.956:   30        |
|      1:    11.159 -  22.319:  899   |   6:    66.956 -  78.115:   19        |
|      2:    22.319 -  33.478:  474   |   7:    78.115 -  89.274:    5        |
|      3:    33.478 -  44.637:  209   |   8:    89.274 - 100.433:    4        |
|      4:    44.637 -  55.796:  100   |   9:   100.433 - 111.593:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4242 r_free = 0.4767             target_work(ml) = 6.226         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4239 r_free = 0.4766             target_work(ml) = 6.225         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4239   r_free= 0.4766   ksol= 0.38   Bsol= 50.00   scale= 1.106   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.10,10.27,7.18,0.00,0.00,0.00); trace/3= 7.52                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.225003                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4224   r_free= 0.4744   ksol= 0.32   Bsol= 50.00   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.96,5.70,4.06,0.00,0.00,0.00); trace/3= 3.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.226452                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.501724             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.104  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.756120              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 131.066  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4224      final r-factor (work) = 0.3812          |
| start r-factor (free) = 0.4744      final r-factor (free) = 0.4478          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.2170 = 13.50 * 0.50 * 6.2285 + 1.00 * 0.1691                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.8623 = 13.50 * 0.50 * 6.1852 + 1.00 * 0.1067                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3812      final r-factor (work) = 0.3725          |
| start r-factor (free) = 0.4478      final r-factor (free) = 0.4431          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7003 = 0.76 * 1.00 * 6.1852 + 1.00 * 0.0235                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6710 = 0.76 * 1.00 * 6.1604 + 1.00 * 0.0130                               |
|-----------------------------------------------------------------------------|
| number of iterations = 17      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.08  17.21    None  None   None       |
|    all(noH): 2823   0      0.00    106.08  17.21    None  None   None       |
|    Sol.    : 438    0      0.00    106.08  26.18    None  None   None       |
|    Mac.    : 2385   0      0.00    83.31   15.57    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 -  10.608:  959   |   5:    53.040 -  63.648:   19        |
|      1:    10.608 -  21.216: 1024   |   6:    63.648 -  74.255:   14        |
|      2:    21.216 -  31.824:  544   |   7:    74.255 -  84.863:    5        |
|      3:    31.824 -  42.432:  193   |   8:    84.863 -  95.471:    1        |
|      4:    42.432 -  53.040:   61   |   9:    95.471 - 106.079:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3725 r_free = 0.4431             target_work(ml) = 6.156         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3724 r_free = 0.4438             target_work(ml) = 6.156         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3724   r_free= 0.4438   ksol= 0.32   Bsol= 50.00   scale= 1.058   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.96,5.70,4.06,0.00,0.00,0.00); trace/3= 3.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.155658                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3719   r_free= 0.4414   ksol= 0.32   Bsol= 50.00   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.79,3.71,2.15,0.00,0.00,0.00); trace/3= 2.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.155426                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.250748             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.468  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.677603              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 106.682  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3719      final r-factor (work) = 0.3223          |
| start r-factor (free) = 0.4414      final r-factor (free) = 0.3991          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 31.6803 = 10.25 * 0.50 * 6.1603 + 1.00 * 0.1067                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 31.4141 = 10.25 * 0.50 * 6.1099 + 1.00 * 0.0987                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3223      final r-factor (work) = 0.3074          |
| start r-factor (free) = 0.3991      final r-factor (free) = 0.3922          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1512 = 0.68 * 1.00 * 6.1099 + 1.00 * 0.0111                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1035 = 0.68 * 1.00 * 6.0370 + 1.00 * 0.0128                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.64  17.14    None  None   None       |
|    all(noH): 2823   0      0.00    104.64  17.14    None  None   None       |
|    Sol.    : 438    0      1.32    104.64  29.16    None  None   None       |
|    Mac.    : 2385   0      0.00    82.44   14.94    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 -  10.464: 1020   |   5:    52.321 -  62.785:   17        |
|      1:    10.464 -  20.928:  929   |   6:    62.785 -  73.249:   15        |
|      2:    20.928 -  31.393:  522   |   7:    73.249 -  83.713:    5        |
|      3:    31.393 -  41.857:  237   |   8:    83.713 -  94.177:    1        |
|      4:    41.857 -  52.321:   74   |   9:    94.177 - 104.641:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3074 r_free = 0.3922             target_work(ml) = 6.029         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3073 r_free = 0.3920             target_work(ml) = 6.028         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3073   r_free= 0.3920   ksol= 0.32   Bsol= 50.00   scale= 1.046   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.79,3.71,2.15,0.00,0.00,0.00); trace/3= 2.22                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.028292                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3063   r_free= 0.3902   ksol= 0.32   Bsol= 44.95   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.21,2.43,0.83,0.00,0.00,0.00); trace/3= 1.02                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.025952                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.035150             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.034  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 15.407991             wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.386  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3063      final r-factor (work) = 0.2405          |
| start r-factor (free) = 0.3902      final r-factor (free) = 0.3090          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.4562 = 14.04 * 0.50 * 6.0359 + 1.00 * 0.0987                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.8361 = 14.04 * 0.50 * 5.9446 + 1.00 * 0.1192                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2405      final r-factor (work) = 0.2075          |
| start r-factor (free) = 0.3090      final r-factor (free) = 0.2802          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 91.6086 = 15.41 * 1.00 * 5.9446 + 1.00 * 0.0138                             |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 88.6976 = 15.41 * 1.00 * 5.7552 + 1.00 * 0.0220                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.61  18.75    None  None   None       |
|    all(noH): 2823   0      0.00    111.61  18.75    None  None   None       |
|    Sol.    : 438    0      3.97    111.61  45.65    None  None   None       |
|    Mac.    : 2385   0      0.00    111.19  13.81    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 -  11.162: 1310   |   5:    55.807 -  66.969:   82        |
|      1:    11.162 -  22.323:  785   |   6:    66.969 -  78.130:   51        |
|      2:    22.323 -  33.485:  273   |   7:    78.130 -  89.292:   31        |
|      3:    33.485 -  44.646:  148   |   8:    89.292 - 100.453:   20        |
|      4:    44.646 -  55.807:  118   |   9:   100.453 - 111.615:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2075 r_free = 0.2802             target_work(ml) = 5.705         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2073 r_free = 0.2799             target_work(ml) = 5.704         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2073   r_free= 0.2799   ksol= 0.32   Bsol= 44.95   scale= 1.037   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.21,2.43,0.83,0.00,0.00,0.00); trace/3= 1.02                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.704357                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2074   r_free= 0.2793   ksol= 0.32   Bsol= 55.17   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.52,1.35,0.33,0.00,0.00,0.00); trace/3= 0.39                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.702870                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.543655              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.672  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.195640              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 124.396  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2074      final r-factor (work) = 0.1782          |
| start r-factor (free) = 0.2793      final r-factor (free) = 0.2479          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.3183 = 3.54 * 0.50 * 5.7563 + 1.00 * 0.1192                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.0747 = 3.54 * 0.50 * 5.6504 + 1.00 * 0.0633                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1782      final r-factor (work) = 0.1727          |
| start r-factor (free) = 0.2479      final r-factor (free) = 0.2238          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1275 = 0.20 * 1.00 * 5.6504 + 1.00 * 0.0220                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0986 = 0.20 * 1.00 * 5.5644 + 1.00 * 0.0100                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.38  16.84    None  None   None       |
|    all(noH): 2823   0      0.00    101.38  16.84    None  None   None       |
|    Sol.    : 438    0      5.38    101.38  42.01    None  None   None       |
|    Mac.    : 2385   0      0.00    101.20  12.22    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 -  10.138: 1347   |   5:    50.688 -  60.826:   73        |
|      1:    10.138 -  20.275:  833   |   6:    60.826 -  70.964:   50        |
|      2:    20.275 -  30.413:  207   |   7:    70.964 -  81.102:   22        |
|      3:    30.413 -  40.551:  154   |   8:    81.102 -  91.239:   17        |
|      4:    40.551 -  50.688:  112   |   9:    91.239 - 101.377:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1727 r_free = 0.2238             target_work(ml) = 5.514         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1723 r_free = 0.2234             target_work(ml) = 5.513         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1723   r_free= 0.2234   ksol= 0.32   Bsol= 55.17   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.52,1.35,0.33,0.00,0.00,0.00); trace/3= 0.39                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.512921                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1449  163 0.1129 0.1540      5.5212      5.7357|
|  2:  4.6595 -  3.7170 0.99   1384  150 0.1155 0.1602      5.6917      6.0065|
|  3:  3.7170 -  3.2526 0.99   1372  152 0.1570 0.2085      5.8216      6.0514|
|  4:  3.2526 -  2.9577 0.98   1342  158 0.1920 0.2300       5.801      5.9634|
|  5:  2.9577 -  2.7471 0.99   1363  147 0.2008 0.2289      5.6863      5.7854|
|  6:  2.7471 -  2.5860 0.99   1335  151 0.1900 0.2872      5.5783      5.7782|
|  7:  2.5860 -  2.4571 0.98   1350  142 0.1972 0.2327      5.5354       5.688|
|  8:  2.4571 -  2.3505 0.98   1318  149 0.2096 0.2544      5.5034      5.6929|
|  9:  2.3505 -  2.2604 0.98   1322  140 0.1998 0.2539      5.4359      5.5851|
| 10:  2.2604 -  2.1826 0.99   1325  150 0.1955 0.2409      5.3958      5.5724|
| 11:  2.1826 -  2.1146 0.98   1302  145 0.1943 0.2630      5.3147      5.5254|
| 12:  2.1146 -  2.0543 0.97   1315  146 0.1913 0.2601      5.2541        5.48|
| 13:  2.0543 -  2.0003 0.83   1095  130 0.1865 0.2466      5.1497      5.3753|
| 14:  2.0003 -  1.9516 0.26    358   36 0.1863 0.2433      5.0726      5.2357|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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  1449   163  0.92  11.35   0.97     0.94       9834.10|
|  2:  4.6595 -  3.7170  1384   150  0.92  12.23   1.04     1.01      15343.14|
|  3:  3.7170 -  3.2526  1372   152  0.87  18.64   1.05     1.03      21865.16|
|  4:  3.2526 -  2.9577  1342   158  0.85  21.58   1.03     0.99      20287.16|
|  5:  2.9577 -  2.7471  1363   147  0.82  24.67   1.03     1.00      17496.73|
|  6:  2.7471 -  2.5860  1335   151  0.83  24.05   1.01     0.95      14963.12|
|  7:  2.5860 -  2.4571  1350   142  0.82  24.62   1.01     0.95      13152.41|
|  8:  2.4571 -  2.3505  1318   149  0.80  26.36   1.05     0.99      13143.18|
|  9:  2.3505 -  2.2604  1322   140  0.82  25.12   1.04     0.98      10977.14|
| 10:  2.2604 -  2.1826  1325   150  0.83  24.22   1.03     0.96       9963.04|
| 11:  2.1826 -  2.1146  1302   145  0.83  23.84   1.03     0.98       8604.28|
| 12:  2.1146 -  2.0543  1315   146  0.82  24.44   1.03     0.99       8154.37|
| 13:  2.0543 -  2.0003  1095   130  0.81  25.57   1.02     0.99       7026.31|
| 14:  2.0003 -  1.9516   358    36  0.81  25.36   1.02     0.96       5758.08|
|alpha:            min =        0.94 max =            1.03 mean =         0.98|
|beta:             min =     5758.08 max =        21865.16 mean =     13102.95|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.95 mean =        21.96|
|phase err.(test): min =        0.00 max =           89.95 mean =        21.09|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1726   r_free= 0.2234   ksol= 0.33   Bsol= 51.19   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.17,0.53,-0.30,0.00,-0.00,-0.00); trace/3= -0.32                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.515455                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1726   r_free= 0.2234   ksol= 0.33   Bsol= 51.19   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.17,0.53,-0.30,0.00,-0.00,-0.00); trace/3= -0.32                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.515455                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1449  163 0.1159 0.1571      5.5433      5.7486|
|  2:  4.6595 -  3.7170 0.99   1384  150 0.1164 0.1607      5.6983      6.0069|
|  3:  3.7170 -  3.2526 0.99   1372  152 0.1571 0.2083      5.8238      6.0497|
|  4:  3.2526 -  2.9577 0.98   1342  158 0.1920 0.2307      5.8006      5.9638|
|  5:  2.9577 -  2.7471 0.99   1363  147 0.2012 0.2286      5.6871      5.7853|
|  6:  2.7471 -  2.5860 0.99   1335  151 0.1897 0.2868      5.5778      5.7783|
|  7:  2.5860 -  2.4571 0.98   1350  142 0.1973 0.2327      5.5352      5.6875|
|  8:  2.4571 -  2.3505 0.98   1318  149 0.2096 0.2545      5.5034      5.6938|
|  9:  2.3505 -  2.2604 0.98   1322  140 0.1997 0.2547      5.4354      5.5848|
| 10:  2.2604 -  2.1826 0.99   1325  150 0.1954 0.2407      5.3957      5.5724|
| 11:  2.1826 -  2.1146 0.98   1302  145 0.1943 0.2636      5.3144      5.5259|
| 12:  2.1146 -  2.0543 0.97   1315  146 0.1914 0.2605      5.2551      5.4814|
| 13:  2.0543 -  2.0003 0.83   1095  130 0.1864 0.2462      5.1501      5.3747|
| 14:  2.0003 -  1.9516 0.26    358   36 0.1864 0.2431      5.0728      5.2349|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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  1449   163  0.92  11.62   0.97     0.94      10140.91|
|  2:  4.6595 -  3.7170  1384   150  0.92  12.39   1.03     1.00      15561.42|
|  3:  3.7170 -  3.2526  1372   152  0.87  18.58   1.03     1.02      21883.29|
|  4:  3.2526 -  2.9577  1342   158  0.85  21.48   1.01     0.98      20181.54|
|  5:  2.9577 -  2.7471  1363   147  0.82  24.63   1.00     0.98      17485.02|
|  6:  2.7471 -  2.5860  1335   151  0.83  24.01   0.98     0.93      14950.92|
|  7:  2.5860 -  2.4571  1350   142  0.82  24.58   0.99     0.93      13148.74|
|  8:  2.4571 -  2.3505  1318   149  0.80  26.36   1.02     0.96      13141.31|
|  9:  2.3505 -  2.2604  1322   140  0.82  25.09   1.01     0.95      10976.54|
| 10:  2.2604 -  2.1826  1325   150  0.83  24.18   1.00     0.93       9966.46|
| 11:  2.1826 -  2.1146  1302   145  0.83  23.83   0.99     0.94       8607.48|
| 12:  2.1146 -  2.0543  1315   146  0.82  24.44   0.99     0.96       8169.12|
| 13:  2.0543 -  2.0003  1095   130  0.81  25.57   0.98     0.96       7032.68|
| 14:  2.0003 -  1.9516   358    36  0.81  25.35   0.98     0.92       5748.67|
|alpha:            min =        0.92 max =            1.02 mean =         0.96|
|beta:             min =     5748.67 max =        21883.29 mean =     13138.17|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.99 mean =        21.97|
|phase err.(test): min =        0.00 max =           89.96 mean =        21.06|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.753)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.38  16.85    None  None   None       |
|    all(noH): 2823   0      0.00    101.38  16.85    None  None   None       |
|    Sol.    : 438    0      5.38    101.38  42.01    None  None   None       |
|    Mac.    : 2385   0      0.00    101.21  12.23    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -  10.141: 1347   |   5:    50.691 -  60.829:   73        |
|      1:    10.141 -  20.278:  833   |   6:    60.829 -  70.967:   50        |
|      2:    20.278 -  30.416:  207   |   7:    70.967 -  81.104:   22        |
|      3:    30.416 -  40.554:  154   |   8:    81.104 -  91.242:   17        |
|      4:    40.554 -  50.691:  112   |   9:    91.242 - 101.380:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 373         
Filter by distance & map next to the model:
   mapped sites are within: 0.660 - 4.190
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 370 from: 373
   mapped sites are within: 0.702 - 4.190

peak=    7.207 closest distance to " O   HOH Z 342 " =    1.304
peak=    6.744 closest distance to " O   HOH Z 138 " =    1.676
peak=    6.706 closest distance to " O   HOH Z 159 " =    1.399
peak=    6.544 closest distance to " CG  GLN A  77 " =    1.406
peak=    6.408 closest distance to " CG2 VAL A 230 " =    1.342
peak=    6.197 closest distance to " NH2 ARG A  66 " =    2.612
peak=    5.945 closest distance to " O   HOH Z  46 " =    1.972
peak=    5.903 closest distance to " O   LEU A  25 " =    1.172
peak=    5.625 closest distance to " O   HOH Z 203 " =    1.145
peak=    5.615 closest distance to " O   HOH Z  57 " =    1.241
peak=    5.580 closest distance to " CB  GLN A  73 " =    1.275
peak=    5.520 closest distance to " O   HOH Z 352 " =    1.501
peak=    5.311 closest distance to " O   HOH Z 390 " =    1.032
peak=    5.222 closest distance to " O   HOH Z 426 " =    1.360
peak=    5.143 closest distance to " CB  SER A  62 " =    1.076
peak=    5.122 closest distance to " O   SER A  62 " =    0.907
peak=    5.093 closest distance to " OE1 GLN A 183 " =    1.119
peak=    5.092 closest distance to " O   HOH Z 277 " =    1.996
peak=    5.075 closest distance to " CG  LEU A   5 " =    1.615
peak=    5.020 closest distance to " O   HOH Z 137 " =    0.854
peak=    5.001 closest distance to " O   HOH Z 246 " =    1.777
peak=    4.967 closest distance to " CG1 ILE A 234 " =    1.480
peak=    4.967 closest distance to " O   HOH Z 199 " =    1.773
peak=    4.941 closest distance to " NE2 HIS A 115 " =    0.980
peak=    4.891 closest distance to " O   HOH Z 130 " =    1.208
peak=    4.832 closest distance to " CB  SER A  26 " =    0.988
peak=    4.785 closest distance to " O   HOH Z 422 " =    1.447
peak=    4.745 closest distance to " CB  ARG A 275 " =    0.991
peak=    4.703 closest distance to " CG1 ILE A 120 " =    1.172
peak=    4.700 closest distance to " OD1 ASN A  60 " =    1.188
peak=    4.687 closest distance to " CG  ARG A  66 " =    1.112
peak=    4.678 closest distance to " CA  ILE A 120 " =    1.083
peak=    4.674 closest distance to " N   VAL A 121 " =    0.833
peak=    4.644 closest distance to " CB ASER A 164 " =    0.866
peak=    4.641 closest distance to " N   ASP A 298 " =    1.119
peak=    4.630 closest distance to " O   HOH Z  53 " =    1.489
peak=    4.613 closest distance to " CG1 VAL A 296 " =    1.215
peak=    4.606 closest distance to " CA  SER A  62 " =    1.131
peak=    4.593 closest distance to " CB  VAL A 296 " =    1.368
peak=    4.555 closest distance to " O   HOH Z 272 " =    1.561
peak=    4.554 closest distance to " O   SER A  26 " =    1.252
peak=    4.525 closest distance to " CD  GLN A  73 " =    1.339
peak=    4.516 closest distance to " OG ASER A 164 " =    1.087
peak=    4.511 closest distance to " CG AARG A 275 " =    1.283
peak=    4.507 closest distance to " O   HOH Z 126 " =    1.908
peak=    4.504 closest distance to " O   GLN A  55 " =    0.997
peak=    4.503 closest distance to " O   HOH Z 278 " =    2.121
peak=    4.499 closest distance to " O   HOH Z 256 " =    1.060
peak=    4.474 closest distance to " O   HOH Z 374 " =    1.173
peak=    4.470 closest distance to " NZ  LYS A  76 " =    1.056
peak=    4.441 closest distance to " OG  SER A  32 " =    1.109
peak=    4.439 closest distance to " NH1 ARG A  36 " =    1.243
peak=    4.436 closest distance to " O   HOH Z 279 " =    1.400
peak=    4.432 closest distance to " CB  PHE A  59 " =    0.878
peak=    4.419 closest distance to " O   ARG A  56 " =    1.326
peak=    4.418 closest distance to " CB  ASN A 285 " =    1.050
peak=    4.388 closest distance to " CB  GLN A  88 " =    1.281
peak=    4.323 closest distance to " CA  ALA A 295 " =    0.854
peak=    4.317 closest distance to " C   VAL A 121 " =    0.943
peak=    4.313 closest distance to " O   HOH Z 295 " =    1.380
peak=    4.308 closest distance to " O   HOH Z 116 " =    1.454
peak=    4.305 closest distance to " C   TYR A  30 " =    1.134
peak=    4.304 closest distance to " O   HOH Z  69 " =    1.412
peak=    4.301 closest distance to " N   VAL A 121 " =    1.218
peak=    4.297 closest distance to " O   HOH Z 402 " =    1.679
peak=    4.293 closest distance to " OE1 GLU A   2 " =    1.505
peak=    4.274 closest distance to " O   HOH Z 193 " =    1.771
peak=    4.261 closest distance to " CG1BVAL A 121 " =    1.447
peak=    4.250 closest distance to " O   HOH Z 156 " =    3.050
peak=    4.240 closest distance to " O   HOH Z 424 " =    1.169
peak=    4.225 closest distance to " CG  PRO A  54 " =    1.375
peak=    4.205 closest distance to " O   HOH Z  37 " =    1.086
peak=    4.178 closest distance to " O   HOH Z  57 " =    2.157
peak=    4.115 closest distance to " CD  LYS A 289 " =    1.107
peak=    4.105 closest distance to " OD2 ASP A  65 " =    0.831
peak=    4.093 closest distance to " O   HOH Z 151 " =    2.013
peak=    4.085 closest distance to " CB  ALA A 244 " =    1.144
peak=    4.075 closest distance to " CB  ASP A  65 " =    1.024
peak=    4.067 closest distance to " CB  SER A  63 " =    1.384
peak=    4.065 closest distance to " O   HOH Z  48 " =    2.268
peak=    4.059 closest distance to " CA  GLY A 196 " =    0.913
peak=    4.051 closest distance to " O   ASP A 298 " =    1.148
peak=    4.043 closest distance to " CG  GLN A  11 " =    1.605
peak=    4.036 closest distance to " CD BLYS A 290 " =    1.007
peak=    4.023 closest distance to " O   HOH Z  62 " =    1.868
peak=    4.019 closest distance to " CG  PRO A 280 " =    0.946
peak=    4.016 closest distance to " CB  LYS A  76 " =    1.240
peak=    4.014 closest distance to " CB  GLU A 277 " =    0.919
peak=    3.999 closest distance to " CA  GLU A 152 " =    1.072
peak=    3.996 closest distance to " N   SER A 164 " =    0.747
peak=    3.994 closest distance to " O   HOH Z 404 " =    1.590
peak=    3.993 closest distance to " NH1BARG A 275 " =    1.340
peak=    3.991 closest distance to " CB  GLN A  58 " =    1.322
peak=    3.979 closest distance to " O   PRO A 163 " =    1.009
peak=    3.978 closest distance to " OD2 ASP A  50 " =    1.137
peak=    3.971 closest distance to " O   HOH Z 211 " =    1.390
peak=    3.962 closest distance to " CB  ALA A  34 " =    1.167
peak=    3.962 closest distance to " CB  ASN A  69 " =    0.934
peak=    3.952 closest distance to " ND1 HIS A  81 " =    1.431
peak=    3.950 closest distance to " O   HOH Z  80 " =    2.445
peak=    3.945 closest distance to " O   HOH Z 191 " =    1.238
peak=    3.945 closest distance to " O   HOH Z 363 " =    1.499
peak=    3.938 closest distance to " CG1 VAL A 153 " =    1.290
peak=    3.933 closest distance to " NH2 ARG A  56 " =    2.108
peak=    3.916 closest distance to " CB  ALA A 114 " =    0.805
peak=    3.914 closest distance to " O   HOH Z 221 " =    1.502
peak=    3.913 closest distance to " OG  SER A  62 " =    1.624
peak=    3.907 closest distance to " O   HOH Z 209 " =    1.311
peak=    3.898 closest distance to " CG2 VAL A  78 " =    0.970
peak=    3.898 closest distance to " CG2 VAL A 268 " =    1.183
peak=    3.898 closest distance to " O   HOH Z  43 " =    2.401
peak=    3.891 closest distance to " O   THR A 251 " =    1.331
peak=    3.885 closest distance to " O   HOH Z  85 " =    2.322
peak=    3.868 closest distance to " O   HOH Z  20 " =    2.161
peak=    3.861 closest distance to " O   SER A 164 " =    0.946
peak=    3.849 closest distance to " CA  VAL A  41 " =    0.772
peak=    3.839 closest distance to " OG ASER A 134 " =    1.276
peak=    3.833 closest distance to " CA  ASN A  74 " =    1.067
peak=    3.829 closest distance to " CA  ILE A 263 " =    1.181
peak=    3.822 closest distance to " CD  ARG A 269 " =    0.867
peak=    3.802 closest distance to " N   ASN A  39 " =    1.319
peak=    3.802 closest distance to " O   ASN A 285 " =    0.901
peak=    3.802 closest distance to " CA  LEU A 282 " =    1.314
peak=    3.794 closest distance to " O   LYS A 289 " =    1.074
peak=    3.793 closest distance to " O   HOH Z  49 " =    1.875
peak=    3.789 closest distance to " O   HOH Z 135 " =    1.733
peak=    3.776 closest distance to " O   HOH Z 124 " =    2.134
peak=    3.771 closest distance to " O   HOH Z 394 " =    1.835
peak=    3.764 closest distance to " O   HOH Z 427 " =    3.976
peak=    3.761 closest distance to " O   HOH Z 301 " =    1.628
peak=    3.757 closest distance to " O   HOH Z 217 " =    1.902
peak=    3.754 closest distance to " N   PHE A  61 " =    0.702
peak=    3.748 closest distance to " CD  ARG A  36 " =    1.369
peak=    3.739 closest distance to " C   GLU A   2 " =    1.094
peak=    3.738 closest distance to " O   HOH Z  11 " =    1.488
peak=    3.737 closest distance to " N   LEU A  25 " =    1.047
peak=    3.734 closest distance to " O   THR A  29 " =    0.904
peak=    3.727 closest distance to " N   ALA A 256 " =    1.289
peak=    3.714 closest distance to " N   ILE A  33 " =    1.114
peak=    3.711 closest distance to " CD  LYS A 166 " =    1.814
peak=    3.706 closest distance to " OG  SER A  62 " =    3.679
peak=    3.702 closest distance to " O   HOH Z 133 " =    1.604
peak=    3.688 closest distance to " OD1 ASN A  69 " =    1.024
peak=    3.687 closest distance to " O   HOH Z 131 " =    1.025
peak=    3.686 closest distance to " CA  ALA A  21 " =    1.690
peak=    3.673 closest distance to " CG  ARG A 138 " =    1.228
peak=    3.666 closest distance to " OD2 ASP A 162 " =    0.843
peak=    3.661 closest distance to " O   SER A 164 " =    1.054
peak=    3.657 closest distance to " O   HOH Z 407 " =    2.705
peak=    3.657 closest distance to " CB  GLU A   2 " =    1.223
peak=    3.650 closest distance to " O   HOH Z 324 " =    1.976
peak=    3.650 closest distance to " O   HOH Z  39 " =    1.726
peak=    3.638 closest distance to " O   HOH Z 418 " =    1.761
peak=    3.635 closest distance to " O   HOH Z 356 " =    1.922
peak=    3.618 closest distance to " O   HOH Z 220 " =    1.552
peak=    3.614 closest distance to " NE2 GLN A  88 " =    1.363
peak=    3.614 closest distance to " CA  ARG A  36 " =    1.145
peak=    3.613 closest distance to " O   GLY A  57 " =    1.117
peak=    3.613 closest distance to " O   HOH Z 155 " =    2.071
peak=    3.610 closest distance to " O   HOH Z   4 " =    1.672
peak=    3.607 closest distance to " CD1 PHE A  61 " =    0.934
peak=    3.605 closest distance to " O   ARG A  66 " =    1.238
peak=    3.601 closest distance to " O   ASN A  69 " =    0.860
peak=    3.600 closest distance to " O   HOH Z  24 " =    1.855
peak=    3.599 closest distance to " O   HOH Z 412 " =    3.541
peak=    3.598 closest distance to " CB  PRO A  54 " =    0.804
peak=    3.596 closest distance to " O   HOH Z 417 " =    1.370
peak=    3.594 closest distance to " O   HOH Z 368 " =    1.490
peak=    3.592 closest distance to " O   HOH Z 139 " =    4.190
peak=    3.590 closest distance to " O   HOH Z 435 " =    2.261
peak=    3.583 closest distance to " CG  PHE A 218 " =    1.041
peak=    3.578 closest distance to " N   ASN A 224 " =    1.257
peak=    3.571 closest distance to " O   HOH Z 189 " =    2.947
peak=    3.567 closest distance to " CD  ARG A 159 " =    0.900
peak=    3.561 closest distance to " O   HOH Z 331 " =    1.448
peak=    3.560 closest distance to " O   HOH Z 109 " =    1.596
peak=    3.553 closest distance to " CA  THR A  29 " =    0.900
peak=    3.544 closest distance to " OD1 ASN A  69 " =    2.136
peak=    3.540 closest distance to " O   HOH Z 124 " =    2.111
peak=    3.536 closest distance to " OG  SER A  32 " =    1.409
peak=    3.531 closest distance to " O   HOH Z 214 " =    1.632
peak=    3.527 closest distance to " CZ2 TRP A 179 " =    1.780
peak=    3.527 closest distance to " O   HOH Z 146 " =    1.714
peak=    3.523 closest distance to " O   HOH Z 235 " =    1.604
peak=    3.521 closest distance to " OE1 GLN A  11 " =    1.933
peak=    3.520 closest distance to " CD  LYS A 119 " =    1.205
peak=    3.520 closest distance to " CA  LEU A 143 " =    1.191
peak=    3.517 closest distance to " O   HOH Z   9 " =    2.441
peak=    3.516 closest distance to " O   HOH Z 192 " =    1.986
peak=    3.516 closest distance to " OE1 GLN A  77 " =    1.379
peak=    3.514 closest distance to " CA  LEU A 101 " =    1.276
peak=    3.505 closest distance to " CA  GLY A  35 " =    1.238
peak=    3.504 closest distance to " CB BVAL A  41 " =    1.384
peak=    3.503 closest distance to " O   ILE A 151 " =    1.555
peak=    3.499 closest distance to " CD2 LEU A  25 " =    1.111
peak=    3.498 closest distance to " CB  PHE A  61 " =    1.023
peak=    3.493 closest distance to " N   GLY A 111 " =    1.397
peak=    3.490 closest distance to " OD1 ASP A 238 " =    0.897
peak=    3.486 closest distance to " ND2 ASN A  45 " =    1.346
peak=    3.484 closest distance to " O   HOH Z 266 " =    2.188
peak=    3.481 closest distance to " O   HOH Z 357 " =    2.258
peak=    3.477 closest distance to " O   PRO A 198 " =    1.586
peak=    3.467 closest distance to " O   HOH Z  44 " =    2.103
peak=    3.467 closest distance to " OG1 THR A  31 " =    0.994
peak=    3.466 closest distance to " ND2 ASN A 284 " =    1.480
peak=    3.465 closest distance to " O   LEU A 255 " =    3.307
peak=    3.464 closest distance to " OD1 ASP A 162 " =    1.144
peak=    3.464 closest distance to " CB  PRO A 198 " =    1.182
peak=    3.462 closest distance to " CE2 PHE A 192 " =    1.177
peak=    3.462 closest distance to " O   HOH Z  87 " =    1.974
peak=    3.462 closest distance to " O   HOH Z 102 " =    1.405
peak=    3.455 closest distance to " O   HOH Z 154 " =    1.588
peak=    3.447 closest distance to " CA  ALA A 248 " =    1.336
peak=    3.446 closest distance to " CB  MET A  40 " =    0.715
peak=    3.446 closest distance to " C   PRO A 163 " =    1.711
peak=    3.443 closest distance to " O   HOH Z  63 " =    2.091
peak=    3.430 closest distance to " O   HOH Z 250 " =    1.727
peak=    3.430 closest distance to " O   HOH Z 265 " =    2.350
peak=    3.429 closest distance to " O   HOH Z 185 " =    2.188
peak=    3.428 closest distance to " CB  ASN A 148 " =    2.149
peak=    3.428 closest distance to " O   ASP A 132 " =    3.712
peak=    3.423 closest distance to " C   PRO A  54 " =    0.907
peak=    3.422 closest distance to " CG  GLU A 236 " =    0.763
peak=    3.416 closest distance to " CA  ALA A 100 " =    1.129
peak=    3.415 closest distance to " CG2 THR A 220 " =    0.835
peak=    3.415 closest distance to " CB  ASN A 187 " =    1.158
peak=    3.413 closest distance to " N   LYS A 166 " =    0.827
peak=    3.411 closest distance to " O   GLY A  91 " =    1.334
peak=    3.409 closest distance to " O   HOH Z 163 " =    1.795
peak=    3.409 closest distance to " OD1 ASN A 301 " =    1.062
peak=    3.407 closest distance to " CB  GLN A 194 " =    1.055
peak=    3.405 closest distance to " O   HOH Z 258 " =    1.784
peak=    3.401 closest distance to " CB  TYR A  30 " =    1.115
peak=    3.397 closest distance to " OD1 ASP A 272 " =    1.037
peak=    3.395 closest distance to " CG2 VAL A  67 " =    0.917
peak=    3.391 closest distance to " CG  PRO A 198 " =    1.361
peak=    3.390 closest distance to " NH1 ARG A  66 " =    3.640
peak=    3.383 closest distance to " CD1 TRP A 274 " =    1.227
peak=    3.382 closest distance to " O   ASN A 301 " =    2.600
peak=    3.379 closest distance to " O   HOH Z 151 " =    2.045
peak=    3.377 closest distance to " O   HOH Z 423 " =    1.536
peak=    3.373 closest distance to " O   ILE A 106 " =    1.764
peak=    3.373 closest distance to " O   HOH Z 232 " =    1.640
peak=    3.372 closest distance to " O   HOH Z  68 " =    1.904
peak=    3.372 closest distance to " CG2 VAL A 197 " =    1.158
peak=    3.370 closest distance to " O   ALA A 114 " =    0.849
peak=    3.369 closest distance to " O   HOH Z 344 " =    2.264
peak=    3.369 closest distance to " CB  TRP A 179 " =    2.052
peak=    3.368 closest distance to " O   HOH Z 248 " =    1.759
peak=    3.365 closest distance to " O   HOH Z 403 " =    1.523
peak=    3.364 closest distance to " N   GLN A  73 " =    1.275
peak=    3.361 closest distance to " CB  SER A 141 " =    0.952
peak=    3.357 closest distance to " O   HOH Z 194 " =    1.902
peak=    3.357 closest distance to " NE BARG A 190 " =    1.103
peak=    3.350 closest distance to " O   HOH Z 427 " =    1.398
peak=    3.348 closest distance to " O   HOH Z 272 " =    2.172
peak=    3.342 closest distance to " O   HOH Z 320 " =    1.449
peak=    3.340 closest distance to " O  BHOH Z  74 " =    1.295
peak=    3.337 closest distance to " CD1 PHE A 130 " =    1.269
peak=    3.337 closest distance to " OG  SER A  26 " =    1.634
peak=    3.332 closest distance to " CD  PRO A  54 " =    1.134
peak=    3.329 closest distance to " CG  GLN A  55 " =    1.227
peak=    3.328 closest distance to " O   HOH Z 303 " =    2.085
peak=    3.323 closest distance to " NH2 ARG A  79 " =    1.296
peak=    3.319 closest distance to " O   HOH Z 299 " =    1.874
peak=    3.315 closest distance to " O   HOH Z 380 " =    1.916
peak=    3.315 closest distance to " O   HOH Z 316 " =    2.540
peak=    3.314 closest distance to " O   HOH Z 368 " =    2.644
peak=    3.312 closest distance to " O   HOH Z  88 " =    3.583
peak=    3.309 closest distance to " N   ALA A 160 " =    1.104
peak=    3.304 closest distance to " O   HOH Z  98 " =    2.065
peak=    3.303 closest distance to " O   HOH Z 277 " =    1.733
peak=    3.299 closest distance to " O   HOH Z 403 " =    2.236
peak=    3.296 closest distance to " CD2 TYR A  68 " =    1.071
peak=    3.292 closest distance to " OD2 ASP A 298 " =    2.189
peak=    3.288 closest distance to " O   HOH Z 183 " =    1.635
peak=    3.286 closest distance to " CE1 TYR A 116 " =    1.024
peak=    3.285 closest distance to " O   HOH Z 391 " =    1.202
peak=    3.282 closest distance to " O   HOH Z  26 " =    1.576
peak=    3.282 closest distance to " CG2 THR A 251 " =    1.366
peak=    3.281 closest distance to " O   HOH Z 195 " =    1.838
peak=    3.281 closest distance to " O   HOH Z 305 " =    1.811
peak=    3.279 closest distance to " O   HOH Z 117 " =    1.842
peak=    3.277 closest distance to " CB  VAL A 265 " =    1.164
peak=    3.276 closest distance to " NE2 GLN A  89 " =    1.271
peak=    3.276 closest distance to " CA  TRP A  85 " =    1.220
peak=    3.274 closest distance to " O   GLN A  11 " =    0.883
peak=    3.273 closest distance to " CG  HIS A 115 " =    0.950
peak=    3.272 closest distance to " O   HOH Z 358 " =    1.691
peak=    3.272 closest distance to " CA  ALA A  43 " =    1.627
peak=    3.269 closest distance to " NE BARG A 145 " =    0.818
peak=    3.268 closest distance to " O   HOH Z 382 " =    1.072
peak=    3.267 closest distance to " CD  PRO A 243 " =    1.396
peak=    3.265 closest distance to " O   HOH Z  85 " =    2.185
peak=    3.264 closest distance to " CA  TRP A  70 " =    0.809
peak=    3.263 closest distance to " O   HOH Z 204 " =    1.156
peak=    3.260 closest distance to " CA  TYR A 116 " =    1.960
peak=    3.255 closest distance to " O   HOH Z 270 " =    2.448
peak=    3.249 closest distance to " CG1 ILE A 263 " =    1.598
peak=    3.249 closest distance to " N   TRP A 177 " =    1.425
peak=    3.247 closest distance to " O   HOH Z 423 " =    2.180
peak=    3.246 closest distance to " CB  ALA A 299 " =    0.980
peak=    3.245 closest distance to " CA  HIS A 115 " =    0.914
peak=    3.242 closest distance to " CB  SER A 273 " =    0.792
peak=    3.242 closest distance to " NH2 ARG A  36 " =    0.876
peak=    3.242 closest distance to " CA  ARG A 269 " =    1.179
peak=    3.241 closest distance to " CA  GLU A 277 " =    1.048
peak=    3.240 closest distance to " O   HOH Z 199 " =    2.435
peak=    3.240 closest distance to " CA  LYS A  48 " =    1.344
peak=    3.239 closest distance to " CA  LEU A   5 " =    0.978
peak=    3.239 closest distance to " CZ3 TRP A 150 " =    1.060
peak=    3.237 closest distance to " O   HOH Z 285 " =    1.944
peak=    3.233 closest distance to " CB  TRP A 179 " =    1.311
peak=    3.233 closest distance to " NZ  LYS A 117 " =    3.120
peak=    3.229 closest distance to " CG  MET A 185 " =    0.975
peak=    3.224 closest distance to " O   HOH Z  39 " =    2.271
peak=    3.223 closest distance to " O   ALA A 165 " =    1.208
peak=    3.222 closest distance to " O   HOH Z 188 " =    1.057
peak=    3.220 closest distance to " O   HOH Z 422 " =    3.704
peak=    3.220 closest distance to " CA  ALA A 165 " =    1.583
peak=    3.211 closest distance to " CA  ALA A   9 " =    1.284
peak=    3.210 closest distance to " O   HOH Z 303 " =    1.943
peak=    3.210 closest distance to " CB  ARG A  24 " =    1.050
peak=    3.207 closest distance to " O   HOH Z 337 " =    2.392
peak=    3.204 closest distance to " CA  THR A 246 " =    1.011
peak=    3.203 closest distance to " O   HOH Z 258 " =    3.006
peak=    3.203 closest distance to " CG2 VAL A 174 " =    1.351
peak=    3.199 closest distance to " O   HOH Z  38 " =    1.443
peak=    3.199 closest distance to " CB  THR A 235 " =    1.442
peak=    3.199 closest distance to " CA  LYS A 119 " =    1.019
peak=    3.192 closest distance to " O   HOH Z   1 " =    3.025
peak=    3.192 closest distance to " CZ2 TRP A 150 " =    1.316
peak=    3.191 closest distance to " O   HOH Z 364 " =    1.903
peak=    3.189 closest distance to " CD2 TYR A  30 " =    1.019
peak=    3.189 closest distance to " CB  ASP A 140 " =    0.790
peak=    3.184 closest distance to " CB  TYR A 247 " =    1.099
peak=    3.183 closest distance to " OG1 THR A 294 " =    2.185
peak=    3.183 closest distance to " CE  LYS A 119 " =    1.806
peak=    3.181 closest distance to " CD  ARG A  66 " =    1.396
peak=    3.180 closest distance to " O   HOH Z 276 " =    1.794
peak=    3.179 closest distance to " O   HOH Z 240 " =    2.289
peak=    3.161 closest distance to " O   HOH Z 335 " =    1.086
peak=    3.158 closest distance to " N   GLY A 302 " =    1.009
peak=    3.156 closest distance to " CB  ASP A 191 " =    1.295
peak=    3.156 closest distance to " O   HOH Z 350 " =    0.985
peak=    3.155 closest distance to " NH2 ARG A  36 " =    2.185
peak=    3.152 closest distance to " O   HOH Z 326 " =    1.681
peak=    3.151 closest distance to " O   HOH Z 345 " =    3.281
peak=    3.148 closest distance to " CA  GLY A  75 " =    0.943
peak=    3.147 closest distance to " O   HOH Z 359 " =    2.915
peak=    3.143 closest distance to " O   HOH Z  89 " =    3.488
peak=    3.143 closest distance to " OD2 ASP A 286 " =    2.709
peak=    3.137 closest distance to " O   HOH Z 246 " =    1.881
peak=    3.131 closest distance to " CD  ARG A  36 " =    0.944
peak=    3.129 closest distance to " CA  ARG A 195 " =    1.191
peak=    3.126 closest distance to " CB  PRO A 163 " =    0.955
peak=    3.123 closest distance to " O   HOH Z 178 " =    1.275
peak=    3.120 closest distance to " CG2 THR A  52 " =    1.356
peak=    3.112 closest distance to " O   HOH Z  89 " =    1.670
peak=    3.110 closest distance to " ND1 HIS A 207 " =    0.969
peak=    3.108 closest distance to " O   HOH Z  54 " =    0.983
peak=    3.105 closest distance to " O   HOH Z 202 " =    1.646
peak=    3.105 closest distance to " CB  THR A  31 " =    1.824
peak=    3.091 closest distance to " O   HOH Z 213 " =    1.727
peak=    3.085 closest distance to " N   LYS A 193 " =    1.082
peak=    3.084 closest distance to " O   HOH Z 156 " =    2.113
peak=    3.072 closest distance to " N   ALA A 299 " =    0.881
peak=    3.063 closest distance to " NH1AARG A 145 " =    1.152
peak=    3.060 closest distance to " CA  ASN A  60 " =    0.744
peak=    3.055 closest distance to " O   HOH Z 423 " =    1.553

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 233         
Filter by distance & map next to the model:
   mapped sites are within: 0.390 - 4.722
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 220 from: 233
   mapped sites are within: 0.707 - 4.722

peak=   -5.544 closest distance to " CA  SER A 164 " =    1.417
peak=   -5.152 closest distance to " CA  ALA A 114 " =    1.029
peak=   -5.134 closest distance to " CG2 VAL A 230 " =    0.820
peak=   -5.069 closest distance to " OG  SER A  32 " =    0.967
peak=   -4.754 closest distance to " CB  SER A  26 " =    0.952
peak=   -4.605 closest distance to " NH2 ARG A  36 " =    1.041
peak=   -4.573 closest distance to " O   HOH Z 159 " =    1.692
peak=   -4.304 closest distance to " N   GLY A  75 " =    1.205
peak=   -4.303 closest distance to " O   VAL A 121 " =    1.094
peak=   -4.240 closest distance to " N   VAL A  72 " =    0.728
peak=   -4.221 closest distance to " N   VAL A  67 " =    0.985
peak=   -4.215 closest distance to " O   HOH Z 196 " =    2.403
peak=   -4.175 closest distance to " O   HOH Z 159 " =    0.973
peak=   -4.171 closest distance to " O   HOH Z 151 " =    1.156
peak=   -4.132 closest distance to " CG1 VAL A 296 " =    0.973
peak=   -4.112 closest distance to " O   HOH Z  52 " =    2.037
peak=   -4.098 closest distance to " NH2 ARG A  66 " =    1.331
peak=   -4.079 closest distance to " O   HOH Z  46 " =    1.171
peak=   -4.074 closest distance to " CB  ALA A 100 " =    2.043
peak=   -4.064 closest distance to " O   HOH Z  69 " =    0.755
peak=   -4.061 closest distance to " O   HOH Z 221 " =    1.190
peak=   -4.035 closest distance to " CD2 LEU A 237 " =    2.391
peak=   -4.009 closest distance to " O   HOH Z 337 " =    4.722
peak=   -3.984 closest distance to " N   ARG A 275 " =    1.027
peak=   -3.974 closest distance to " CB  GLN A  73 " =    0.747
peak=   -3.964 closest distance to " CD  ARG A  14 " =    3.092
peak=   -3.957 closest distance to " CG  ASN A 284 " =    1.787
peak=   -3.945 closest distance to " CB  SER A  62 " =    2.123
peak=   -3.931 closest distance to " OD2 ASP A 171 " =    1.752
peak=   -3.923 closest distance to " OG  SER A  63 " =    1.182
peak=   -3.905 closest distance to " O   HOH Z 295 " =    0.707
peak=   -3.897 closest distance to " O   HOH Z 423 " =    3.228
peak=   -3.896 closest distance to " O   HOH Z 137 " =    1.073
peak=   -3.890 closest distance to " NE1 TRP A  85 " =    1.109
peak=   -3.878 closest distance to " CA  GLN A  58 " =    1.046
peak=   -3.847 closest distance to " O   HOH Z 150 " =    2.714
peak=   -3.841 closest distance to " O   HOH Z 130 " =    2.535
peak=   -3.833 closest distance to " O   HOH Z 166 " =    1.734
peak=   -3.829 closest distance to " O   GLN A  88 " =    0.863
peak=   -3.818 closest distance to " CD1 TRP A 179 " =    0.941
peak=   -3.810 closest distance to " CG2BVAL A  41 " =    2.478
peak=   -3.806 closest distance to " O   ALA A 161 " =    1.262
peak=   -3.782 closest distance to " N   ASP A 272 " =    1.412
peak=   -3.779 closest distance to " O   HOH Z 100 " =    0.904
peak=   -3.779 closest distance to " O   ALA A  34 " =    1.904
peak=   -3.778 closest distance to " ND1 HIS A  81 " =    0.900
peak=   -3.768 closest distance to " CD  GLU A 236 " =    0.998
peak=   -3.754 closest distance to " CD2 HIS A 115 " =    1.022
peak=   -3.741 closest distance to " N   PHE A  59 " =    0.915
peak=   -3.741 closest distance to " CB  SER A  62 " =    0.911
peak=   -3.717 closest distance to " CB  ALA A 291 " =    2.422
peak=   -3.698 closest distance to " CD2 PHE A  59 " =    2.563
peak=   -3.681 closest distance to " N   LEU A  25 " =    1.117
peak=   -3.671 closest distance to " O   PRO A 198 " =    1.216
peak=   -3.658 closest distance to " O   HOH Z 396 " =    1.880
peak=   -3.650 closest distance to " N   ASP A  65 " =    1.086
peak=   -3.648 closest distance to " O   ARG A  56 " =    0.860
peak=   -3.646 closest distance to " O   HOH Z 422 " =    2.151
peak=   -3.645 closest distance to " O   HOH Z  46 " =    1.007
peak=   -3.644 closest distance to " NH2 ARG A  79 " =    1.620
peak=   -3.635 closest distance to " C   ASN A 285 " =    2.496
peak=   -3.634 closest distance to " OD2 ASP A 270 " =    1.055
peak=   -3.628 closest distance to " C   ALA A 299 " =    0.927
peak=   -3.619 closest distance to " O   HOH Z   7 " =    1.678
peak=   -3.619 closest distance to " CD  GLN A  88 " =    2.529
peak=   -3.606 closest distance to " CD1 LEU A   5 " =    1.233
peak=   -3.600 closest distance to " OG ASER A 258 " =    1.070
peak=   -3.598 closest distance to " CZ  TYR A  30 " =    1.057
peak=   -3.594 closest distance to " O   HOH Z  92 " =    1.166
peak=   -3.591 closest distance to " CE3 TRP A  85 " =    2.401
peak=   -3.581 closest distance to " CG  TYR A 169 " =    2.070
peak=   -3.571 closest distance to " OD1 ASP A 107 " =    1.423
peak=   -3.571 closest distance to " OD1 ASP A 298 " =    0.839
peak=   -3.568 closest distance to " OG1 THR A  82 " =    1.382
peak=   -3.567 closest distance to " CB  SER A 276 " =    1.064
peak=   -3.566 closest distance to " CG2 ILE A  49 " =    2.572
peak=   -3.563 closest distance to " O   GLN A  11 " =    0.898
peak=   -3.561 closest distance to " O   HOH Z 193 " =    1.244
peak=   -3.560 closest distance to " O   HOH Z 314 " =    2.571
peak=   -3.558 closest distance to " CD  GLN A  77 " =    0.877
peak=   -3.556 closest distance to " O   PRO A  54 " =    1.473
peak=   -3.547 closest distance to " CD1 LEU A  96 " =    2.058
peak=   -3.545 closest distance to " N   SER A   3 " =    1.318
peak=   -3.538 closest distance to " O   HOH Z 380 " =    4.229
peak=   -3.537 closest distance to " O   HOH Z 130 " =    0.763
peak=   -3.535 closest distance to " OD1 ASN A 301 " =    0.883
peak=   -3.532 closest distance to " O   LYS A 289 " =    3.121
peak=   -3.527 closest distance to " O   SER A   3 " =    1.023
peak=   -3.520 closest distance to " OH  TYR A 169 " =    0.808
peak=   -3.517 closest distance to " O   THR A  52 " =    1.948
peak=   -3.501 closest distance to " CG  GLU A   2 " =    1.105
peak=   -3.491 closest distance to " C   LEU A 101 " =    1.051
peak=   -3.477 closest distance to " O   HOH Z 222 " =    1.201
peak=   -3.474 closest distance to " O   THR A  31 " =    1.609
peak=   -3.473 closest distance to " N   PRO A 163 " =    0.846
peak=   -3.470 closest distance to " N   VAL A  67 " =    0.752
peak=   -3.468 closest distance to " O   GLN A  73 " =    2.566
peak=   -3.456 closest distance to " O   HOH Z  30 " =    2.390
peak=   -3.451 closest distance to " O   HOH Z 132 " =    1.098
peak=   -3.445 closest distance to " CG  PRO A 163 " =    1.274
peak=   -3.444 closest distance to " O   TRP A 150 " =    1.118
peak=   -3.441 closest distance to " CG  PRO A 243 " =    1.369
peak=   -3.439 closest distance to " O   HOH Z 141 " =    0.809
peak=   -3.437 closest distance to " CD  ARG A 259 " =    1.738
peak=   -3.432 closest distance to " CD1 ILE A 263 " =    2.290
peak=   -3.423 closest distance to " O   ASP A 107 " =    1.214
peak=   -3.418 closest distance to " CG  ASP A  50 " =    1.999
peak=   -3.415 closest distance to " O   HOH Z 198 " =    0.943
peak=   -3.391 closest distance to " O   HOH Z  29 " =    0.718
peak=   -3.387 closest distance to " O   HOH Z  13 " =    1.259
peak=   -3.383 closest distance to " O   THR A   4 " =    1.111
peak=   -3.381 closest distance to " C   LEU A   5 " =    1.266
peak=   -3.378 closest distance to " CG2 THR A 221 " =    2.436
peak=   -3.377 closest distance to " O   HOH Z 427 " =    0.803
peak=   -3.375 closest distance to " OG ASER A 134 " =    0.977
peak=   -3.369 closest distance to " O   HOH Z 281 " =    2.993
peak=   -3.368 closest distance to " O   ALA A   1 " =    2.175
peak=   -3.367 closest distance to " CG  ARG A 138 " =    1.064
peak=   -3.367 closest distance to " CA  ALA A 137 " =    2.668
peak=   -3.367 closest distance to " O   HOH Z  50 " =    0.901
peak=   -3.364 closest distance to " CD2 TYR A 293 " =    1.881
peak=   -3.361 closest distance to " CE3 TRP A  70 " =    1.705
peak=   -3.358 closest distance to " O   HOH Z 256 " =    1.314
peak=   -3.344 closest distance to " N   GLN A  55 " =    1.759
peak=   -3.342 closest distance to " CG  ASP A 162 " =    1.383
peak=   -3.342 closest distance to " O   HOH Z 134 " =    2.060
peak=   -3.342 closest distance to " CG  LEU A   5 " =    0.856
peak=   -3.340 closest distance to " CA  ASN A  69 " =    1.390
peak=   -3.336 closest distance to " CB  ALA A  64 " =    2.181
peak=   -3.326 closest distance to " O   HOH Z 142 " =    2.559
peak=   -3.319 closest distance to " CD1 PHE A  59 " =    1.674
peak=   -3.316 closest distance to " CB  ARG A  66 " =    1.500
peak=   -3.313 closest distance to " OXT GLY A 302 " =    3.223
peak=   -3.313 closest distance to " CD1 TYR A 247 " =    2.567
peak=   -3.309 closest distance to " CB  TYR A  15 " =    2.326
peak=   -3.307 closest distance to " OD2 ASP A 132 " =    1.899
peak=   -3.304 closest distance to " CG2 THR A 251 " =    1.339
peak=   -3.302 closest distance to " O   ASP A 298 " =    1.055
peak=   -3.299 closest distance to " CB  LYS A 166 " =    2.535
peak=   -3.297 closest distance to " O   HOH Z 146 " =    1.317
peak=   -3.295 closest distance to " OE1 GLN A 223 " =    2.483
peak=   -3.294 closest distance to " O   HOH Z 215 " =    0.835
peak=   -3.294 closest distance to " CA  ALA A   1 " =    1.192
peak=   -3.294 closest distance to " O   HOH Z 275 " =    1.450
peak=   -3.290 closest distance to " O   LYS A 289 " =    0.840
peak=   -3.280 closest distance to " C   GLY A  91 " =    1.570
peak=   -3.274 closest distance to " O   GLY A 267 " =    1.979
peak=   -3.273 closest distance to " O   HOH Z 414 " =    1.997
peak=   -3.272 closest distance to " OD2 ASP A 298 " =    2.226
peak=   -3.268 closest distance to " OG  SER A 206 " =    1.496
peak=   -3.268 closest distance to " N   GLY A  17 " =    1.961
peak=   -3.264 closest distance to " CD  PRO A 163 " =    1.791
peak=   -3.261 closest distance to " O   GLN A  55 " =    0.849
peak=   -3.261 closest distance to " CA  VAL A 121 " =    1.025
peak=   -3.254 closest distance to " O   HOH Z 384 " =    1.201
peak=   -3.244 closest distance to " O   HOH Z 289 " =    1.559
peak=   -3.239 closest distance to " C   THR A 279 " =    0.978
peak=   -3.235 closest distance to " C   THR A 264 " =    1.456
peak=   -3.234 closest distance to " O   HOH Z 390 " =    1.087
peak=   -3.231 closest distance to " O   HOH Z 210 " =    1.743
peak=   -3.221 closest distance to " O   HOH Z 266 " =    4.532
peak=   -3.220 closest distance to " CD2 PHE A  61 " =    1.842
peak=   -3.219 closest distance to " CG AARG A 102 " =    2.012
peak=   -3.218 closest distance to " ND2 ASN A 285 " =    2.339
peak=   -3.209 closest distance to " O   HOH Z 227 " =    0.900
peak=   -3.202 closest distance to " O   HOH Z 428 " =    2.832
peak=   -3.194 closest distance to " O   LEU A 255 " =    1.651
peak=   -3.183 closest distance to " O   HOH Z 316 " =    2.060
peak=   -3.181 closest distance to " CB  ALA A 227 " =    2.438
peak=   -3.180 closest distance to " O   HOH Z 124 " =    4.087
peak=   -3.179 closest distance to " C   SER A  28 " =    1.005
peak=   -3.174 closest distance to " CB  ASN A  69 " =    0.975
peak=   -3.173 closest distance to " O   PHE A  38 " =    1.129
peak=   -3.173 closest distance to " O   HOH Z 325 " =    1.484
peak=   -3.168 closest distance to " O   HOH Z  37 " =    1.197
peak=   -3.166 closest distance to " C   VAL A 265 " =    1.059
peak=   -3.165 closest distance to " O   HOH Z 124 " =    1.301
peak=   -3.161 closest distance to " N   GLN A  11 " =    2.172
peak=   -3.160 closest distance to " O   HOH Z 377 " =    2.106
peak=   -3.160 closest distance to " O   HOH Z 274 " =    2.563
peak=   -3.142 closest distance to " O   HOH Z 350 " =    0.816
peak=   -3.142 closest distance to " O   ARG A  66 " =    1.520
peak=   -3.139 closest distance to " CA  GLY A  98 " =    1.736
peak=   -3.139 closest distance to " CA  VAL A 197 " =    0.984
peak=   -3.138 closest distance to " CB  LYS A  76 " =    2.015
peak=   -3.133 closest distance to " O   HOH Z  92 " =    1.119
peak=   -3.133 closest distance to " CB  GLU A 277 " =    2.468
peak=   -3.133 closest distance to " O   HOH Z  31 " =    2.334
peak=   -3.132 closest distance to " O   HOH Z 186 " =    1.710
peak=   -3.130 closest distance to " CD  ARG A 138 " =    2.675
peak=   -3.124 closest distance to " CA  LYS A 117 " =    1.071
peak=   -3.121 closest distance to " O   HOH Z 186 " =    1.453
peak=   -3.119 closest distance to " CD  ARG A 269 " =    2.563
peak=   -3.114 closest distance to " O   HOH Z 122 " =    0.710
peak=   -3.110 closest distance to " O   HOH Z 109 " =    0.934
peak=   -3.108 closest distance to " CG  GLU A   2 " =    1.525
peak=   -3.108 closest distance to " N   THR A 235 " =    1.242
peak=   -3.107 closest distance to " O   LEU A 282 " =    1.990
peak=   -3.107 closest distance to " O   SER A  32 " =    1.510
peak=   -3.102 closest distance to " O   HOH Z 340 " =    1.538
peak=   -3.102 closest distance to " CA  SER A 276 " =    1.360
peak=   -3.101 closest distance to " O   HOH Z  53 " =    1.988
peak=   -3.097 closest distance to " OD2 ASP A  65 " =    1.413
peak=   -3.091 closest distance to " SD  MET A  93 " =    1.782
peak=   -3.068 closest distance to " CD2 TYR A 169 " =    1.902
peak=   -3.067 closest distance to " O   HOH Z 232 " =    1.997
peak=   -3.065 closest distance to " N   GLY A 302 " =    1.564
peak=   -3.064 closest distance to " O   GLN A  58 " =    0.986
peak=   -3.060 closest distance to " CG  PHE A 130 " =    1.781
peak=   -3.057 closest distance to " O   HOH Z 435 " =    2.337
peak=   -3.056 closest distance to " O   HOH Z 121 " =    3.514
peak=   -3.054 closest distance to " CB  ASP A 124 " =    2.061
peak=   -3.053 closest distance to " O   HOH Z  48 " =    3.602
peak=   -3.045 closest distance to " CE2 TRP A 274 " =    0.936
peak=   -3.045 closest distance to " CD1 LEU A 228 " =    2.476
peak=   -3.041 closest distance to " OG  SER A  87 " =    1.536
peak=   -3.038 closest distance to " CD2 LEU A 143 " =    2.511
peak=   -3.035 closest distance to " N   GLN A  73 " =    1.573
peak=   -3.033 closest distance to " O   ALA A 161 " =    1.837
peak=   -3.030 closest distance to " O   HOH Z 424 " =    1.644

================= 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    :  0.5163 0.5147   6.314131e+00   6.304299e+00
   1_bss:  0.5094 0.5051   6.312438e+00   6.300443e+00
   1_xyz:  0.4584 0.4776   6.261763e+00   6.279331e+00
   1_adp:  0.4242 0.4767   6.225643e+00   6.274579e+00
   1_occ:  0.4239 0.4766   6.225003e+00   6.274748e+00
   2_bss:  0.4224 0.4744   6.226452e+00   6.274913e+00
   2_xyz:  0.3812 0.4478   6.162028e+00   6.249244e+00
   2_adp:  0.3725 0.4431   6.155954e+00   6.245120e+00
   2_occ:  0.3724 0.4438   6.155658e+00   6.245306e+00
   3_bss:  0.3719 0.4414   6.155426e+00   6.244824e+00
   3_xyz:  0.3223 0.3991   6.054592e+00   6.179194e+00
   3_adp:  0.3074 0.3922   6.028873e+00   6.167427e+00
   3_occ:  0.3073 0.3920   6.028292e+00   6.166929e+00
   4_bss:  0.3063 0.3902   6.025952e+00   6.164129e+00
   4_xyz:  0.2405 0.3090   5.814593e+00   5.995324e+00
   4_adp:  0.2075 0.2802   5.705361e+00   5.920438e+00
   4_occ:  0.2073 0.2799   5.704357e+00   5.919438e+00
   5_bss:  0.2074 0.2793   5.702870e+00   5.918142e+00
   5_xyz:  0.1782 0.2479   5.570359e+00   5.799311e+00
   5_adp:  0.1727 0.2238   5.513624e+00   5.709382e+00
   5_occ:  0.1723 0.2234   5.512921e+00   5.708595e+00
   5_bss:  0.1726 0.2234   5.515455e+00   5.709698e+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:  0.378  50.000   5.103  10.273   7.179   0.000   0.000   0.000
   1_xyz:  0.378  50.000   5.103  10.273   7.179   0.000   0.000   0.000
   1_adp:  0.378  50.000   5.103  10.273   7.179   0.000   0.000   0.000
   1_occ:  0.378  50.000   5.103  10.273   7.179   0.000   0.000   0.000
   2_bss:  0.318  50.000   1.962   5.703   4.064   0.000   0.000   0.000
   2_xyz:  0.318  50.000   1.962   5.703   4.064   0.000   0.000   0.000
   2_adp:  0.318  50.000   1.962   5.703   4.064   0.000   0.000   0.000
   2_occ:  0.318  50.000   1.962   5.703   4.064   0.000   0.000   0.000
   3_bss:  0.317  50.000   0.794   3.714   2.145   0.000   0.000   0.000
   3_xyz:  0.317  50.000   0.794   3.714   2.145   0.000   0.000   0.000
   3_adp:  0.317  50.000   0.794   3.714   2.145   0.000   0.000   0.000
   3_occ:  0.317  50.000   0.794   3.714   2.145   0.000   0.000   0.000
   4_bss:  0.319  44.949  -0.211   2.433   0.826   0.000   0.000   0.000
   4_xyz:  0.319  44.949  -0.211   2.433   0.826   0.000   0.000   0.000
   4_adp:  0.319  44.949  -0.211   2.433   0.826   0.000   0.000   0.000
   4_occ:  0.319  44.949  -0.211   2.433   0.826   0.000   0.000   0.000
   5_bss:  0.324  55.174  -0.520   1.346   0.334   0.000   0.000   0.000
   5_xyz:  0.324  55.174  -0.520   1.346   0.334   0.000   0.000   0.000
   5_adp:  0.324  55.174  -0.520   1.346   0.334   0.000   0.000   0.000
   5_occ:  0.324  55.174  -0.520   1.346   0.334   0.000   0.000   0.000
   5_bss:  0.328  51.190  -1.175   0.528  -0.299   0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  67.334 0.2981  0.3570    85595.448
   1_bss:  67.294 0.2970  0.4316    83382.119
   1_xyz:  62.866 0.3536  0.5044    73459.711
   1_adp:  61.605 0.3699  0.6090    72011.180
   1_occ:  61.569 0.3703  0.6085    71958.891
   2_bss:  61.432 0.3721  0.5492    71781.277
   2_xyz:  54.959 0.4560  0.6856    62662.217
   2_adp:  53.603 0.4737  0.7270    61467.670
   2_occ:  53.614 0.4735  0.7260    61453.557
   3_bss:  53.426 0.4758  0.6899    61065.298
   3_xyz:  45.287 0.5777  0.8291    46580.629
   3_adp:  44.145 0.5917  0.8409    44629.068
   3_occ:  44.120 0.5919  0.8409    44541.406
   4_bss:  43.903 0.5943  0.8089    43988.333
   4_xyz:  33.185 0.7208  0.9455    26411.236
   4_adp:  29.558 0.7615  0.9523    21754.368
   4_occ:  29.524 0.7619  0.9523    21685.693
   5_bss:  29.409 0.7630  0.9331    21513.262
   5_xyz:  25.025 0.8098  0.9669    16034.526
   5_adp:  21.885 0.8431  0.9831    13108.748
   5_occ:  21.875 0.8432  0.9833    13103.569
   5_bss:  21.878 0.8433  0.9597    13138.742
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3538e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3538e+01
   1_xyz:   1.863  0.014  0.111 18.564  0.007  4.106   1.6912e-01
   1_adp:   1.863  0.014  0.111 18.564  0.007  4.106   1.6912e-01
   1_occ:   1.863  0.014  0.111 18.564  0.007  4.106   1.6912e-01
   2_bss:   1.863  0.014  0.111 18.564  0.007  4.106   1.6912e-01
   2_xyz:   1.296  0.009  0.082 17.463  0.005  4.105   1.0665e-01
   2_adp:   1.296  0.009  0.082 17.463  0.005  4.105   1.0665e-01
   2_occ:   1.296  0.009  0.082 17.463  0.005  4.105   1.0665e-01
   3_bss:   1.296  0.009  0.082 17.463  0.005  4.105   1.0665e-01
   3_xyz:   1.300  0.009  0.089 16.316  0.005  4.108   9.8731e-02
   3_adp:   1.300  0.009  0.089 16.316  0.005  4.108   9.8731e-02
   3_occ:   1.300  0.009  0.089 16.316  0.005  4.108   9.8731e-02
   4_bss:   1.300  0.009  0.089 16.316  0.005  4.108   9.8731e-02
   4_xyz:   1.407  0.012  0.097 16.473  0.006  4.110   1.1924e-01
   4_adp:   1.407  0.012  0.097 16.473  0.006  4.110   1.1924e-01
   4_occ:   1.407  0.012  0.097 16.473  0.006  4.110   1.1924e-01
   5_bss:   1.407  0.012  0.097 16.473  0.006  4.110   1.1924e-01
   5_xyz:   0.978  0.006  0.069 15.469  0.004  4.119   6.3267e-02
   5_adp:   0.978  0.006  0.069 15.469  0.004  4.119   6.3267e-02
   5_occ:   0.978  0.006  0.069 15.469  0.004  4.119   6.3267e-02
   5_bss:   0.978  0.006  0.069 15.469  0.004  4.119   6.3267e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.534   6.9339e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.534   6.9339e+00
   1_xyz:  15.787  0.133  0.544 88.043  0.051  2.074   1.0906e-01
   1_adp:  15.787  0.133  0.544 88.043  0.051  2.074   1.0906e-01
   1_occ:  15.787  0.133  0.544 88.043  0.051  2.074   1.0906e-01
   2_bss:  15.787  0.133  0.544 88.043  0.051  2.074   1.0906e-01
   2_xyz:   9.370  0.089  0.269 87.636  0.042  1.998   6.6652e-02
   2_adp:   9.370  0.089  0.269 87.636  0.042  1.998   6.6652e-02
   2_occ:   9.370  0.089  0.269 87.636  0.042  1.998   6.6652e-02
   3_bss:   9.370  0.089  0.269 87.636  0.042  1.998   6.6652e-02
   3_xyz:  10.889  0.113  0.308 80.045  0.041  2.141   7.3570e-02
   3_adp:  10.889  0.113  0.308 80.045  0.041  2.141   7.3570e-02
   3_occ:  10.889  0.113  0.308 80.045  0.041  2.141   7.3570e-02
   4_bss:  10.889  0.113  0.308 80.045  0.041  2.141   7.3570e-02
   4_xyz:   7.568  0.065  0.328 80.534  0.033  1.833   1.0597e-01
   4_adp:   7.568  0.065  0.328 80.534  0.033  1.833   1.0597e-01
   4_occ:   7.568  0.065  0.328 80.534  0.033  1.833   1.0597e-01
   5_bss:   7.568  0.065  0.328 80.534  0.033  1.833   1.0597e-01
   5_xyz:   7.530  0.039  0.248 88.691  0.041  2.271   7.9790e-02
   5_adp:   7.530  0.039  0.248 88.691  0.041  2.271   7.9790e-02
   5_occ:   7.530  0.039  0.248 88.691  0.041  2.271   7.9790e-02
   5_bss:   7.530  0.039  0.248 88.691  0.041  2.271   7.9790e-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: 111.59   0.00  17.93  98.75   0.00  16.43 111.59   0.00  26.11
   1_occ: 111.59   0.00  17.93  98.75   0.00  16.43 111.59   0.00  26.11
   2_bss: 111.59   0.00  17.93  98.75   0.00  16.43 111.59   0.00  26.11
   2_xyz: 111.59   0.00  17.93  98.75   0.00  16.43 111.59   0.00  26.11
   2_adp: 106.08   0.00  17.21  83.31   0.00  15.57 106.08   0.00  26.18
   2_occ: 106.08   0.00  17.21  83.31   0.00  15.57 106.08   0.00  26.18
   3_bss: 106.08   0.00  17.21  83.31   0.00  15.57 106.08   0.00  26.18
   3_xyz: 106.08   0.00  17.21  83.31   0.00  15.57 106.08   0.00  26.18
   3_adp: 104.64   0.00  17.14  82.44   0.00  14.94 104.64   1.32  29.16
   3_occ: 104.64   0.00  17.14  82.44   0.00  14.94 104.64   1.32  29.16
   4_bss: 104.64   0.00  17.14  82.44   0.00  14.94 104.64   1.32  29.16
   4_xyz: 104.64   0.00  17.14  82.44   0.00  14.94 104.64   1.32  29.16
   4_adp: 111.61   0.00  18.75 111.19   0.00  13.81 111.61   3.97  45.65
   4_occ: 111.61   0.00  18.75 111.19   0.00  13.81 111.61   3.97  45.65
   5_bss: 111.61   0.00  18.75 111.19   0.00  13.81 111.61   3.97  45.65
   5_xyz: 111.61   0.00  18.75 111.19   0.00  13.81 111.61   3.97  45.65
   5_adp: 101.38   0.00  16.84 101.20   0.00  12.22 101.38   5.38  42.01
   5_occ: 101.38   0.00  16.84 101.20   0.00  12.22 101.38   5.38  42.01
   5_bss: 101.38   0.00  16.85 101.21   0.00  12.23 101.38   5.38  42.01
------------------------------------------------------------------------
 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:    1.358    0.035    0.421
   1_adp:    1.358    0.035    0.421
   1_occ:    1.358    0.035    0.421
   2_bss:    1.358    0.035    0.421
   2_xyz:    2.339    0.030    0.570
   2_adp:    2.339    0.030    0.570
   2_occ:    2.339    0.030    0.570
   3_bss:    2.339    0.030    0.570
   3_xyz:    1.909    0.054    0.700
   3_adp:    1.909    0.054    0.700
   3_occ:    1.909    0.054    0.700
   4_bss:    1.909    0.054    0.700
   4_xyz:    2.216    0.029    0.919
   4_adp:    2.216    0.029    0.919
   4_occ:    2.216    0.029    0.919
   5_bss:    2.216    0.029    0.919
   5_xyz:    2.058    0.077    0.952
   5_adp:    2.058    0.077    0.952
   5_occ:    2.058    0.077    0.952
   5_bss:    2.058    0.077    0.952
------------------------------------------------------------------------

CPU time actual refinement: 298.55


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_594/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_594/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_594/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_594/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_594/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 298.42 
  Macro-tasks:
    bulk solvent and scale       = 30.03  
    individual site refinement   = 136.67 
    weights calculation          = 27.15  
    collect and process          = 5.22   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 199.18 
  Micro-tasks:
    mask                            = 2.58   
    f_calc                          = 96.48  
    alpha_beta                      = 7.00   
    target                          = 0.98   
    gradients_wrt_atomic_parameters = 106.45 
    fmodel                         = 5.26   
    r_factors                      = 0.16   
    phase_errors                   = 7.78   
    foms                           = 0.22   
    TOTAL for micro-tasks          = 226.91 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.178 micro seconds
Total CPU time: 5.17 minutes
from_scatterers_fft:    637 calls, 96.14 s
gradients_fft:          581 calls, 94.90 s

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

# Date 2008-01-16 Time 01:57:07 PST -0800 (1200477427.43 s)
Start R-work = 0.5163, R-free = 0.5147 (no bulk solvent and anisotropic scale)
Final R-work = 0.1884, R-free = 0.2407 (no bulk solvent and anisotropic scale)

Start R-work = 0.5094, R-free = 0.5051
Final R-work = 0.1726, R-free = 0.2234