# Date 2008-01-16 Time 01:34:33 PST -0800 (1200476073.67 s)
#phil __OFF__

Command line arguments: "../484.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 25652
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 484

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (69.8988, 45.7567, 84.2302, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

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


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.8988, 45.7567, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8359 1.95037
Completeness in resolution range: 0.966976
Completeness with d_max=infinity: 0.964026

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.8359
                             d_min =   1.9504

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.8988, 45.7567, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8359 1.95037
Completeness in resolution range: 0.966976
Completeness with d_max=infinity: 0.964026

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.8363 -  4.1737 [2122/2147]  1912   210   9.9%
  bin  2:  4.1737 -  3.3250 [2048/2068]  1843   205  10.0%
  bin  3:  3.3250 -  2.9083 [2019/2038]  1814   205  10.2%
  bin  4:  2.9083 -  2.6441 [1994/2024]  1798   196   9.8%
  bin  5:  2.6441 -  2.4555 [1987/2006]  1793   194   9.8%
  bin  6:  2.4555 -  2.3113 [1992/2017]  1788   204  10.2%
  bin  7:  2.3113 -  2.1959 [1937/1965]  1741   196  10.1%
  bin  8:  2.1959 -  2.1006 [1980/2016]  1780   200  10.1%
  bin  9:  2.1006 -  2.0199 [1951/1993]  1755   196  10.0%
  bin 10:  2.0199 -  1.9504 [1559/1984]  1406   153   9.8%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_484/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.38 -     2.09: 27
        2.09 -     2.79: 750
        2.79 -     3.49: 4659
        3.49 -     4.20: 9551
        4.20 -     4.90: 14144
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 110 " - " O   HOH Z 355 "  1.384 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 271 " - " O   HOH Z 342 "  1.414 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 204 " - " O   HOH Z 296 "  1.543 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  52 " - " O   HOH Z 183 "  1.658 3.040 -x+1,y+1/2,-z+1/2
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  ... (remaining 29126 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_484/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_484/model_refine_001.geo

CPU time processing inputs: 9.18


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 69.89875 45.75675 84.23025 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 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5177   r_free= 0.5277   ksol= 0.00   Bsol= 0.00   scale= 0.777    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.00 A                  |
| x-ray target function (ml) for work reflections: 6.312768                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8363 -  4.6553 0.99   1386  155 0.4516 0.4770      6.6775        6.74|
|  2:  4.6553 -  3.7141 0.99   1331  146 0.4786 0.4679      6.8887      6.8636|
|  3:  3.7141 -  3.2503 0.99   1299  142 0.4974 0.4849      6.7544      6.8175|
|  4:  3.2503 -  2.9556 0.99   1294  153 0.5098 0.4634      6.5909       6.525|
|  5:  2.9556 -  2.7452 0.99   1290  138 0.5397 0.5597      6.4068      6.4033|
|  6:  2.7452 -  2.5843 0.99   1283  141 0.5349 0.5933      6.3062      6.2753|
|  7:  2.5843 -  2.4555 0.99   1277  135 0.5333 0.5284      6.2626      6.2422|
|  8:  2.4555 -  2.3490 0.98   1269  151 0.5601 0.5494      6.1968      6.1749|
|  9:  2.3490 -  2.2589 0.98   1243  138 0.5404 0.5859      6.1423       6.168|
| 10:  2.2589 -  2.1812 1.00   1294  140 0.5493 0.5733      6.1274      6.1552|
| 11:  2.1812 -  2.1132 0.97   1254  141 0.5309 0.5388      6.0596      6.0687|
| 12:  2.1132 -  2.0529 0.98   1251  139 0.5297 0.5900      5.9893      6.0401|
| 13:  2.0529 -  1.9990 1.00   1263  137 0.5514 0.5208      5.8979      5.8427|
| 14:  1.9990 -  1.9504 0.70    896  103 0.5704 0.5119      5.8561      5.7768|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8363 -  4.6553  1386   155  0.53  48.81   0.77     0.59     126100.63|
|  2:  4.6553 -  3.7141  1331   146  0.56  46.63   0.83     0.66     168129.29|
|  3:  3.7141 -  3.2503  1299   142  0.46  55.33   0.82     0.61     168300.49|
|  4:  3.2503 -  2.9556  1294   153  0.37  61.66   0.79     0.49     138545.13|
|  5:  2.9556 -  2.7452  1290   138  0.28  68.65   0.73     0.37     103530.51|
|  6:  2.7452 -  2.5843  1283   141  0.24  71.75   0.72     0.29      87983.52|
|  7:  2.5843 -  2.4555  1277   135  0.17  76.93   0.74     0.20      78414.47|
|  8:  2.4555 -  2.3490  1269   151  0.13  80.58   0.73     0.16      73759.53|
|  9:  2.3490 -  2.2589  1243   138  0.12  81.09   0.72     0.14      66429.18|
| 10:  2.2589 -  2.1812  1294   140  0.13  80.67   0.75     0.15      60157.95|
| 11:  2.1812 -  2.1132  1254   141  0.10  82.17   0.78     0.13      56720.46|
| 12:  2.1132 -  2.0529  1251   139  0.12  80.78   0.80     0.16      51714.25|
| 13:  2.0529 -  1.9990  1263   137  0.17  77.33   0.74     0.23      43232.34|
| 14:  1.9990 -  1.9504   896   103  0.29  68.59   0.72     0.34      30591.86|
|alpha:            min =        0.13 max =            0.66 mean =         0.33|
|beta:             min =    30591.86 max =       168300.49 mean =     91598.37|
|figures of merit: min =        0.00 max =            1.00 mean =         0.27|
|phase err.(work): min =        0.00 max =           89.99 mean =        69.82|
|phase err.(test): min =        0.00 max =           89.99 mean =        70.22|
|-----------------------------------------------------------------------------|

============================== 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 = 36.838995             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.299   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.488015              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 84.210   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.126 -  1.504:        5 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.504 -  1.881:       28 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.881 -  2.258:      165 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.258 -  2.636:      665 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.636 -  3.013:     1480 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.013 -  3.391:     2657 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.391 -  3.768:     4045 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.768 -  4.145:     5259 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.145 -  4.523:     6805 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.523 -  4.900:     8082 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       52.523 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.086    4.900  1.126 |       2.904 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.239)------------------------------------------|
|    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 = 11.239)------------------------------------------|
|    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 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5203   r_free= 0.5282   ksol= 0.00   Bsol= 0.00   scale= 0.748    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.01 A                  |
| x-ray target function (ml) for work reflections: 6.312581                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5101   r_free= 0.5153   ksol= 0.39   Bsol= 4.66   scale= 0.943    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.50,8.18,7.96,0.00,0.00,0.00); trace/3= 7.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.04 A                  |
| x-ray target function (ml) for work reflections: 6.308412                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 28.240291             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.917   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.913099              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.944   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5101      final r-factor (work) = 0.4661          |
| start r-factor (free) = 0.5153      final r-factor (free) = 0.4963          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 141.6134 = 28.24 * 0.50 * 6.3095 + 1.00 * 52.5230                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 88.8063 = 28.24 * 0.50 * 6.2776 + 1.00 * 0.1655                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4661      final r-factor (work) = 0.4285          |
| start r-factor (free) = 0.4963      final r-factor (free) = 0.4955          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 18.3017 = 2.91 * 1.00 * 6.2776 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 18.2192 = 2.91 * 1.00 * 6.2445 + 1.00 * 0.0282                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.239)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    113.13  17.84    None  None   None       |
|    all(noH): 2823   0      0.00    113.13  17.84    None  None   None       |
|    Sol.    : 438    0      0.00    113.13  21.65    None  None   None       |
|    Mac.    : 2385   0      0.00    93.99   17.14    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 -  11.313: 1054   |   5:    56.566 -  67.879:   28        |
|      1:    11.313 -  22.626:  916   |   6:    67.879 -  79.192:   10        |
|      2:    22.626 -  33.939:  491   |   7:    79.192 -  90.505:    3        |
|      3:    33.939 -  45.253:  225   |   8:    90.505 - 101.818:    2        |
|      4:    45.253 -  56.566:   93   |   9:   101.818 - 113.131:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4285 r_free = 0.4955             target_work(ml) = 6.236         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4281 r_free = 0.4958             target_work(ml) = 6.237         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       26 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4281   r_free= 0.4958   ksol= 0.39   Bsol= 4.66   scale= 1.095    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.50,8.18,7.96,0.00,0.00,0.00); trace/3= 7.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.236720                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4278   r_free= 0.4944   ksol= 0.37   Bsol= 32.59   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.43,4.85,5.58,0.00,0.00,0.00); trace/3= 4.62                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.237287                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.663839             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.896  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.192666              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.733  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4278      final r-factor (work) = 0.3932          |
| start r-factor (free) = 0.4944      final r-factor (free) = 0.4724          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.8126 = 13.66 * 0.50 * 6.2423 + 1.00 * 0.1655                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.5036 = 13.66 * 0.50 * 6.2067 + 1.00 * 0.0998                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3932      final r-factor (work) = 0.3863          |
| start r-factor (free) = 0.4724      final r-factor (free) = 0.4708          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.4313 = 1.19 * 1.00 * 6.2067 + 1.00 * 0.0287                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.3930 = 1.19 * 1.00 * 6.1854 + 1.00 * 0.0159                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.239)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    117.01  16.92    None  None   None       |
|    all(noH): 2823   0      0.00    117.01  16.92    None  None   None       |
|    Sol.    : 438    0      0.00    117.01  21.37    None  None   None       |
|    Mac.    : 2385   0      0.00    96.59   16.11    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 -  11.702: 1091   |   5:    58.507 -  70.209:   14        |
|      1:    11.702 -  23.403: 1073   |   6:    70.209 -  81.910:    6        |
|      2:    23.403 -  35.104:  443   |   7:    81.910 -  93.611:    1        |
|      3:    35.104 -  46.806:  158   |   8:    93.611 - 105.313:    2        |
|      4:    46.806 -  58.507:   34   |   9:   105.313 - 117.014:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3863 r_free = 0.4708             target_work(ml) = 6.181         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       26 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3862 r_free = 0.4706             target_work(ml) = 6.181         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       31 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3862   r_free= 0.4706   ksol= 0.37   Bsol= 32.59   scale= 1.071   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.43,4.85,5.58,0.00,0.00,0.00); trace/3= 4.62                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.73 A                  |
| x-ray target function (ml) for work reflections: 6.180542                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3866   r_free= 0.4699   ksol= 0.35   Bsol= 32.59   scale= 1.035   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.55,3.37,3.91,0.00,0.00,0.00); trace/3= 3.28                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.73 A                  |
| x-ray target function (ml) for work reflections: 6.181013                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.266377             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.535   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 5.414709              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 154.677  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3866      final r-factor (work) = 0.3458          |
| start r-factor (free) = 0.4699      final r-factor (free) = 0.4301          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.2148 = 14.27 * 0.50 * 6.1845 + 1.00 * 0.0995                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.9275 = 14.27 * 0.50 * 6.1434 + 1.00 * 0.1056                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3458      final r-factor (work) = 0.3199          |
| start r-factor (free) = 0.4301      final r-factor (free) = 0.4188          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 33.2802 = 5.41 * 1.00 * 6.1434 + 1.00 * 0.0156                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 32.9107 = 5.41 * 1.00 * 6.0713 + 1.00 * 0.0362                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.239)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    136.08  19.37    None  None   None       |
|    all(noH): 2823   0      0.00    136.08  19.37    None  None   None       |
|    Sol.    : 438    0      0.00    135.47  29.90    None  None   None       |
|    Mac.    : 2385   0      0.00    136.08  17.43    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 -  13.608: 1341   |   5:    68.038 -  81.646:   30        |
|      1:    13.608 -  27.215:  742   |   6:    81.646 -  95.254:   11        |
|      2:    27.215 -  40.823:  398   |   7:    95.254 - 108.861:    3        |
|      3:    40.823 -  54.431:  190   |   8:   108.861 - 122.469:    3        |
|      4:    54.431 -  68.038:  103   |   9:   122.469 - 136.076:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3199 r_free = 0.4188             target_work(ml) = 6.063         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       31 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3198 r_free = 0.4190             target_work(ml) = 6.064         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       28 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3198   r_free= 0.4190   ksol= 0.35   Bsol= 32.59   scale= 1.066   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.55,3.37,3.91,0.00,0.00,0.00); trace/3= 3.28                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.063597                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3200   r_free= 0.4178   ksol= 0.32   Bsol= 32.59   scale= 1.060   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.75,2.84,3.56,0.00,0.00,0.00); trace/3= 3.05                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.063268                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.426172              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.926  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.533756              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 140.397  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3200      final r-factor (work) = 0.2929          |
| start r-factor (free) = 0.4178      final r-factor (free) = 0.3858          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.6485 = 7.43 * 0.50 * 6.0712 + 1.00 * 0.1056                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.4854 = 7.43 * 0.50 * 6.0365 + 1.00 * 0.0712                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2929      final r-factor (work) = 0.2859          |
| start r-factor (free) = 0.3858      final r-factor (free) = 0.3643          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2587 = 0.53 * 1.00 * 6.0365 + 1.00 * 0.0366                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2075 = 0.53 * 1.00 * 5.9884 + 1.00 * 0.0112                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.239)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    127.05  15.33    None  None   None       |
|    all(noH): 2823   0      0.00    127.05  15.33    None  None   None       |
|    Sol.    : 438    0      0.00    124.59  29.43    None  None   None       |
|    Mac.    : 2385   0      0.00    127.05  12.74    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 -  12.705: 1513   |   5:    63.524 -  76.229:   15        |
|      1:    12.705 -  25.410:  836   |   6:    76.229 -  88.934:    2        |
|      2:    25.410 -  38.114:  309   |   7:    88.934 - 101.639:    3        |
|      3:    38.114 -  50.819:  113   |   8:   101.639 - 114.343:    2        |
|      4:    50.819 -  63.524:   28   |   9:   114.343 - 127.048:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2859 r_free = 0.3643             target_work(ml) = 5.957         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       28 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2855 r_free = 0.3628             target_work(ml) = 5.956         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       23 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2855   r_free= 0.3628   ksol= 0.32   Bsol= 32.59   scale= 1.058   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.75,2.84,3.56,0.00,0.00,0.00); trace/3= 3.05                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.956256                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2849   r_free= 0.3627   ksol= 0.34   Bsol= 40.59   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.47,1.71,2.30,0.00,0.00,0.00); trace/3= 1.82                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.955670                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.194267              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.374   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.706562              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 151.390  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2849      final r-factor (work) = 0.2262          |
| start r-factor (free) = 0.3627      final r-factor (free) = 0.2994          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.6050 = 7.19 * 0.50 * 5.9864 + 1.00 * 0.0713                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.1859 = 7.19 * 0.50 * 5.8652 + 1.00 * 0.0882                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2262      final r-factor (work) = 0.1994          |
| start r-factor (free) = 0.2994      final r-factor (free) = 0.2739          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1552 = 0.71 * 1.00 * 5.8652 + 1.00 * 0.0111                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0435 = 0.71 * 1.00 * 5.7048 + 1.00 * 0.0127                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.239)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    123.85  15.61    None  None   None       |
|    all(noH): 2823   0      0.00    123.85  15.61    None  None   None       |
|    Sol.    : 438    0      1.70    120.07  39.63    None  None   None       |
|    Mac.    : 2385   0      0.00    123.85  11.20    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 -  12.385: 1702   |   5:    61.925 -  74.310:   44        |
|      1:    12.385 -  24.770:  579   |   6:    74.310 -  86.695:    4        |
|      2:    24.770 -  37.155:  235   |   7:    86.695 -  99.080:    1        |
|      3:    37.155 -  49.540:  146   |   8:    99.080 - 111.465:    3        |
|      4:    49.540 -  61.925:  107   |   9:   111.465 - 123.850:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1994 r_free = 0.2739             target_work(ml) = 5.656         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       23 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1990 r_free = 0.2735             target_work(ml) = 5.654         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1990   r_free= 0.2735   ksol= 0.34   Bsol= 40.59   scale= 1.043   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.47,1.71,2.30,0.00,0.00,0.00); trace/3= 1.82                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.654342                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8363 -  4.6553 0.99   1386  155 0.1384 0.1988      5.7583      5.9433|
|  2:  4.6553 -  3.7141 0.99   1331  146 0.1411 0.2316      5.9431      6.2926|
|  3:  3.7141 -  3.2503 0.99   1299  142 0.1847 0.2408      5.9947      6.2717|
|  4:  3.2503 -  2.9556 0.99   1294  153 0.2117 0.2815      5.9592      6.1033|
|  5:  2.9556 -  2.7452 0.99   1290  138 0.2338 0.3168       5.827      6.0481|
|  6:  2.7452 -  2.5843 0.99   1283  141 0.2234 0.2942      5.7264      5.8527|
|  7:  2.5843 -  2.4555 0.99   1277  135 0.2281 0.2712      5.6647      5.7842|
|  8:  2.4555 -  2.3490 0.98   1269  151 0.2239 0.3083       5.599      5.8357|
|  9:  2.3490 -  2.2589 0.98   1243  138 0.2101 0.3023      5.5405      5.7319|
| 10:  2.2589 -  2.1812 1.00   1294  140 0.2100 0.3110       5.496      5.7002|
| 11:  2.1812 -  2.1132 0.97   1254  141 0.2198 0.3107      5.4642       5.766|
| 12:  2.1132 -  2.0529 0.98   1251  139 0.2157 0.2614         5.4      5.5901|
| 13:  2.0529 -  1.9990 1.00   1263  137 0.2209 0.2961      5.3315      5.5165|
| 14:  1.9990 -  1.9504 0.70    896  103 0.2311 0.3234      5.3058      5.5216|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8363 -  4.6553  1386   155  0.88  16.88   0.98     0.93      17987.14|
|  2:  4.6553 -  3.7141  1331   146  0.89  17.08   1.06     1.04      27756.56|
|  3:  3.7141 -  3.2503  1299   142  0.82  23.65   1.09     1.06      34291.68|
|  4:  3.2503 -  2.9556  1294   153  0.80  26.61   1.05     0.97      31612.05|
|  5:  2.9556 -  2.7452  1290   138  0.77  29.27   1.04     0.96      24732.69|
|  6:  2.7452 -  2.5843  1283   141  0.78  28.70   1.01     0.96      20821.47|
|  7:  2.5843 -  2.4555  1277   135  0.77  29.20   1.04     0.99      18677.51|
|  8:  2.4555 -  2.3490  1269   151  0.77  29.56   1.04     0.95      16334.01|
|  9:  2.3490 -  2.2589  1243   138  0.78  28.30   1.05     0.99      15080.51|
| 10:  2.2589 -  2.1812  1294   140  0.77  29.09   1.06     0.97      13660.02|
| 11:  2.1812 -  2.1132  1254   141  0.77  29.07   1.08     0.99      12527.02|
| 12:  2.1132 -  2.0529  1251   139  0.78  28.51   1.09     1.02      11596.60|
| 13:  2.0529 -  1.9990  1263   137  0.76  30.67   1.07     0.99      10258.96|
| 14:  1.9990 -  1.9504   896   103  0.73  32.59   1.05     0.94       9933.26|
|alpha:            min =        0.93 max =            1.06 mean =         0.98|
|beta:             min =     9933.26 max =        34291.68 mean =     19229.60|
|figures of merit: min =        0.00 max =            1.00 mean =         0.79|
|phase err.(work): min =        0.00 max =           89.98 mean =        26.86|
|phase err.(test): min =        0.00 max =           89.85 mean =        25.81|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1987   r_free= 0.2706   ksol= 0.32   Bsol= 44.05   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.29,-0.39,0.68,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.650394                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.84 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1987   r_free= 0.2706   ksol= 0.32   Bsol= 44.05   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.29,-0.39,0.68,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.650394                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8363 -  4.6553 0.99   1386  155 0.1377 0.1897      5.7282      5.9015|
|  2:  4.6553 -  3.7141 0.99   1331  146 0.1425 0.2275      5.9355      6.2928|
|  3:  3.7141 -  3.2503 0.99   1299  142 0.1844 0.2397      5.9915      6.2642|
|  4:  3.2503 -  2.9556 0.99   1294  153 0.2121 0.2835      5.9584      6.1061|
|  5:  2.9556 -  2.7452 0.99   1290  138 0.2339 0.3149      5.8245       6.044|
|  6:  2.7452 -  2.5843 0.99   1283  141 0.2234 0.2924      5.7254      5.8481|
|  7:  2.5843 -  2.4555 0.99   1277  135 0.2280 0.2711      5.6632      5.7827|
|  8:  2.4555 -  2.3490 0.98   1269  151 0.2234 0.3089      5.5979      5.8375|
|  9:  2.3490 -  2.2589 0.98   1243  138 0.2099 0.3023      5.5405      5.7317|
| 10:  2.2589 -  2.1812 1.00   1294  140 0.2098 0.3112      5.4951      5.6987|
| 11:  2.1812 -  2.1132 0.97   1254  141 0.2198 0.3111       5.463      5.7678|
| 12:  2.1132 -  2.0529 0.98   1251  139 0.2153 0.2612      5.3996      5.5887|
| 13:  2.0529 -  1.9990 1.00   1263  137 0.2208 0.2953      5.3313      5.5163|
| 14:  1.9990 -  1.9504 0.70    896  103 0.2309 0.3219      5.3041      5.5194|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8363 -  4.6553  1386   155  0.88  16.07   0.97     0.93      16342.70|
|  2:  4.6553 -  3.7141  1331   146  0.89  16.46   1.05     1.03      26256.61|
|  3:  3.7141 -  3.2503  1299   142  0.82  23.59   1.07     1.04      34006.36|
|  4:  3.2503 -  2.9556  1294   153  0.80  26.53   1.03     0.95      31431.23|
|  5:  2.9556 -  2.7452  1290   138  0.77  29.14   1.01     0.94      24542.31|
|  6:  2.7452 -  2.5843  1283   141  0.78  28.58   0.98     0.93      20753.53|
|  7:  2.5843 -  2.4555  1277   135  0.77  29.13   1.00     0.96      18574.13|
|  8:  2.4555 -  2.3490  1269   151  0.77  29.57   1.00     0.91      16339.55|
|  9:  2.3490 -  2.2589  1243   138  0.78  28.29   1.00     0.95      15079.72|
| 10:  2.2589 -  2.1812  1294   140  0.77  29.03   1.02     0.93      13625.01|
| 11:  2.1812 -  2.1132  1254   141  0.77  29.03   1.03     0.94      12506.36|
| 12:  2.1132 -  2.0529  1251   139  0.78  28.50   1.03     0.97      11595.91|
| 13:  2.0529 -  1.9990  1263   137  0.76  30.62   1.01     0.94      10243.30|
| 14:  1.9990 -  1.9504   896   103  0.74  32.50   0.99     0.88       9872.16|
|alpha:            min =        0.88 max =            1.04 mean =         0.95|
|beta:             min =     9872.16 max =        34006.36 mean =     18918.45|
|figures of merit: min =        0.00 max =            1.00 mean =         0.79|
|phase err.(work): min =        0.00 max =           89.97 mean =        26.70|
|phase err.(test): min =        0.00 max =           89.51 mean =        25.65|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.239)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.89    124.74  16.50    None  None   None       |
|    all(noH): 2823   0      0.89    124.74  16.50    None  None   None       |
|    Sol.    : 438    0      2.60    120.96  40.53    None  None   None       |
|    Mac.    : 2385   0      0.89    124.74  12.09    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:     0.891 -  13.276: 1702   |   5:    62.816 -  75.201:   44        |
|      1:    13.276 -  25.661:  579   |   6:    75.201 -  87.586:    4        |
|      2:    25.661 -  38.046:  235   |   7:    87.586 -  99.971:    1        |
|      3:    38.046 -  50.431:  146   |   8:    99.971 - 112.356:    3        |
|      4:    50.431 -  62.816:  107   |   9:   112.356 - 124.741:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 373         
Filter by distance & map next to the model:
   mapped sites are within: 0.653 - 5.046
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 370 from: 373
   mapped sites are within: 0.704 - 5.046

peak=    7.458 closest distance to " O   GLU A  37 " =    1.049
peak=    7.360 closest distance to " O   HOH Z  72 " =    1.290
peak=    6.754 closest distance to " CB  VAL A 296 " =    1.394
peak=    6.557 closest distance to " C   SER A  62 " =    1.179
peak=    6.015 closest distance to " O   HOH Z  15 " =    1.516
peak=    5.923 closest distance to " OD1 ASN A  60 " =    1.312
peak=    5.594 closest distance to " O   HOH Z 321 " =    1.135
peak=    5.434 closest distance to " CB  VAL A 230 " =    1.333
peak=    5.356 closest distance to " N   THR A  42 " =    0.892
peak=    5.333 closest distance to " OD1 ASP A  50 " =    1.324
peak=    5.320 closest distance to " O   HOH Z 381 " =    1.895
peak=    5.312 closest distance to " O   ARG A  36 " =    0.977
peak=    5.303 closest distance to " CG  ASP A  27 " =    1.211
peak=    5.260 closest distance to " OG1 THR A  42 " =    0.855
peak=    5.219 closest distance to " CG2BVAL A 121 " =    1.243
peak=    5.215 closest distance to " O   HOH Z 330 " =    1.483
peak=    5.186 closest distance to " CB  ASN A  60 " =    1.111
peak=    5.093 closest distance to " C   ASN A 285 " =    0.988
peak=    5.078 closest distance to " NH2 ARG A  56 " =    2.494
peak=    5.062 closest distance to " O   HOH Z  61 " =    2.101
peak=    5.035 closest distance to " C   ASN A 284 " =    0.866
peak=    5.031 closest distance to " O   HOH Z 137 " =    1.351
peak=    5.029 closest distance to " O   HOH Z 289 " =    2.000
peak=    5.004 closest distance to " OD2 ASP A 253 " =    1.117
peak=    4.972 closest distance to " CG1 VAL A 265 " =    1.041
peak=    4.950 closest distance to " CG2 THR A 246 " =    1.328
peak=    4.945 closest distance to " CG  ASP A 270 " =    1.255
peak=    4.919 closest distance to " O   HOH Z 399 " =    1.038
peak=    4.781 closest distance to " N   ASN A 285 " =    0.846
peak=    4.779 closest distance to " NZ BLYS A 290 " =    1.272
peak=    4.732 closest distance to " O   HOH Z 161 " =    1.232
peak=    4.722 closest distance to " O   HOH Z 429 " =    1.333
peak=    4.720 closest distance to " O   HOH Z 205 " =    1.921
peak=    4.711 closest distance to " N   ALA A 160 " =    1.009
peak=    4.684 closest distance to " CE2 PHE A  16 " =    1.075
peak=    4.681 closest distance to " OD2 ASP A  27 " =    0.909
peak=    4.602 closest distance to " CD  ARG A 138 " =    1.327
peak=    4.547 closest distance to " N   SER A  63 " =    0.815
peak=    4.507 closest distance to " O   GLU A   2 " =    1.023
peak=    4.486 closest distance to " O   HOH Z 179 " =    1.056
peak=    4.482 closest distance to " O   HOH Z 350 " =    1.944
peak=    4.453 closest distance to " O   HOH Z 223 " =    1.241
peak=    4.447 closest distance to " O   HOH Z 363 " =    1.426
peak=    4.439 closest distance to " CB  ARG A 275 " =    1.417
peak=    4.434 closest distance to " O   HOH Z 117 " =    1.204
peak=    4.431 closest distance to " CG  TYR A  68 " =    1.266
peak=    4.419 closest distance to " CG  LEU A 281 " =    1.265
peak=    4.417 closest distance to " OG  SER A 276 " =    0.958
peak=    4.396 closest distance to " O   HOH Z 130 " =    1.928
peak=    4.370 closest distance to " O   SER A 273 " =    1.032
peak=    4.368 closest distance to " O   HOH Z 366 " =    2.379
peak=    4.356 closest distance to " NH2BARG A 145 " =    1.838
peak=    4.350 closest distance to " CG  LEU A   5 " =    1.605
peak=    4.342 closest distance to " O   HOH Z 410 " =    1.382
peak=    4.336 closest distance to " O   HOH Z 402 " =    1.510
peak=    4.327 closest distance to " O   ALA A 244 " =    1.141
peak=    4.326 closest distance to " O   HOH Z 124 " =    2.047
peak=    4.326 closest distance to " N   GLY A 287 " =    1.042
peak=    4.299 closest distance to " O   HOH Z  53 " =    2.113
peak=    4.289 closest distance to " CB  ARG A  36 " =    1.025
peak=    4.285 closest distance to " O   HOH Z 374 " =    1.333
peak=    4.268 closest distance to " CE AMET A  47 " =    0.880
peak=    4.255 closest distance to " O   HOH Z 112 " =    1.475
peak=    4.250 closest distance to " N   ARG A 275 " =    0.819
peak=    4.248 closest distance to " C   ALA A  51 " =    0.998
peak=    4.238 closest distance to " O   HOH Z 199 " =    1.766
peak=    4.236 closest distance to " O   HOH Z 119 " =    1.349
peak=    4.231 closest distance to " O   HOH Z  45 " =    1.243
peak=    4.229 closest distance to " OD1 ASP A 286 " =    1.233
peak=    4.207 closest distance to " O   HOH Z 301 " =    2.115
peak=    4.190 closest distance to " C   VAL A  72 " =    1.132
peak=    4.169 closest distance to " N   ALA A 154 " =    0.762
peak=    4.153 closest distance to " O   HOH Z 316 " =    1.462
peak=    4.148 closest distance to " N   ASN A 284 " =    1.225
peak=    4.139 closest distance to " CA  LEU A 282 " =    1.057
peak=    4.135 closest distance to " O   HOH Z 349 " =    1.107
peak=    4.132 closest distance to " O   HOH Z 390 " =    1.808
peak=    4.119 closest distance to " NH2 ARG A 269 " =    1.200
peak=    4.107 closest distance to " N   LYS A 119 " =    0.958
peak=    4.106 closest distance to " N   ALA A 100 " =    0.878
peak=    4.105 closest distance to " O   LYS A 289 " =    2.028
peak=    4.100 closest distance to " CG  ARG A 138 " =    1.241
peak=    4.096 closest distance to " O   HOH Z 138 " =    1.190
peak=    4.082 closest distance to " O   THR A 251 " =    0.962
peak=    4.076 closest distance to " O   HOH Z 269 " =    1.870
peak=    4.072 closest distance to " N   ASN A  60 " =    1.161
peak=    4.063 closest distance to " O   SER A 141 " =    1.119
peak=    4.057 closest distance to " CG2 VAL A 250 " =    1.082
peak=    4.051 closest distance to " CB  LEU A  83 " =    0.982
peak=    4.044 closest distance to " CB  TRP A 123 " =    1.177
peak=    4.019 closest distance to " CG  ASN A  69 " =    1.084
peak=    4.011 closest distance to " O   HOH Z 186 " =    1.491
peak=    3.993 closest distance to " O   HOH Z 194 " =    1.572
peak=    3.966 closest distance to " CE  MET A  93 " =    1.333
peak=    3.955 closest distance to " O   HOH Z 116 " =    1.569
peak=    3.934 closest distance to " OE1 GLN A  73 " =    1.987
peak=    3.923 closest distance to " O   HOH Z 261 " =    1.887
peak=    3.914 closest distance to " OE2 GLU A  44 " =    1.233
peak=    3.901 closest distance to " N   PHE A  59 " =    0.766
peak=    3.886 closest distance to " O   HOH Z 388 " =    1.554
peak=    3.883 closest distance to " O   HOH Z 250 " =    1.786
peak=    3.876 closest distance to " O   HOH Z 375 " =    1.445
peak=    3.872 closest distance to " CB  ASP A 298 " =    1.030
peak=    3.864 closest distance to " O   HOH Z 214 " =    2.049
peak=    3.862 closest distance to " O   HOH Z  30 " =    1.946
peak=    3.854 closest distance to " O   HOH Z  65 " =    2.380
peak=    3.853 closest distance to " CA  PHE A 130 " =    1.218
peak=    3.852 closest distance to " O   HOH Z  97 " =    1.650
peak=    3.849 closest distance to " O   HOH Z 334 " =    1.638
peak=    3.843 closest distance to " CA  ALA A  51 " =    1.610
peak=    3.838 closest distance to " O   HOH Z 178 " =    1.442
peak=    3.831 closest distance to " N   TYR A  15 " =    1.174
peak=    3.831 closest distance to " O   HOH Z  92 " =    1.604
peak=    3.829 closest distance to " O   HOH Z 166 " =    3.347
peak=    3.827 closest distance to " CD1 LEU A   5 " =    1.427
peak=    3.823 closest distance to " O   HOH Z  54 " =    1.622
peak=    3.817 closest distance to " OD1 ASP A 298 " =    2.565
peak=    3.813 closest distance to " O   HOH Z 359 " =    2.255
peak=    3.809 closest distance to " CB  ALA A  21 " =    1.158
peak=    3.808 closest distance to " O   HOH Z  89 " =    1.649
peak=    3.808 closest distance to " O   HOH Z 245 " =    1.386
peak=    3.806 closest distance to " O   HOH Z 326 " =    1.509
peak=    3.806 closest distance to " O   HOH Z  69 " =    2.132
peak=    3.805 closest distance to " O   ARG A  66 " =    1.067
peak=    3.803 closest distance to " O   ALA A 165 " =    1.097
peak=    3.798 closest distance to " O   HOH Z 279 " =    1.601
peak=    3.795 closest distance to " N   TYR A  68 " =    0.938
peak=    3.791 closest distance to " O   HOH Z 157 " =    1.929
peak=    3.783 closest distance to " O   HOH Z 400 " =    1.271
peak=    3.770 closest distance to " O   HOH Z 225 " =    1.728
peak=    3.766 closest distance to " CE1 PHE A  38 " =    0.820
peak=    3.765 closest distance to " CG  PRO A 198 " =    1.469
peak=    3.764 closest distance to " CG2AVAL A  72 " =    0.961
peak=    3.756 closest distance to " O   HOH Z 431 " =    1.347
peak=    3.747 closest distance to " O   HOH Z 165 " =    0.972
peak=    3.744 closest distance to " C   SER A 245 " =    0.888
peak=    3.739 closest distance to " O   HOH Z 316 " =    2.397
peak=    3.726 closest distance to " CG BARG A 145 " =    0.938
peak=    3.711 closest distance to " CZ3 TRP A  70 " =    1.092
peak=    3.708 closest distance to " O   HOH Z 396 " =    1.105
peak=    3.704 closest distance to " NZ  LYS A 193 " =    1.134
peak=    3.704 closest distance to " N   ARG A  36 " =    1.142
peak=    3.697 closest distance to " CG2 VAL A 126 " =    1.468
peak=    3.697 closest distance to " NE2 GLN A 205 " =    1.092
peak=    3.693 closest distance to " OG ASER A 134 " =    1.420
peak=    3.691 closest distance to " N   ARG A  66 " =    0.758
peak=    3.687 closest distance to " O   HOH Z 371 " =    1.748
peak=    3.675 closest distance to " CB  ASN A 252 " =    1.255
peak=    3.675 closest distance to " O   HOH Z 407 " =    1.777
peak=    3.672 closest distance to " O   HOH Z 360 " =    1.553
peak=    3.671 closest distance to " O   HOH Z 120 " =    1.168
peak=    3.670 closest distance to " O   HOH Z   9 " =    1.573
peak=    3.666 closest distance to " O   HOH Z 428 " =    1.466
peak=    3.660 closest distance to " ND2 ASN A  69 " =    1.130
peak=    3.659 closest distance to " OG BSER A  12 " =    1.156
peak=    3.657 closest distance to " CG  LYS A 119 " =    0.892
peak=    3.653 closest distance to " CE1 PHE A 283 " =    1.059
peak=    3.651 closest distance to " ND2 ASN A 285 " =    1.062
peak=    3.646 closest distance to " CB  ILE A  20 " =    0.937
peak=    3.643 closest distance to " O   HOH Z 384 " =    2.140
peak=    3.641 closest distance to " CB  VAL A 202 " =    1.489
peak=    3.641 closest distance to " OG BSER A  99 " =    1.069
peak=    3.627 closest distance to " CG1 ILE A 234 " =    0.991
peak=    3.613 closest distance to " O   HOH Z 271 " =    1.957
peak=    3.610 closest distance to " O   HOH Z 193 " =    1.344
peak=    3.609 closest distance to " O   HOH Z 375 " =    1.990
peak=    3.607 closest distance to " CA  TYR A  30 " =    1.066
peak=    3.605 closest distance to " O   HOH Z 172 " =    1.520
peak=    3.604 closest distance to " O   GLY A 111 " =    1.590
peak=    3.604 closest distance to " C   GLU A 277 " =    1.082
peak=    3.603 closest distance to " O   LYS A 119 " =    0.956
peak=    3.600 closest distance to " CD2 TRP A 179 " =    2.488
peak=    3.596 closest distance to " CD2 LEU A  25 " =    1.128
peak=    3.594 closest distance to " OG ASER A 164 " =    0.838
peak=    3.594 closest distance to " CG2 VAL A 232 " =    1.211
peak=    3.592 closest distance to " CB  SER A 210 " =    0.869
peak=    3.589 closest distance to " O   HOH Z 402 " =    1.847
peak=    3.584 closest distance to " CB  ALA A   8 " =    1.020
peak=    3.574 closest distance to " N   SER A  26 " =    0.848
peak=    3.565 closest distance to " O   HOH Z  57 " =    1.598
peak=    3.564 closest distance to " O   PRO A 243 " =    0.819
peak=    3.564 closest distance to " O   HOH Z 347 " =    1.324
peak=    3.560 closest distance to " O   HOH Z 428 " =    1.330
peak=    3.559 closest distance to " O   HOH Z 149 " =    2.109
peak=    3.558 closest distance to " O   SER A 164 " =    0.827
peak=    3.547 closest distance to " N   GLY A 203 " =    2.267
peak=    3.542 closest distance to " O   HOH Z 215 " =    1.603
peak=    3.541 closest distance to " O   HOH Z 389 " =    1.529
peak=    3.539 closest distance to " O   HOH Z 427 " =    2.809
peak=    3.537 closest distance to " CE1 PHE A 208 " =    0.923
peak=    3.536 closest distance to " N   GLY A 302 " =    0.893
peak=    3.536 closest distance to " O   SER A  22 " =    1.254
peak=    3.534 closest distance to " CA  VAL A 126 " =    1.045
peak=    3.530 closest distance to " O   HOH Z 143 " =    1.986
peak=    3.529 closest distance to " O   ASN A  39 " =    1.303
peak=    3.518 closest distance to " CB  ASN A 148 " =    1.799
peak=    3.515 closest distance to " CG2 VAL A 265 " =    1.117
peak=    3.509 closest distance to " CZ  TYR A 214 " =    1.168
peak=    3.507 closest distance to " O   PHE A  61 " =    1.285
peak=    3.506 closest distance to " CB  ALA A  10 " =    1.284
peak=    3.505 closest distance to " CB  ASN A 142 " =    1.497
peak=    3.504 closest distance to " O   HOH Z 291 " =    1.449
peak=    3.502 closest distance to " O   HOH Z 426 " =    1.290
peak=    3.501 closest distance to " CD2 LEU A 228 " =    1.315
peak=    3.497 closest distance to " OG  SER A  22 " =    1.125
peak=    3.493 closest distance to " CG2 THR A 251 " =    1.355
peak=    3.487 closest distance to " C   TRP A 177 " =    1.493
peak=    3.484 closest distance to " ND1 HIS A  81 " =    1.065
peak=    3.482 closest distance to " O   HOH Z 385 " =    1.649
peak=    3.480 closest distance to " NH2BARG A 190 " =    1.616
peak=    3.479 closest distance to " O   HOH Z 134 " =    1.044
peak=    3.479 closest distance to " O   HOH Z  75 " =    1.194
peak=    3.478 closest distance to " NZ  LYS A 289 " =    1.299
peak=    3.469 closest distance to " CB  GLN A  77 " =    1.008
peak=    3.466 closest distance to " O   HOH Z 247 " =    1.501
peak=    3.462 closest distance to " O   HOH Z 365 " =    2.520
peak=    3.458 closest distance to " OD1 ASN A 285 " =    0.822
peak=    3.457 closest distance to " N   VAL A 121 " =    0.860
peak=    3.457 closest distance to " O   GLN A  55 " =    0.861
peak=    3.452 closest distance to " C   ILE A 120 " =    1.055
peak=    3.449 closest distance to " OD1 ASN A  45 " =    3.111
peak=    3.449 closest distance to " CA  GLY A  80 " =    1.112
peak=    3.447 closest distance to " CE  LYS A 289 " =    1.316
peak=    3.443 closest distance to " N   SER A 141 " =    1.610
peak=    3.441 closest distance to " O   HOH Z 158 " =    2.098
peak=    3.432 closest distance to " O   HOH Z  22 " =    1.251
peak=    3.424 closest distance to " CD  LYS A 119 " =    1.255
peak=    3.423 closest distance to " CB  LEU A   5 " =    1.149
peak=    3.422 closest distance to " NH2AARG A 275 " =    3.820
peak=    3.419 closest distance to " O   HOH Z 234 " =    3.586
peak=    3.418 closest distance to " O   HOH Z 118 " =    5.046
peak=    3.406 closest distance to " N   MET A 185 " =    1.162
peak=    3.406 closest distance to " CG  GLN A  11 " =    2.026
peak=    3.405 closest distance to " N   GLN A  73 " =    1.279
peak=    3.403 closest distance to " O   HOH Z 216 " =    2.669
peak=    3.402 closest distance to " CB  SER A  12 " =    1.577
peak=    3.399 closest distance to " CA  ALA A   1 " =    1.298
peak=    3.398 closest distance to " CB  ASP A  27 " =    0.979
peak=    3.398 closest distance to " N   THR A  18 " =    0.914
peak=    3.396 closest distance to " CB  ARG A  66 " =    0.806
peak=    3.391 closest distance to " CD2 PHE A  61 " =    1.033
peak=    3.390 closest distance to " NE1 TRP A 177 " =    1.332
peak=    3.390 closest distance to " CG1AVAL A  41 " =    0.999
peak=    3.389 closest distance to " O   ARG A 139 " =    1.052
peak=    3.388 closest distance to " OD1 ASN A  45 " =    1.297
peak=    3.387 closest distance to " CA  TRP A  92 " =    1.323
peak=    3.384 closest distance to " O   HOH Z   7 " =    2.088
peak=    3.382 closest distance to " O   ASP A 286 " =    2.143
peak=    3.382 closest distance to " O   HOH Z 406 " =    1.464
peak=    3.377 closest distance to " CG2 ILE A 239 " =    0.987
peak=    3.374 closest distance to " CB  ILE A 234 " =    0.886
peak=    3.371 closest distance to " OH  TYR A 293 " =    1.219
peak=    3.366 closest distance to " NH2 ARG A  36 " =    1.153
peak=    3.363 closest distance to " O   HOH Z 111 " =    2.149
peak=    3.362 closest distance to " CD1 LEU A   5 " =    1.062
peak=    3.355 closest distance to " CG  PRO A 213 " =    1.265
peak=    3.354 closest distance to " CG  ARG A  14 " =    1.961
peak=    3.353 closest distance to " O   HOH Z 272 " =    1.858
peak=    3.351 closest distance to " O   ALA A 161 " =    2.307
peak=    3.348 closest distance to " OG  SER A  22 " =    2.924
peak=    3.346 closest distance to " C   PRO A 198 " =    1.521
peak=    3.346 closest distance to " O   HOH Z 143 " =    2.234
peak=    3.342 closest distance to " CA  ALA A  84 " =    1.351
peak=    3.341 closest distance to " OD1 ASN A 170 " =    1.002
peak=    3.337 closest distance to " O   HOH Z 149 " =    2.239
peak=    3.336 closest distance to " CG2 THR A  42 " =    1.011
peak=    3.335 closest distance to " C   ILE A 263 " =    1.219
peak=    3.330 closest distance to " NE BARG A 275 " =    1.347
peak=    3.326 closest distance to " C   ALA A 244 " =    1.034
peak=    3.314 closest distance to " O   HOH Z 331 " =    1.701
peak=    3.311 closest distance to " NH2AARG A 145 " =    1.960
peak=    3.311 closest distance to " CB  GLN A 122 " =    1.158
peak=    3.310 closest distance to " CB  ALA A 256 " =    1.029
peak=    3.299 closest distance to " O   HOH Z 147 " =    1.920
peak=    3.297 closest distance to " CA  THR A 235 " =    0.751
peak=    3.295 closest distance to " O   HOH Z 194 " =    1.292
peak=    3.293 closest distance to " O   HOH Z 222 " =    1.731
peak=    3.292 closest distance to " O   HOH Z 215 " =    2.312
peak=    3.289 closest distance to " O   HOH Z  37 " =    1.383
peak=    3.287 closest distance to " O   TYR A  68 " =    1.114
peak=    3.285 closest distance to " N   SER A 134 " =    1.247
peak=    3.284 closest distance to " CB  GLU A 128 " =    0.974
peak=    3.282 closest distance to " N   CYS A 260 " =    1.679
peak=    3.282 closest distance to " NZ  LYS A 289 " =    2.069
peak=    3.280 closest distance to " CD1 LEU A 282 " =    1.356
peak=    3.280 closest distance to " O   HOH Z 183 " =    1.851
peak=    3.275 closest distance to " CD1AILE A 234 " =    0.936
peak=    3.272 closest distance to " OD1 ASP A  27 " =    1.936
peak=    3.271 closest distance to " O   HOH Z 236 " =    1.870
peak=    3.266 closest distance to " ND2 ASN A  60 " =    1.988
peak=    3.266 closest distance to " O   HOH Z 311 " =    1.778
peak=    3.265 closest distance to " CB  HIS A 108 " =    0.942
peak=    3.261 closest distance to " O   HOH Z 411 " =    3.838
peak=    3.257 closest distance to " C   ALA A 137 " =    1.206
peak=    3.256 closest distance to " O   HOH Z 395 " =    1.307
peak=    3.254 closest distance to " CG2 VAL A 202 " =    0.935
peak=    3.253 closest distance to " CB  LYS A 290 " =    1.209
peak=    3.253 closest distance to " O   HOH Z  46 " =    1.628
peak=    3.252 closest distance to " O   HOH Z 422 " =    2.427
peak=    3.252 closest distance to " CB  MET A  47 " =    1.002
peak=    3.250 closest distance to " O   HOH Z  59 " =    2.237
peak=    3.249 closest distance to " CB  PRO A  54 " =    0.994
peak=    3.245 closest distance to " NE2 GLN A  11 " =    1.358
peak=    3.244 closest distance to " O   HOH Z 358 " =    1.401
peak=    3.242 closest distance to " O   HOH Z  27 " =    1.428
peak=    3.241 closest distance to " CG  GLN A  55 " =    1.835
peak=    3.237 closest distance to " O  BHOH Z  74 " =    1.248
peak=    3.234 closest distance to " CA  ARG A  36 " =    0.790
peak=    3.233 closest distance to " CZ AARG A 102 " =    1.788
peak=    3.232 closest distance to " O   HOH Z 189 " =    2.003
peak=    3.230 closest distance to " O   HOH Z 283 " =    1.939
peak=    3.228 closest distance to " O   HOH Z 268 " =    0.931
peak=    3.227 closest distance to " N   GLN A 122 " =    1.100
peak=    3.224 closest distance to " O   HOH Z 182 " =    1.321
peak=    3.223 closest distance to " O   HOH Z 366 " =    2.986
peak=    3.216 closest distance to " CG1 ILE A 263 " =    1.289
peak=    3.214 closest distance to " N   VAL A  72 " =    0.979
peak=    3.211 closest distance to " CE  LYS A 181 " =    1.079
peak=    3.211 closest distance to " OE1 GLU A   2 " =    1.719
peak=    3.208 closest distance to " O   HOH Z  43 " =    2.087
peak=    3.208 closest distance to " O   PRO A  90 " =    1.133
peak=    3.206 closest distance to " O   ARG A  14 " =    2.265
peak=    3.202 closest distance to " CE  LYS A 117 " =    1.560
peak=    3.198 closest distance to " CZ  PHE A 208 " =    1.172
peak=    3.187 closest distance to " O   HOH Z 258 " =    1.282
peak=    3.186 closest distance to " O   HOH Z 262 " =    1.298
peak=    3.184 closest distance to " NH1 ARG A  14 " =    0.964
peak=    3.183 closest distance to " N   LEU A  25 " =    0.924
peak=    3.183 closest distance to " OG BSER A 164 " =    3.114
peak=    3.180 closest distance to " CZ  PHE A  59 " =    0.993
peak=    3.178 closest distance to " O   HOH Z  27 " =    1.209
peak=    3.171 closest distance to " CB  ALA A 244 " =    1.223
peak=    3.169 closest distance to " O   THR A  82 " =    0.843
peak=    3.169 closest distance to " CG  ARG A 159 " =    0.877
peak=    3.160 closest distance to " CD  ARG A 195 " =    3.905
peak=    3.157 closest distance to " CB  LEU A 237 " =    0.741
peak=    3.157 closest distance to " NE2 GLN A  73 " =    1.913
peak=    3.146 closest distance to " OG1 THR A 221 " =    1.387
peak=    3.141 closest distance to " CB  PHE A  61 " =    1.419
peak=    3.139 closest distance to " CG  LYS A  76 " =    1.362
peak=    3.135 closest distance to " CD1 PHE A 192 " =    1.046
peak=    3.134 closest distance to " O   HOH Z 240 " =    1.826
peak=    3.132 closest distance to " CG  GLN A 205 " =    1.141
peak=    3.131 closest distance to " CG2 VAL A 296 " =    1.033
peak=    3.130 closest distance to " O   VAL A 121 " =    1.095
peak=    3.130 closest distance to " O   HOH Z 364 " =    1.750
peak=    3.129 closest distance to " CE  MET A 188 " =    1.226
peak=    3.129 closest distance to " N   VAL A 153 " =    0.785
peak=    3.128 closest distance to " O   HOH Z 287 " =    1.585
peak=    3.124 closest distance to " O   HOH Z 233 " =    1.867
peak=    3.123 closest distance to " C   ARG A  79 " =    0.825
peak=    3.121 closest distance to " CA  ASN A 173 " =    0.930
peak=    3.117 closest distance to " OG  SER A 273 " =    0.874
peak=    3.112 closest distance to " NH1AARG A 145 " =    0.737
peak=    3.109 closest distance to " CB  LYS A 290 " =    0.864
peak=    3.107 closest distance to " O   HOH Z   7 " =    2.850
peak=    3.102 closest distance to " OE1 GLN A  55 " =    2.051
peak=    3.101 closest distance to " CZ BARG A 102 " =    1.145
peak=    3.088 closest distance to " N   ARG A 159 " =    1.108
peak=    3.074 closest distance to " CA  LYS A 289 " =    0.794
peak=    3.072 closest distance to " O   HOH Z  51 " =    2.259
peak=    3.064 closest distance to " CA  THR A  82 " =    1.578
peak=    3.063 closest distance to " N   ASN A  74 " =    0.704
peak=    3.059 closest distance to " O   HOH Z 201 " =    1.729
peak=    3.056 closest distance to " O   HOH Z 368 " =    2.826
peak=    3.051 closest distance to " CD1 LEU A 300 " =    1.191
peak=    3.048 closest distance to " N   ALA A  64 " =    1.121
peak=    3.031 closest distance to " O   HOH Z 186 " =    2.312
peak=    3.026 closest distance to " O   HOH Z  11 " =    1.556
peak=    3.013 closest distance to " NH1 ARG A 219 " =    1.035

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 217         
Filter by distance & map next to the model:
   mapped sites are within: 0.325 - 4.638
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 210 from: 217
   mapped sites are within: 0.705 - 4.638

peak=   -4.890 closest distance to " N   ASN A  60 " =    0.921
peak=   -4.725 closest distance to " CE2 PHE A 218 " =    2.467
peak=   -4.669 closest distance to " CB  ASN A  60 " =    1.099
peak=   -4.564 closest distance to " C   SER A  63 " =    1.009
peak=   -4.495 closest distance to " O   GLU A  37 " =    0.959
peak=   -4.488 closest distance to " O   LYS A  76 " =    0.887
peak=   -4.313 closest distance to " O   HOH Z  86 " =    0.867
peak=   -4.273 closest distance to " N   THR A  42 " =    1.140
peak=   -4.246 closest distance to " O   HOH Z  82 " =    1.410
peak=   -4.225 closest distance to " O   SER A  62 " =    0.811
peak=   -4.168 closest distance to " O   HOH Z 242 " =    1.408
peak=   -4.120 closest distance to " CE1 PHE A  38 " =    2.242
peak=   -4.105 closest distance to " CA  ARG A  36 " =    1.071
peak=   -4.093 closest distance to " C   ASP A  50 " =    0.933
peak=   -4.073 closest distance to " CB  ASN A 285 " =    1.892
peak=   -4.062 closest distance to " CG  ASP A  50 " =    0.872
peak=   -4.040 closest distance to " O   HOH Z 264 " =    1.249
peak=   -4.032 closest distance to " O   PHE A  61 " =    0.996
peak=   -4.003 closest distance to " O   VAL A  67 " =    2.911
peak=   -3.966 closest distance to " O   ALA A 165 " =    1.185
peak=   -3.956 closest distance to " CB  SER A 271 " =    1.343
peak=   -3.953 closest distance to " O   PRO A 198 " =    1.121
peak=   -3.922 closest distance to " OE2 GLU A  44 " =    0.864
peak=   -3.909 closest distance to " O   HOH Z 117 " =    1.070
peak=   -3.880 closest distance to " OE1 GLU A  44 " =    1.418
peak=   -3.876 closest distance to " CD  ARG A 138 " =    1.002
peak=   -3.872 closest distance to " O   ARG A  36 " =    0.907
peak=   -3.835 closest distance to " NE1 TRP A  70 " =    1.159
peak=   -3.815 closest distance to " SG  CYS A 254 " =    3.101
peak=   -3.814 closest distance to " CG BLYS A 290 " =    0.952
peak=   -3.811 closest distance to " O   GLN A  11 " =    1.479
peak=   -3.806 closest distance to " CG  PRO A 213 " =    2.178
peak=   -3.774 closest distance to " O   HOH Z  52 " =    1.155
peak=   -3.760 closest distance to " CG2 THR A  29 " =    2.120
peak=   -3.745 closest distance to " NE2 GLN A  58 " =    3.576
peak=   -3.734 closest distance to " CD1 LEU A  96 " =    2.119
peak=   -3.706 closest distance to " O   HOH Z 287 " =    1.314
peak=   -3.702 closest distance to " CB  ARG A  66 " =    1.811
peak=   -3.694 closest distance to " N   ASN A 127 " =    1.525
peak=   -3.681 closest distance to " CE2 TYR A  30 " =    2.699
peak=   -3.681 closest distance to " N   ARG A 275 " =    0.898
peak=   -3.665 closest distance to " CD2 LEU A   5 " =    0.795
peak=   -3.662 closest distance to " O   HOH Z 186 " =    1.851
peak=   -3.646 closest distance to " CE2 TRP A 274 " =    1.264
peak=   -3.641 closest distance to " CA  VAL A 296 " =    1.327
peak=   -3.639 closest distance to " O   HOH Z 203 " =    1.126
peak=   -3.638 closest distance to " O   PRO A 280 " =    1.469
peak=   -3.635 closest distance to " O   HOH Z 430 " =    4.586
peak=   -3.626 closest distance to " ND2 ASN A 285 " =    0.960
peak=   -3.620 closest distance to " O   VAL A 125 " =    1.967
peak=   -3.606 closest distance to " CE1 PHE A  16 " =    1.816
peak=   -3.590 closest distance to " CD2 LEU A 297 " =    1.062
peak=   -3.585 closest distance to " C   ALA A 244 " =    1.241
peak=   -3.555 closest distance to " N   MET A 188 " =    1.805
peak=   -3.541 closest distance to " O   HOH Z 219 " =    1.933
peak=   -3.539 closest distance to " CB  SER A  97 " =    2.755
peak=   -3.533 closest distance to " O   HOH Z 219 " =    2.915
peak=   -3.532 closest distance to " OG1 THR A  82 " =    1.288
peak=   -3.531 closest distance to " CA  ILE A 120 " =    1.423
peak=   -3.530 closest distance to " O   HOH Z 153 " =    1.600
peak=   -3.529 closest distance to " CD1 TYR A 214 " =    1.210
peak=   -3.520 closest distance to " OG  SER A  32 " =    1.481
peak=   -3.510 closest distance to " O   ASP A 191 " =    1.966
peak=   -3.506 closest distance to " O   HOH Z 235 " =    0.976
peak=   -3.500 closest distance to " O   GLN A  73 " =    1.106
peak=   -3.498 closest distance to " CB  ALA A 244 " =    1.944
peak=   -3.496 closest distance to " O   HOH Z 350 " =    1.586
peak=   -3.496 closest distance to " O   HOH Z 385 " =    0.893
peak=   -3.493 closest distance to " O   GLY A  98 " =    2.162
peak=   -3.491 closest distance to " O   HOH Z 420 " =    3.729
peak=   -3.481 closest distance to " CG1BVAL A  72 " =    4.365
peak=   -3.477 closest distance to " O   GLU A 277 " =    0.871
peak=   -3.466 closest distance to " N   GLN A  11 " =    1.014
peak=   -3.465 closest distance to " CA  ASN A  69 " =    1.036
peak=   -3.465 closest distance to " OG  SER A  28 " =    1.040
peak=   -3.464 closest distance to " CB  ASN A 249 " =    1.694
peak=   -3.463 closest distance to " O   HOH Z 284 " =    0.705
peak=   -3.447 closest distance to " O   GLN A 183 " =    1.102
peak=   -3.447 closest distance to " O   ALA A 226 " =    1.175
peak=   -3.446 closest distance to " O   HOH Z 129 " =    2.486
peak=   -3.445 closest distance to " C   SER A  63 " =    1.044
peak=   -3.443 closest distance to " NH1 ARG A  66 " =    2.172
peak=   -3.428 closest distance to " ND2 ASN A 142 " =    1.475
peak=   -3.421 closest distance to " CD2 PHE A  61 " =    0.750
peak=   -3.417 closest distance to " CZ2 TRP A  70 " =    2.263
peak=   -3.417 closest distance to " O   HOH Z 225 " =    0.846
peak=   -3.407 closest distance to " N   VAL A 121 " =    1.375
peak=   -3.406 closest distance to " N   LYS A 289 " =    1.305
peak=   -3.399 closest distance to " CG2AVAL A  41 " =    2.816
peak=   -3.396 closest distance to " NE2 HIS A 115 " =    1.127
peak=   -3.384 closest distance to " CG  ASP A 162 " =    1.928
peak=   -3.381 closest distance to " OD2 ASP A  27 " =    1.315
peak=   -3.371 closest distance to " N   ARG A 102 " =    1.948
peak=   -3.357 closest distance to " O   HOH Z  98 " =    1.484
peak=   -3.350 closest distance to " C   ASN A 301 " =    1.058
peak=   -3.350 closest distance to " O   HOH Z 266 " =    4.638
peak=   -3.346 closest distance to " C   ASN A 285 " =    0.934
peak=   -3.344 closest distance to " O   ASP A  65 " =    0.987
peak=   -3.339 closest distance to " C   THR A  31 " =    0.928
peak=   -3.334 closest distance to " CG2 VAL A 230 " =    0.725
peak=   -3.334 closest distance to " OG BSER A 164 " =    3.922
peak=   -3.333 closest distance to " OD1 ASP A  27 " =    0.851
peak=   -3.333 closest distance to " O   ILE A  49 " =    1.654
peak=   -3.332 closest distance to " CB  SER A 276 " =    1.469
peak=   -3.328 closest distance to " CD1 LEU A 255 " =    2.396
peak=   -3.323 closest distance to " CG  GLN A 122 " =    1.462
peak=   -3.322 closest distance to " CG  PRO A 213 " =    1.180
peak=   -3.322 closest distance to " O   HOH Z 210 " =    1.851
peak=   -3.321 closest distance to " CD2 TRP A 150 " =    1.283
peak=   -3.321 closest distance to " O   HOH Z 368 " =    1.719
peak=   -3.320 closest distance to " CG2 ILE A 120 " =    1.224
peak=   -3.320 closest distance to " O   HOH Z 231 " =    1.298
peak=   -3.313 closest distance to " N   PRO A  90 " =    1.249
peak=   -3.313 closest distance to " OH  TYR A 293 " =    1.301
peak=   -3.309 closest distance to " O   HOH Z 145 " =    2.218
peak=   -3.309 closest distance to " N   THR A 220 " =    1.615
peak=   -3.308 closest distance to " O   THR A 178 " =    1.247
peak=   -3.306 closest distance to " CA  GLY A  80 " =    1.224
peak=   -3.302 closest distance to " O   HOH Z  52 " =    1.368
peak=   -3.300 closest distance to " O   TYR A  30 " =    1.296
peak=   -3.290 closest distance to " N   ASN A 284 " =    0.957
peak=   -3.290 closest distance to " N   VAL A 125 " =    1.175
peak=   -3.288 closest distance to " O   SER A  32 " =    1.019
peak=   -3.285 closest distance to " N   GLN A 122 " =    1.305
peak=   -3.278 closest distance to " O   THR A  82 " =    1.012
peak=   -3.276 closest distance to " N   ARG A 259 " =    1.748
peak=   -3.274 closest distance to " N   ARG A 156 " =    0.898
peak=   -3.268 closest distance to " O   ALA A  51 " =    1.638
peak=   -3.268 closest distance to " CA  SER A 271 " =    2.216
peak=   -3.263 closest distance to " SD  MET A 105 " =    2.059
peak=   -3.262 closest distance to " O   ARG A  66 " =    1.019
peak=   -3.255 closest distance to " CE1 HIS A  86 " =    2.061
peak=   -3.255 closest distance to " N   SER A 210 " =    1.139
peak=   -3.254 closest distance to " OG1 THR A  18 " =    1.143
peak=   -3.252 closest distance to " CB  TYR A  68 " =    1.759
peak=   -3.249 closest distance to " O   HOH Z 345 " =    2.157
peak=   -3.240 closest distance to " CD2 TYR A 293 " =    2.224
peak=   -3.240 closest distance to " O   HOH Z 362 " =    4.225
peak=   -3.234 closest distance to " O   HOH Z 208 " =    1.646
peak=   -3.230 closest distance to " O   PRO A 243 " =    1.243
peak=   -3.230 closest distance to " O   HOH Z  30 " =    1.053
peak=   -3.230 closest distance to " O   HOH Z 390 " =    2.534
peak=   -3.220 closest distance to " CG1BVAL A 121 " =    1.631
peak=   -3.220 closest distance to " CG  TYR A  30 " =    1.038
peak=   -3.219 closest distance to " O   HOH Z 148 " =    3.055
peak=   -3.216 closest distance to " CD2 PHE A 283 " =    1.126
peak=   -3.214 closest distance to " CG  GLN A  73 " =    1.075
peak=   -3.212 closest distance to " O   HOH Z 137 " =    0.883
peak=   -3.212 closest distance to " CA  TRP A 274 " =    1.453
peak=   -3.211 closest distance to " O   HOH Z 222 " =    1.897
peak=   -3.209 closest distance to " O   HOH Z 234 " =    1.092
peak=   -3.208 closest distance to " CD2 PHE A  61 " =    0.875
peak=   -3.204 closest distance to " O   LEU A 101 " =    1.066
peak=   -3.204 closest distance to " O   ALA A 129 " =    2.360
peak=   -3.196 closest distance to " NE  ARG A  66 " =    0.740
peak=   -3.193 closest distance to " O   HOH Z 386 " =    2.115
peak=   -3.189 closest distance to " O   HOH Z 131 " =    3.772
peak=   -3.189 closest distance to " CG  ARG A 138 " =    1.134
peak=   -3.187 closest distance to " O   HOH Z 320 " =    1.320
peak=   -3.187 closest distance to " O   HOH Z  73 " =    1.856
peak=   -3.186 closest distance to " CG BMET A  47 " =    1.033
peak=   -3.183 closest distance to " O   HOH Z  29 " =    1.078
peak=   -3.182 closest distance to " CG  TYR A 172 " =    2.074
peak=   -3.182 closest distance to " NZ  LYS A 119 " =    0.736
peak=   -3.180 closest distance to " O   HOH Z 352 " =    0.904
peak=   -3.178 closest distance to " C   ASN A 284 " =    1.031
peak=   -3.178 closest distance to " CE3 TRP A 179 " =    2.404
peak=   -3.176 closest distance to " O   LYS A 119 " =    1.290
peak=   -3.175 closest distance to " O   SER A  22 " =    0.982
peak=   -3.169 closest distance to " CB  TRP A  85 " =    1.623
peak=   -3.164 closest distance to " C   ASP A 270 " =    1.130
peak=   -3.164 closest distance to " OE1 GLN A  55 " =    1.115
peak=   -3.162 closest distance to " OE1 GLU A  37 " =    1.242
peak=   -3.156 closest distance to " O   GLN A  88 " =    0.881
peak=   -3.155 closest distance to " OG1 THR A  42 " =    0.812
peak=   -3.153 closest distance to " O   ALA A 100 " =    2.503
peak=   -3.152 closest distance to " NE1 TRP A 123 " =    1.067
peak=   -3.152 closest distance to " O   HOH Z 273 " =    4.465
peak=   -3.150 closest distance to " O   ALA A 131 " =    1.019
peak=   -3.150 closest distance to " O   HOH Z 190 " =    1.276
peak=   -3.146 closest distance to " O   HOH Z 337 " =    2.176
peak=   -3.144 closest distance to " CB  ASN A 284 " =    1.026
peak=   -3.143 closest distance to " CD  GLU A 277 " =    2.095
peak=   -3.143 closest distance to " O   HOH Z 132 " =    3.074
peak=   -3.142 closest distance to " O   HOH Z 165 " =    2.194
peak=   -3.138 closest distance to " CG  ASN A  69 " =    1.510
peak=   -3.121 closest distance to " O   HOH Z 193 " =    1.618
peak=   -3.117 closest distance to " CB  ALA A 100 " =    2.056
peak=   -3.114 closest distance to " OG BSER A  99 " =    1.073
peak=   -3.114 closest distance to " CD1 TRP A 179 " =    0.746
peak=   -3.110 closest distance to " O   HOH Z 266 " =    4.512
peak=   -3.109 closest distance to " N   THR A 246 " =    0.765
peak=   -3.104 closest distance to " CB  ARG A 159 " =    1.690
peak=   -3.103 closest distance to " O   HOH Z   9 " =    2.766
peak=   -3.095 closest distance to " O   HOH Z 258 " =    4.557
peak=   -3.093 closest distance to " O   ALA A 291 " =    1.100
peak=   -3.089 closest distance to " CA  LEU A 143 " =    1.258
peak=   -3.088 closest distance to " O   HOH Z 148 " =    1.587
peak=   -3.075 closest distance to " O   HOH Z 227 " =    2.122
peak=   -3.072 closest distance to " CA  ASN A  69 " =    0.857
peak=   -3.069 closest distance to " O   SER A  63 " =    1.100
peak=   -3.061 closest distance to " O   HOH Z  88 " =    1.657
peak=   -3.061 closest distance to " O   LEU A 297 " =    0.918
peak=   -3.047 closest distance to " OG  SER A  97 " =    2.344
peak=   -3.041 closest distance to " O   HOH Z   1 " =    3.263
peak=   -3.036 closest distance to " O   HOH Z  16 " =    1.133
peak=   -3.033 closest distance to " N   ARG A 138 " =    1.534
peak=   -3.033 closest distance to " CA  SER A  63 " =    1.844
peak=   -3.029 closest distance to " OD2 ASP A  27 " =    0.857
peak=   -3.017 closest distance to " N   THR A  42 " =    0.883

================= 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    :  0.5177 0.5277   6.312768e+00   6.309553e+00
   1_bss:  0.5101 0.5153   6.308412e+00   6.302202e+00
   1_xyz:  0.4661 0.4963   6.267945e+00   6.288098e+00
   1_adp:  0.4285 0.4955   6.235979e+00   6.285269e+00
   1_occ:  0.4281 0.4958   6.236720e+00   6.285947e+00
   2_bss:  0.4278 0.4944   6.237287e+00   6.285112e+00
   2_xyz:  0.3932 0.4724   6.185523e+00   6.266666e+00
   2_adp:  0.3863 0.4708   6.180953e+00   6.264896e+00
   2_occ:  0.3862 0.4706   6.180542e+00   6.264826e+00
   3_bss:  0.3866 0.4699   6.181013e+00   6.264675e+00
   3_xyz:  0.3458 0.4301   6.097672e+00   6.216256e+00
   3_adp:  0.3199 0.4188   6.063339e+00   6.209122e+00
   3_occ:  0.3198 0.4190   6.063597e+00   6.209455e+00
   4_bss:  0.3200 0.4178   6.063268e+00   6.208044e+00
   4_xyz:  0.2929 0.3858   5.987029e+00   6.152448e+00
   4_adp:  0.2859 0.3643   5.957332e+00   6.102848e+00
   4_occ:  0.2855 0.3628   5.956256e+00   6.102031e+00
   5_bss:  0.2849 0.3627   5.955670e+00   6.101576e+00
   5_xyz:  0.2262 0.2994   5.759571e+00   5.948840e+00
   5_adp:  0.1994 0.2739   5.656074e+00   5.867130e+00
   5_occ:  0.1990 0.2735   5.654342e+00   5.865134e+00
   5_bss:  0.1987 0.2706   5.650394e+00   5.860703e+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:  0.391   4.657   5.505   8.181   7.957   0.000   0.000   0.000
   1_xyz:  0.391   4.657   5.505   8.181   7.957   0.000   0.000   0.000
   1_adp:  0.391   4.657   5.505   8.181   7.957   0.000   0.000   0.000
   1_occ:  0.391   4.657   5.505   8.181   7.957   0.000   0.000   0.000
   2_bss:  0.372  32.588   3.428   4.849   5.579   0.000   0.000   0.000
   2_xyz:  0.372  32.588   3.428   4.849   5.579   0.000   0.000   0.000
   2_adp:  0.372  32.588   3.428   4.849   5.579   0.000   0.000   0.000
   2_occ:  0.372  32.588   3.428   4.849   5.579   0.000   0.000   0.000
   3_bss:  0.353  32.588   2.545   3.369   3.912   0.000   0.000   0.000
   3_xyz:  0.353  32.588   2.545   3.369   3.912   0.000   0.000   0.000
   3_adp:  0.353  32.588   2.545   3.369   3.912   0.000   0.000   0.000
   3_occ:  0.353  32.588   2.545   3.369   3.912   0.000   0.000   0.000
   4_bss:  0.322  32.588   2.749   2.836   3.562   0.000   0.000   0.000
   4_xyz:  0.322  32.588   2.749   2.836   3.562   0.000   0.000   0.000
   4_adp:  0.322  32.588   2.749   2.836   3.562   0.000   0.000   0.000
   4_occ:  0.322  32.588   2.749   2.836   3.562   0.000   0.000   0.000
   5_bss:  0.340  40.588   1.468   1.707   2.300   0.000   0.000   0.000
   5_xyz:  0.340  40.588   1.468   1.707   2.300   0.000   0.000   0.000
   5_adp:  0.340  40.588   1.468   1.707   2.300   0.000   0.000   0.000
   5_occ:  0.340  40.588   1.468   1.707   2.300   0.000   0.000   0.000
   5_bss:  0.325  44.051  -0.288  -0.387   0.675   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  69.857 0.2656  0.3268    91599.026
   1_bss:  69.978 0.2630  0.3897    89319.633
   1_xyz:  63.991 0.3408  0.4986    79454.303
   1_adp:  61.498 0.3737  0.6144    77910.567
   1_occ:  61.794 0.3699  0.6066    78709.458
   2_bss:  61.334 0.3758  0.5706    78037.997
   2_xyz:  57.512 0.4244  0.6438    69825.619
   2_adp:  56.666 0.4353  0.6751    68506.313
   2_occ:  56.612 0.4360  0.6757    68396.516
   3_bss:  56.495 0.4373  0.6471    68090.948
   3_xyz:  49.532 0.5253  0.7803    55298.268
   3_adp:  47.887 0.5460  0.7931    53298.109
   3_occ:  47.929 0.5455  0.7923    53376.723
   4_bss:  47.891 0.5459  0.7862    53188.286
   4_xyz:  42.634 0.6101  0.8659    42955.945
   4_adp:  38.391 0.6619  0.9135    36929.575
   4_occ:  38.316 0.6628  0.9142    36771.060
   5_bss:  38.253 0.6635  0.8750    36678.194
   5_xyz:  30.249 0.7553  0.9687    23459.506
   5_adp:  26.813 0.7930  0.9829    19320.595
   5_occ:  26.755 0.7937  0.9832    19230.259
   5_bss:  26.595 0.7951  0.9511    18919.215
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.086   5.2523e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.086   5.2523e+01
   1_xyz:   1.819  0.015  0.112 18.529  0.007  4.103   1.6549e-01
   1_adp:   1.819  0.015  0.112 18.529  0.007  4.103   1.6549e-01
   1_occ:   1.819  0.015  0.112 18.529  0.007  4.103   1.6549e-01
   2_bss:   1.819  0.015  0.112 18.529  0.007  4.103   1.6549e-01
   2_xyz:   1.143  0.009  0.078 16.730  0.005  4.117   9.9785e-02
   2_adp:   1.143  0.009  0.078 16.730  0.005  4.117   9.9785e-02
   2_occ:   1.143  0.009  0.078 16.730  0.005  4.117   9.9785e-02
   3_bss:   1.143  0.009  0.078 16.730  0.005  4.117   9.9785e-02
   3_xyz:   1.304  0.009  0.091 17.155  0.005  4.100   1.0558e-01
   3_adp:   1.304  0.009  0.091 17.155  0.005  4.100   1.0558e-01
   3_occ:   1.304  0.009  0.091 17.155  0.005  4.100   1.0558e-01
   4_bss:   1.304  0.009  0.091 17.155  0.005  4.100   1.0558e-01
   4_xyz:   1.004  0.007  0.068 16.094  0.004  4.111   7.1242e-02
   4_adp:   1.004  0.007  0.068 16.094  0.004  4.111   7.1242e-02
   4_occ:   1.004  0.007  0.068 16.094  0.004  4.111   7.1242e-02
   5_bss:   1.004  0.007  0.068 16.094  0.004  4.111   7.1242e-02
   5_xyz:   1.217  0.009  0.082 16.188  0.005  4.103   8.8161e-02
   5_adp:   1.217  0.009  0.082 16.188  0.005  4.103   8.8161e-02
   5_occ:   1.217  0.009  0.082 16.188  0.005  4.103   8.8161e-02
   5_bss:   1.217  0.009  0.082 16.188  0.005  4.103   8.8161e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.126   6.8008e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.126   6.8008e+00
   1_xyz:  14.016  0.211  0.472 89.195  0.063  2.093   1.0631e-01
   1_adp:  14.016  0.211  0.472 89.195  0.063  2.093   1.0631e-01
   1_occ:  14.016  0.211  0.472 89.195  0.063  2.093   1.0631e-01
   2_bss:  14.016  0.211  0.472 89.195  0.063  2.093   1.0631e-01
   2_xyz:   6.098  0.068  0.276 83.388  0.051  2.098   1.7277e-01
   2_adp:   6.098  0.068  0.276 83.388  0.051  2.098   1.7277e-01
   2_occ:   6.098  0.068  0.276 83.388  0.051  2.098   1.7277e-01
   3_bss:   6.098  0.068  0.276 83.388  0.051  2.098   1.7277e-01
   3_xyz:   8.934  0.048  0.342 85.912  0.038  2.143   6.7074e-02
   3_adp:   8.934  0.048  0.342 85.912  0.038  2.143   6.7074e-02
   3_occ:   8.934  0.048  0.342 85.912  0.038  2.143   6.7074e-02
   4_bss:   8.934  0.048  0.342 85.912  0.038  2.143   6.7074e-02
   4_xyz:   5.816  0.066  0.252 77.214  0.027  2.292   9.5738e-02
   4_adp:   5.816  0.066  0.252 77.214  0.027  2.292   9.5738e-02
   4_occ:   5.816  0.066  0.252 77.214  0.027  2.292   9.5738e-02
   5_bss:   5.816  0.066  0.252 77.214  0.027  2.292   9.5738e-02
   5_xyz:   7.677  0.048  0.305 86.570  0.029  2.181   8.0958e-02
   5_adp:   7.677  0.048  0.305 86.570  0.029  2.181   8.0958e-02
   5_occ:   7.677  0.048  0.305 86.570  0.029  2.181   8.0958e-02
   5_bss:   7.677  0.048  0.305 86.570  0.029  2.181   8.0958e-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: 113.13   0.00  17.84  93.99   0.00  17.14 113.13   0.00  21.65
   1_occ: 113.13   0.00  17.84  93.99   0.00  17.14 113.13   0.00  21.65
   2_bss: 113.13   0.00  17.84  93.99   0.00  17.14 113.13   0.00  21.65
   2_xyz: 113.13   0.00  17.84  93.99   0.00  17.14 113.13   0.00  21.65
   2_adp: 117.01   0.00  16.92  96.59   0.00  16.11 117.01   0.00  21.37
   2_occ: 117.01   0.00  16.92  96.59   0.00  16.11 117.01   0.00  21.37
   3_bss: 117.01   0.00  16.92  96.59   0.00  16.11 117.01   0.00  21.37
   3_xyz: 117.01   0.00  16.92  96.59   0.00  16.11 117.01   0.00  21.37
   3_adp: 136.08   0.00  19.37 136.08   0.00  17.43 135.47   0.00  29.90
   3_occ: 136.08   0.00  19.37 136.08   0.00  17.43 135.47   0.00  29.90
   4_bss: 136.08   0.00  19.37 136.08   0.00  17.43 135.47   0.00  29.90
   4_xyz: 136.08   0.00  19.37 136.08   0.00  17.43 135.47   0.00  29.90
   4_adp: 127.05   0.00  15.33 127.05   0.00  12.74 124.59   0.00  29.43
   4_occ: 127.05   0.00  15.33 127.05   0.00  12.74 124.59   0.00  29.43
   5_bss: 127.05   0.00  15.33 127.05   0.00  12.74 124.59   0.00  29.43
   5_xyz: 127.05   0.00  15.33 127.05   0.00  12.74 124.59   0.00  29.43
   5_adp: 123.85   0.00  15.61 123.85   0.00  11.20 120.07   1.70  39.63
   5_occ: 123.85   0.00  15.61 123.85   0.00  11.20 120.07   1.70  39.63
   5_bss: 124.74   0.89  16.50 124.74   0.89  12.09 120.96   2.60  40.53
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.303    0.024    0.420
   1_adp:    1.303    0.024    0.420
   1_occ:    1.303    0.024    0.420
   2_bss:    1.303    0.024    0.420
   2_xyz:    1.680    0.040    0.542
   2_adp:    1.680    0.040    0.542
   2_occ:    1.680    0.040    0.542
   3_bss:    1.680    0.040    0.542
   3_xyz:    1.770    0.045    0.691
   3_adp:    1.770    0.045    0.691
   3_occ:    1.770    0.045    0.691
   4_bss:    1.770    0.045    0.691
   4_xyz:    1.949    0.023    0.772
   4_adp:    1.949    0.023    0.772
   4_occ:    1.949    0.023    0.772
   5_bss:    1.949    0.023    0.772
   5_xyz:    2.273    0.058    0.928
   5_adp:    2.273    0.058    0.928
   5_occ:    2.273    0.058    0.928
   5_bss:    2.273    0.058    0.928
------------------------------------------------------------------------

CPU time actual refinement: 344.23


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_484/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_484/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_484/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_484/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_484/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 344.07 
  Macro-tasks:
    bulk solvent and scale       = 44.42  
    individual site refinement   = 146.98 
    weights calculation          = 33.80  
    collect and process          = 6.23   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 231.54 
  Micro-tasks:
    mask                            = 2.83   
    f_calc                          = 108.59 
    alpha_beta                      = 8.70   
    target                          = 1.23   
    gradients_wrt_atomic_parameters = 113.30 
    fmodel                         = 7.41   
    r_factors                      = 0.15   
    phase_errors                   = 9.57   
    foms                           = 0.27   
    TOTAL for micro-tasks          = 252.05 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.908 micro seconds
Total CPU time: 5.96 minutes
from_scatterers_fft:    602 calls, 108.10 s
gradients_fft:          547 calls, 102.34 s

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

# Date 2008-01-16 Time 01:40:32 PST -0800 (1200476432.15 s)
Start R-work = 0.5177, R-free = 0.5277 (no bulk solvent and anisotropic scale)
Final R-work = 0.2114, R-free = 0.2846 (no bulk solvent and anisotropic scale)

Start R-work = 0.5101, R-free = 0.5153
Final R-work = 0.1987, R-free = 0.2706