# Date 2008-01-16 Time 00:45:21 PST -0800 (1200473121.77 s)
#phil __OFF__

Command line arguments: "../130.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 5990
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 130

-------------------------------------------------------------------------------
  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: (68.845, 45.7567, 88.1178, 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: 3.24, per 1000 atoms: 1.15


================================== 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: (68.845, 45.7567, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8497 1.95246
Completeness in resolution range: 0.941824
Completeness with d_max=infinity: 0.93898

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.8497
                             d_min =   1.9525

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: (68.845, 45.7567, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8497 1.95246
Completeness in resolution range: 0.941824
Completeness with d_max=infinity: 0.93898

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.8501 -  4.1782 [2189/2213]  1967   222  10.1%
  bin  2:  4.1782 -  3.3286 [2098/2118]  1890   208   9.9%
  bin  3:  3.3286 -  2.9115 [2082/2101]  1879   203   9.8%
  bin  4:  2.9115 -  2.6469 [2035/2065]  1821   214  10.5%
  bin  5:  2.6469 -  2.4581 [2043/2062]  1838   205  10.0%
  bin  6:  2.4581 -  2.3137 [2040/2065]  1839   201   9.9%
  bin  7:  2.3137 -  2.1982 [2020/2048]  1821   199   9.9%
  bin  8:  2.1982 -  2.1028 [2009/2045]  1809   200  10.0%
  bin  9:  2.1028 -  2.0221 [1974/2045]  1783   191   9.7%
  bin 10:  2.0221 -  1.9525 [1099/2037]   983   116  10.6%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_130/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.12 -     1.87: 18
        1.87 -     2.63: 126
        2.63 -     3.39: 4375
        3.39 -     4.14: 9543
        4.14 -     4.90: 14749
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OE1 GLN A  55 " - " O   HOH Z 403 "  1.117 3.040 -x+1,y-1/2,-z+1/2
  " NH1 ARG A  24 " - " O   GLY A  91 "  1.319 3.120 -x+1,y+1/2,-z+1/2
  " O   HOH Z  43 " - " O   HOH Z 169 "  1.364 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z 169 " - " O   HOH Z  43 "  1.364 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  70 " - " O   HOH Z 302 "  1.481 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28806 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_130/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_130/model_refine_001.geo

CPU time processing inputs: 9.27


============================ 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 = 68.845 45.75675 88.1178 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 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5255   r_free= 0.5244   ksol= 0.00   Bsol= 0.00   scale= 0.765    |
|                                                                             |
| 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: 6.316209                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8501 -  4.6603 0.99   1421  154 0.4487 0.4484      6.6793      6.6971|
|  2:  4.6603 -  3.7181 0.99   1368  155 0.4718 0.4989      6.8747      6.9042|
|  3:  3.7181 -  3.2537 0.99   1332  150 0.5087 0.4612      6.7476      6.7467|
|  4:  3.2537 -  2.9588 0.99   1328  148 0.5301 0.5225      6.5796      6.5369|
|  5:  2.9588 -  2.7482 0.99   1329  144 0.5574 0.5213      6.3902      6.4492|
|  6:  2.7482 -  2.5870 0.99   1325  150 0.5505 0.5486      6.3112      6.2211|
|  7:  2.5870 -  2.4581 0.99   1292  151 0.5506 0.5335      6.2494      6.1568|
|  8:  2.4581 -  2.3515 0.98   1321  143 0.5710 0.5434      6.1973      6.2371|
|  9:  2.3515 -  2.2613 0.98   1294  137 0.5466 0.5861      6.1224      6.2112|
| 10:  2.2613 -  2.1835 1.00   1307  145 0.5493 0.6042      6.1155      6.1126|
| 11:  2.1835 -  2.1155 0.98   1283  147 0.5478 0.5582      6.0261      6.0525|
| 12:  2.1155 -  2.0552 0.98   1298  140 0.5519 0.5346      5.9743      5.9749|
| 13:  2.0552 -  2.0012 0.90   1181  130 0.5547 0.5542      5.9011      5.8398|
| 14:  2.0012 -  1.9525 0.43    551   65 0.5510 0.5386      5.8929       5.805|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8501 -  4.6603  1421   154  0.61  42.27   0.76     0.67     104222.47|
|  2:  4.6603 -  3.7181  1368   155  0.57  46.08   0.83     0.65     162399.95|
|  3:  3.7181 -  3.2537  1332   150  0.42  57.81   0.81     0.56     170186.78|
|  4:  3.2537 -  2.9588  1328   148  0.30  67.24   0.76     0.40     150357.28|
|  5:  2.9588 -  2.7482  1329   144  0.23  72.87   0.70     0.30     107211.15|
|  6:  2.7482 -  2.5870  1325   150  0.20  75.21   0.70     0.24      90871.20|
|  7:  2.5870 -  2.4581  1292   151  0.16  78.43   0.73     0.19      79306.12|
|  8:  2.4581 -  2.3515  1321   143  0.15  78.65   0.71     0.19      72306.84|
|  9:  2.3515 -  2.2613  1294   137  0.13  80.47   0.72     0.16      66564.93|
| 10:  2.2613 -  2.1835  1307   145  0.15  79.01   0.74     0.18      58744.67|
| 11:  2.1835 -  2.1155  1283   147  0.11  81.80   0.75     0.15      57940.14|
| 12:  2.1155 -  2.0552  1298   140  0.14  79.30   0.74     0.20      50825.12|
| 13:  2.0552 -  2.0012  1181   130  0.19  75.75   0.72     0.26      42907.04|
| 14:  2.0012 -  1.9525   551    65  0.35  64.23   0.72     0.38      30800.75|
|alpha:            min =        0.15 max =            0.67 mean =         0.33|
|beta:             min =    30800.75 max =       170186.78 mean =     92363.14|
|figures of merit: min =        0.00 max =            1.00 mean =         0.27|
|phase err.(work): min =        0.00 max =           90.00 mean =        69.84|
|phase err.(test): min =        0.00 max =           89.95 mean =        70.13|
|-----------------------------------------------------------------------------|

============================== 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 = 39.093921             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.125   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.362853              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.081   (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 |  1.166 -  1.540:        8 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.540 -  1.913:       44 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.913 -  2.286:      173 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.286 -  2.660:      720 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.660 -  3.033:     1482 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.033 -  3.407:     2655 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.407 -  3.780:     4023 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.780 -  4.153:     5187 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.153 -  4.527:     6680 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.527 -  4.900:     7887 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.021 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.085    4.900  1.166 |       3.153 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.435)------------------------------------------|
|    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 = 11.435)------------------------------------------|
|    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 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5292   r_free= 0.5245   ksol= 0.00   Bsol= 0.00   scale= 0.737    |
|                                                                             |
| 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: 6.315977                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5173   r_free= 0.5157   ksol= 0.36   Bsol= 0.00   scale= 0.954    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.56,8.32,9.97,0.00,0.00,0.00); trace/3= 8.29                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.00 A                  |
| x-ray target function (ml) for work reflections: 6.312215                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 27.547388             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 87.203   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.529293              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.105   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5173      final r-factor (work) = 0.4679          |
| start r-factor (free) = 0.5157      final r-factor (free) = 0.4996          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 139.9525 = 27.55 * 0.50 * 6.3114 + 1.00 * 53.0207                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 86.6458 = 27.55 * 0.50 * 6.2780 + 1.00 * 0.1741                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4679      final r-factor (work) = 0.4377          |
| start r-factor (free) = 0.4996      final r-factor (free) = 0.4960          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.8934 = 2.53 * 1.00 * 6.2780 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.8263 = 2.53 * 1.00 * 6.2486 + 1.00 * 0.0218                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.435)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.60   17.16    None  None   None       |
|    all(noH): 2823   0      0.00    97.60   17.16    None  None   None       |
|    Sol.    : 438    0      0.00    97.60   21.60    None  None   None       |
|    Mac.    : 2385   0      0.00    75.64   16.35    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 -   9.760:  943   |   5:    48.798 -  58.557:   48        |
|      1:     9.760 -  19.519:  879   |   6:    58.557 -  68.317:   14        |
|      2:    19.519 -  29.279:  536   |   7:    68.317 -  78.076:    8        |
|      3:    29.279 -  39.038:  271   |   8:    78.076 -  87.836:    1        |
|      4:    39.038 -  48.798:  122   |   9:    87.836 -  97.595:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4377 r_free = 0.4960             target_work(ml) = 6.243         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4370 r_free = 0.4967             target_work(ml) = 6.242         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4370   r_free= 0.4967   ksol= 0.36   Bsol= 0.00   scale= 1.105    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.56,8.32,9.97,0.00,0.00,0.00); trace/3= 8.29                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.242305                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4368   r_free= 0.4964   ksol= 0.35   Bsol= 25.42   scale= 1.029   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.78,5.13,6.71,0.00,0.00,0.00); trace/3= 5.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.244030                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.913474             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.118  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.160007              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.318  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4368      final r-factor (work) = 0.4004          |
| start r-factor (free) = 0.4964      final r-factor (free) = 0.4741          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.6346 = 13.91 * 0.50 * 6.2472 + 1.00 * 0.1741                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.3304 = 13.91 * 0.50 * 6.2146 + 1.00 * 0.0973                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4004      final r-factor (work) = 0.3904          |
| start r-factor (free) = 0.4741      final r-factor (free) = 0.4683          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.2311 = 1.16 * 1.00 * 6.2146 + 1.00 * 0.0222                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.1933 = 1.16 * 1.00 * 6.1877 + 1.00 * 0.0155                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.435)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    92.67   16.87    None  None   None       |
|    all(noH): 2823   0      0.00    92.67   16.87    None  None   None       |
|    Sol.    : 438    0      0.00    92.67   22.00    None  None   None       |
|    Mac.    : 2385   0      0.00    60.26   15.93    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 -   9.267:  832   |   5:    46.335 -  55.602:   33        |
|      1:     9.267 -  18.534:  909   |   6:    55.602 -  64.869:   15        |
|      2:    18.534 -  27.801:  624   |   7:    64.869 -  74.136:    3        |
|      3:    27.801 -  37.068:  297   |   8:    74.136 -  83.403:    1        |
|      4:    37.068 -  46.335:  108   |   9:    83.403 -  92.670:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3904 r_free = 0.4683             target_work(ml) = 6.184         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3902 r_free = 0.4684             target_work(ml) = 6.184         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3902   r_free= 0.4684   ksol= 0.35   Bsol= 25.42   scale= 1.073   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.78,5.13,6.71,0.00,0.00,0.00); trace/3= 5.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.74 A                  |
| x-ray target function (ml) for work reflections: 6.184442                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3906   r_free= 0.4686   ksol= 0.33   Bsol= 25.42   scale= 1.035   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.52,3.75,5.00,0.00,0.00,0.00); trace/3= 3.76                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.74 A                  |
| x-ray target function (ml) for work reflections: 6.186496                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.522810             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 108.370  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.175977              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 107.739  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3906      final r-factor (work) = 0.3484          |
| start r-factor (free) = 0.4686      final r-factor (free) = 0.4211          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.8408 = 12.52 * 0.50 * 6.1877 + 1.00 * 0.0973                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.6218 = 12.52 * 0.50 * 6.1513 + 1.00 * 0.1059                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3484      final r-factor (work) = 0.3280          |
| start r-factor (free) = 0.4211      final r-factor (free) = 0.4155          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.2485 = 1.18 * 1.00 * 6.1513 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.1648 = 1.18 * 1.00 * 6.0782 + 1.00 * 0.0170                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.435)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    86.28   16.97    None  None   None       |
|    all(noH): 2823   0      0.00    86.28   16.97    None  None   None       |
|    Sol.    : 438    0      0.00    86.28   27.06    None  None   None       |
|    Mac.    : 2385   0      0.00    71.33   15.12    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 -   8.628:  851   |   5:    43.139 -  51.767:   74        |
|      1:     8.628 -  17.256:  806   |   6:    51.767 -  60.395:   29        |
|      2:    17.256 -  25.884:  581   |   7:    60.395 -  69.023:   11        |
|      3:    25.884 -  34.512:  306   |   8:    69.023 -  77.651:    6        |
|      4:    34.512 -  43.139:  158   |   9:    77.651 -  86.279:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3280 r_free = 0.4155             target_work(ml) = 6.071         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3277 r_free = 0.4154             target_work(ml) = 6.071         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3277   r_free= 0.4154   ksol= 0.33   Bsol= 25.42   scale= 1.070   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.52,3.75,5.00,0.00,0.00,0.00); trace/3= 3.76                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.070576                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3271   r_free= 0.4156   ksol= 0.34   Bsol= 58.12   scale= 1.030   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.22,2.22,3.38,0.00,0.00,0.00); trace/3= 2.27                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.071045                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.008264             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.508  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.685466              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 154.987  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3271      final r-factor (work) = 0.2818          |
| start r-factor (free) = 0.4156      final r-factor (free) = 0.3682          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.5156 = 10.01 * 0.50 * 6.0769 + 1.00 * 0.1059                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.2357 = 10.01 * 0.50 * 6.0231 + 1.00 * 0.0953                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2818      final r-factor (work) = 0.2641          |
| start r-factor (free) = 0.3682      final r-factor (free) = 0.3452          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1456 = 0.69 * 1.00 * 6.0231 + 1.00 * 0.0170                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0795 = 0.69 * 1.00 * 5.9316 + 1.00 * 0.0135                               |
|-----------------------------------------------------------------------------|
| number of iterations = 20      |    number of function evaluations = 24     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.435)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    76.96   16.16    None  None   None       |
|    all(noH): 2823   0      0.00    76.96   16.16    None  None   None       |
|    Sol.    : 438    0      1.54    76.96   31.85    None  None   None       |
|    Mac.    : 2385   0      0.00    74.44   13.28    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 -   7.696:  843   |   5:    38.481 -  46.177:  110        |
|      1:     7.696 -  15.392:  825   |   6:    46.177 -  53.873:   50        |
|      2:    15.392 -  23.088:  486   |   7:    53.873 -  61.569:   19        |
|      3:    23.088 -  30.784:  297   |   8:    61.569 -  69.265:   15        |
|      4:    30.784 -  38.481:  170   |   9:    69.265 -  76.961:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2641 r_free = 0.3452             target_work(ml) = 5.900         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2638 r_free = 0.3446             target_work(ml) = 5.899         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2638   r_free= 0.3446   ksol= 0.34   Bsol= 58.12   scale= 1.047   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.22,2.22,3.38,0.00,0.00,0.00); trace/3= 2.27                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.40 A                  |
| x-ray target function (ml) for work reflections: 5.898809                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2634   r_free= 0.3436   ksol= 0.34   Bsol= 59.50   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.18,0.94,2.50,0.00,0.00,0.00); trace/3= 1.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.40 A                  |
| x-ray target function (ml) for work reflections: 5.897860                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.952425              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 107.220  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.341302              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 114.912  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2634      final r-factor (work) = 0.2154          |
| start r-factor (free) = 0.3436      final r-factor (free) = 0.2807          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.7479 = 5.95 * 0.50 * 5.9312 + 1.00 * 0.0953                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.4169 = 5.95 * 0.50 * 5.8255 + 1.00 * 0.0790                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2154      final r-factor (work) = 0.1918          |
| start r-factor (free) = 0.2807      final r-factor (free) = 0.2624          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.8271 = 1.34 * 1.00 * 5.8255 + 1.00 * 0.0134                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.6164 = 1.34 * 1.00 * 5.6665 + 1.00 * 0.0159                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.435)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    85.92   16.76    None  None   None       |
|    all(noH): 2823   0      0.00    85.92   16.76    None  None   None       |
|    Sol.    : 438    0      2.42    85.20   41.73    None  None   None       |
|    Mac.    : 2385   0      0.00    85.92   12.18    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 -   8.592: 1095   |   5:    42.958 -  51.550:  125        |
|      1:     8.592 -  17.183:  867   |   6:    51.550 -  60.141:   82        |
|      2:    17.183 -  25.775:  309   |   7:    60.141 -  68.733:   43        |
|      3:    25.775 -  34.367:  139   |   8:    68.733 -  77.325:   23        |
|      4:    34.367 -  42.958:  130   |   9:    77.325 -  85.916:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1918 r_free = 0.2624             target_work(ml) = 5.629         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1916 r_free = 0.2622             target_work(ml) = 5.628         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1916   r_free= 0.2622   ksol= 0.34   Bsol= 59.50   scale= 1.036   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.18,0.94,2.50,0.00,0.00,0.00); trace/3= 1.21                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.627692                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8501 -  4.6603 0.99   1421  154 0.1271 0.1633      5.6315      5.8163|
|  2:  4.6603 -  3.7181 0.99   1368  155 0.1350 0.2010      5.8611       6.189|
|  3:  3.7181 -  3.2537 0.99   1332  150 0.1811 0.2540      5.9888      6.2895|
|  4:  3.2537 -  2.9588 0.99   1328  148 0.2151 0.2980      5.9511      6.1235|
|  5:  2.9588 -  2.7482 0.99   1329  144 0.2214 0.2627      5.7963      5.9729|
|  6:  2.7482 -  2.5870 0.99   1325  150 0.2122 0.3112      5.6711      5.8359|
|  7:  2.5870 -  2.4581 0.99   1292  151 0.2186 0.2910      5.6312      5.7943|
|  8:  2.4581 -  2.3515 0.98   1321  143 0.2230 0.2923      5.6128      5.8412|
|  9:  2.3515 -  2.2613 0.98   1294  137 0.2127 0.2868      5.5212       5.758|
| 10:  2.2613 -  2.1835 1.00   1307  145 0.2020 0.2724      5.4458      5.5735|
| 11:  2.1835 -  2.1155 0.98   1283  147 0.1986 0.3055      5.4097      5.7355|
| 12:  2.1155 -  2.0552 0.98   1298  140 0.2096 0.2967       5.376      5.6801|
| 13:  2.0552 -  2.0012 0.90   1181  130 0.2234 0.2886      5.3404      5.4582|
| 14:  2.0012 -  1.9525 0.43    551   65 0.2106 0.3291      5.3004      5.4809|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8501 -  4.6603  1421   154  0.90  14.06   0.98     0.96      13446.41|
|  2:  4.6603 -  3.7181  1368   155  0.90  15.16   1.06     1.04      22250.13|
|  3:  3.7181 -  3.2537  1332   150  0.83  23.08   1.08     1.06      33288.04|
|  4:  3.2537 -  2.9588  1328   148  0.79  26.95   1.05     0.97      31376.67|
|  5:  2.9588 -  2.7482  1329   144  0.77  29.20   1.03     0.96      24693.74|
|  6:  2.7482 -  2.5870  1325   150  0.77  28.72   1.00     0.92      19127.09|
|  7:  2.5870 -  2.4581  1292   151  0.77  29.40   1.03     0.96      18128.22|
|  8:  2.4581 -  2.3515  1321   143  0.77  29.54   1.03     0.95      16919.84|
|  9:  2.3515 -  2.2613  1294   137  0.78  28.18   1.03     0.94      14243.36|
| 10:  2.2613 -  2.1835  1307   145  0.79  27.79   1.04     0.96      12153.72|
| 11:  2.1835 -  2.1155  1283   147  0.77  29.13   1.08     0.99      12383.83|
| 12:  2.1155 -  2.0552  1298   140  0.76  30.01   1.06     0.98      11604.56|
| 13:  2.0552 -  2.0012  1181   130  0.74  31.99   1.04     0.94      10566.84|
| 14:  2.0012 -  1.9525   551    65  0.80  27.34   1.01     0.90       8698.35|
|alpha:            min =        0.90 max =            1.06 mean =         0.97|
|beta:             min =     8698.35 max =        33288.04 mean =     18265.84|
|figures of merit: min =        0.00 max =            1.00 mean =         0.80|
|phase err.(work): min =        0.00 max =           89.99 mean =        26.27|
|phase err.(test): min =        0.00 max =           89.34 mean =        25.04|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1914   r_free= 0.2622   ksol= 0.33   Bsol= 52.89   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.02,-0.47,1.49,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.626581                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.85 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1914   r_free= 0.2622   ksol= 0.33   Bsol= 52.89   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.02,-0.47,1.49,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.626581                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8501 -  4.6603 0.99   1421  154 0.1249 0.1617       5.618      5.7989|
|  2:  4.6603 -  3.7181 0.99   1368  155 0.1354 0.2011      5.8604      6.1948|
|  3:  3.7181 -  3.2537 0.99   1332  150 0.1811 0.2532      5.9897      6.2864|
|  4:  3.2537 -  2.9588 0.99   1328  148 0.2153 0.2983      5.9506      6.1234|
|  5:  2.9588 -  2.7482 0.99   1329  144 0.2218 0.2612      5.7968      5.9735|
|  6:  2.7482 -  2.5870 0.99   1325  150 0.2119 0.3119      5.6711       5.837|
|  7:  2.5870 -  2.4581 0.99   1292  151 0.2189 0.2916      5.6319      5.7937|
|  8:  2.4581 -  2.3515 0.98   1321  143 0.2229 0.2929      5.6129      5.8412|
|  9:  2.3515 -  2.2613 0.98   1294  137 0.2125 0.2872      5.5217      5.7584|
| 10:  2.2613 -  2.1835 1.00   1307  145 0.2015 0.2723      5.4454       5.574|
| 11:  2.1835 -  2.1155 0.98   1283  147 0.1982 0.3062      5.4091      5.7373|
| 12:  2.1155 -  2.0552 0.98   1298  140 0.2092 0.2969      5.3756      5.6803|
| 13:  2.0552 -  2.0012 0.90   1181  130 0.2235 0.2879      5.3401      5.4576|
| 14:  2.0012 -  1.9525 0.43    551   65 0.2111 0.3298         5.3      5.4825|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8501 -  4.6603  1421   154  0.90  13.74   0.97     0.96      12919.93|
|  2:  4.6603 -  3.7181  1368   155  0.90  14.89   1.05     1.03      21811.36|
|  3:  3.7181 -  3.2537  1332   150  0.83  23.05   1.07     1.05      33318.11|
|  4:  3.2537 -  2.9588  1328   148  0.79  26.89   1.04     0.96      31236.61|
|  5:  2.9588 -  2.7482  1329   144  0.77  29.22   1.01     0.95      24728.22|
|  6:  2.7482 -  2.5870  1325   150  0.77  28.71   0.98     0.90      19171.75|
|  7:  2.5870 -  2.4581  1292   151  0.77  29.42   1.00     0.94      18155.51|
|  8:  2.4581 -  2.3515  1321   143  0.77  29.54   1.01     0.93      16941.53|
|  9:  2.3515 -  2.2613  1294   137  0.78  28.18   1.00     0.92      14267.70|
| 10:  2.2613 -  2.1835  1307   145  0.79  27.80   1.01     0.94      12167.19|
| 11:  2.1835 -  2.1155  1283   147  0.77  29.15   1.04     0.96      12401.91|
| 12:  2.1155 -  2.0552  1298   140  0.76  30.02   1.03     0.95      11614.58|
| 13:  2.0552 -  2.0012  1181   130  0.74  32.00   1.01     0.91      10580.95|
| 14:  2.0012 -  1.9525   551    65  0.80  27.29   0.97     0.87       8690.60|
|alpha:            min =        0.87 max =            1.05 mean =         0.95|
|beta:             min =     8690.60 max =        33318.11 mean =     18196.21|
|figures of merit: min =        0.00 max =            1.00 mean =         0.80|
|phase err.(work): min =        0.00 max =           90.00 mean =        26.22|
|phase err.(test): min =        0.00 max =           89.25 mean =        25.01|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.435)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.64    86.56   17.40    None  None   None       |
|    all(noH): 2823   0      0.64    86.56   17.40    None  None   None       |
|    Sol.    : 438    0      3.06    85.84   42.37    None  None   None       |
|    Mac.    : 2385   0      0.64    86.56   12.82    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:     0.641 -   9.233: 1095   |   5:    43.600 -  52.191:  125        |
|      1:     9.233 -  17.825:  867   |   6:    52.191 -  60.783:   82        |
|      2:    17.825 -  26.416:  309   |   7:    60.783 -  69.375:   43        |
|      3:    26.416 -  35.008:  139   |   8:    69.375 -  77.966:   23        |
|      4:    35.008 -  43.600:  130   |   9:    77.966 -  86.558:   10        |
|                               =>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: 0.709 - 5.802
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 373 from: 373
   mapped sites are within: 0.709 - 5.802

peak=    7.652 closest distance to " N   ARG A 275 " =    1.114
peak=    7.254 closest distance to " CG  ASP A  27 " =    1.121
peak=    6.758 closest distance to " OD2 ASP A 253 " =    1.164
peak=    6.279 closest distance to " O   THR A  82 " =    0.971
peak=    6.201 closest distance to " O   HOH Z 103 " =    1.304
peak=    6.177 closest distance to " C   HIS A 115 " =    0.929
peak=    5.990 closest distance to " O   HOH Z   8 " =    1.269
peak=    5.915 closest distance to " CB  VAL A 230 " =    1.340
peak=    5.905 closest distance to " O   HOH Z 101 " =    1.037
peak=    5.754 closest distance to " O   HOH Z 268 " =    1.437
peak=    5.639 closest distance to " CB  ASP A  27 " =    1.110
peak=    5.451 closest distance to " O   HOH Z 130 " =    2.009
peak=    5.446 closest distance to " OD2 ASP A  27 " =    0.968
peak=    5.347 closest distance to " CE  LYS A 289 " =    1.608
peak=    5.304 closest distance to " O   ARG A 275 " =    0.907
peak=    5.290 closest distance to " O   HOH Z 381 " =    1.320
peak=    5.272 closest distance to " O  BHOH Z  74 " =    1.222
peak=    5.259 closest distance to " N   SER A  63 " =    0.989
peak=    5.221 closest distance to " O   HOH Z 227 " =    2.198
peak=    5.185 closest distance to " OD2 ASP A  27 " =    0.958
peak=    5.138 closest distance to " O   VAL A  72 " =    1.208
peak=    5.132 closest distance to " CB  VAL A 296 " =    1.482
peak=    5.084 closest distance to " O   HOH Z 366 " =    2.616
peak=    5.037 closest distance to " O   HOH Z 422 " =    1.675
peak=    5.020 closest distance to " O   PHE A  61 " =    0.903
peak=    4.945 closest distance to " O   HOH Z 188 " =    2.320
peak=    4.943 closest distance to " O   HOH Z 390 " =    1.334
peak=    4.889 closest distance to " OD2 ASP A  50 " =    0.930
peak=    4.885 closest distance to " CG  LEU A   5 " =    1.605
peak=    4.866 closest distance to " CB  VAL A 230 " =    1.461
peak=    4.833 closest distance to " O   HOH Z 350 " =    2.180
peak=    4.831 closest distance to " CB  ALA A 114 " =    1.001
peak=    4.828 closest distance to " NH1 ARG A 138 " =    1.164
peak=    4.758 closest distance to " O   HOH Z 276 " =    1.623
peak=    4.702 closest distance to " N   ASP A  65 " =    0.810
peak=    4.677 closest distance to " O   GLN A  55 " =    0.849
peak=    4.654 closest distance to " OD1 ASP A  50 " =    1.018
peak=    4.643 closest distance to " O   HOH Z 428 " =    1.575
peak=    4.632 closest distance to " O   HOH Z  63 " =    1.758
peak=    4.603 closest distance to " O   GLU A  46 " =    0.879
peak=    4.571 closest distance to " OD1 ASN A  45 " =    1.325
peak=    4.567 closest distance to " O   ASP A  65 " =    1.096
peak=    4.553 closest distance to " NE2 GLN A 103 " =    1.072
peak=    4.530 closest distance to " N   LEU A  25 " =    0.848
peak=    4.483 closest distance to " O   HOH Z  46 " =    1.718
peak=    4.472 closest distance to " NE2 GLN A 205 " =    1.200
peak=    4.465 closest distance to " O   SER A 273 " =    0.929
peak=    4.460 closest distance to " O   HOH Z  40 " =    1.296
peak=    4.454 closest distance to " O   HOH Z 255 " =    1.439
peak=    4.442 closest distance to " CG  ARG A 138 " =    1.153
peak=    4.432 closest distance to " O   PRO A  54 " =    0.720
peak=    4.403 closest distance to " CB  LEU A  83 " =    0.797
peak=    4.399 closest distance to " C   SER A 276 " =    0.858
peak=    4.387 closest distance to " OD1 ASP A  65 " =    0.969
peak=    4.385 closest distance to " N   GLY A 302 " =    1.065
peak=    4.384 closest distance to " O   HOH Z 113 " =    2.265
peak=    4.350 closest distance to " CD2 LEU A 297 " =    1.161
peak=    4.330 closest distance to " O   PHE A  59 " =    0.919
peak=    4.326 closest distance to " O   HOH Z 245 " =    1.510
peak=    4.268 closest distance to " O   PRO A 198 " =    1.540
peak=    4.264 closest distance to " CD1 LEU A   5 " =    1.114
peak=    4.260 closest distance to " O   HOH Z 330 " =    1.573
peak=    4.259 closest distance to " O   ALA A 114 " =    0.930
peak=    4.259 closest distance to " CZ  PHE A 218 " =    1.145
peak=    4.253 closest distance to " NH2 ARG A 269 " =    0.880
peak=    4.241 closest distance to " O   HOH Z 402 " =    2.113
peak=    4.238 closest distance to " NE BARG A 275 " =    1.460
peak=    4.235 closest distance to " O   TYR A 116 " =    0.786
peak=    4.234 closest distance to " N   GLU A 277 " =    0.759
peak=    4.231 closest distance to " O   HOH Z 404 " =    1.494
peak=    4.231 closest distance to " O   HOH Z 383 " =    1.167
peak=    4.218 closest distance to " O   HOH Z 399 " =    1.326
peak=    4.209 closest distance to " NZ  LYS A 289 " =    1.729
peak=    4.208 closest distance to " O   THR A  29 " =    1.046
peak=    4.176 closest distance to " CB  ARG A 159 " =    1.185
peak=    4.143 closest distance to " O   HOH Z  83 " =    1.302
peak=    4.132 closest distance to " OH  TYR A 293 " =    1.196
peak=    4.126 closest distance to " N   SER A  26 " =    1.116
peak=    4.122 closest distance to " CG2 ILE A 234 " =    0.896
peak=    4.114 closest distance to " O   HOH Z 244 " =    1.816
peak=    4.102 closest distance to " O   HOH Z  21 " =    1.519
peak=    4.093 closest distance to " O   HOH Z 177 " =    1.515
peak=    4.053 closest distance to " CZ  PHE A  16 " =    0.982
peak=    4.047 closest distance to " CG1 VAL A 265 " =    0.974
peak=    4.045 closest distance to " O   HOH Z 385 " =    2.054
peak=    4.039 closest distance to " N   ASP A  27 " =    1.086
peak=    4.024 closest distance to " O   HOH Z 217 " =    3.438
peak=    4.022 closest distance to " O   HOH Z 350 " =    1.425
peak=    4.019 closest distance to " CZ  PHE A  16 " =    1.128
peak=    4.014 closest distance to " O   HOH Z  68 " =    2.147
peak=    4.011 closest distance to " OD1 ASP A 286 " =    1.237
peak=    4.011 closest distance to " O   HOH Z 181 " =    1.501
peak=    4.010 closest distance to " O   HOH Z   7 " =    2.924
peak=    4.004 closest distance to " O   HOH Z 293 " =    1.530
peak=    3.998 closest distance to " O   HOH Z 188 " =    2.946
peak=    3.986 closest distance to " OH  TYR A  30 " =    1.204
peak=    3.958 closest distance to " CD  GLN A 240 " =    1.600
peak=    3.949 closest distance to " CE AMET A  47 " =    1.367
peak=    3.939 closest distance to " O   HOH Z 402 " =    1.718
peak=    3.932 closest distance to " O   HOH Z 223 " =    1.654
peak=    3.928 closest distance to " N   GLN A 122 " =    0.851
peak=    3.924 closest distance to " CG  GLN A  73 " =    1.256
peak=    3.923 closest distance to " CB  LYS A 290 " =    1.038
peak=    3.915 closest distance to " OD1 ASP A  27 " =    2.389
peak=    3.915 closest distance to " C   ARG A  66 " =    0.955
peak=    3.891 closest distance to " CG2 ILE A 120 " =    1.299
peak=    3.883 closest distance to " O   ALA A  10 " =    1.025
peak=    3.881 closest distance to " C   GLN A  11 " =    1.258
peak=    3.867 closest distance to " O   SER A  87 " =    2.570
peak=    3.857 closest distance to " CD  PRO A 243 " =    1.444
peak=    3.845 closest distance to " O   HOH Z 359 " =    1.581
peak=    3.843 closest distance to " N   GLU A 277 " =    0.989
peak=    3.832 closest distance to " N   PHE A  61 " =    0.990
peak=    3.830 closest distance to " O   HOH Z 203 " =    0.972
peak=    3.818 closest distance to " CD1 LEU A 281 " =    1.159
peak=    3.804 closest distance to " CG2 ILE A 239 " =    1.105
peak=    3.799 closest distance to " O   HOH Z  77 " =    1.394
peak=    3.795 closest distance to " CA  GLY A 118 " =    0.861
peak=    3.793 closest distance to " CA  ASP A  65 " =    1.163
peak=    3.792 closest distance to " CZ3 TRP A 274 " =    1.414
peak=    3.783 closest distance to " O   HOH Z 137 " =    1.051
peak=    3.781 closest distance to " O   HOH Z 147 " =    1.776
peak=    3.780 closest distance to " N   TYR A 116 " =    0.777
peak=    3.770 closest distance to " O   HOH Z 119 " =    4.931
peak=    3.769 closest distance to " CG2AVAL A  72 " =    0.983
peak=    3.769 closest distance to " CD1 PHE A 283 " =    1.372
peak=    3.768 closest distance to " O   HOH Z 279 " =    2.465
peak=    3.767 closest distance to " O   HOH Z 219 " =    2.019
peak=    3.765 closest distance to " CA  GLY A  57 " =    1.377
peak=    3.747 closest distance to " O   HOH Z 262 " =    1.026
peak=    3.746 closest distance to " CZ BARG A 145 " =    1.750
peak=    3.744 closest distance to " O   HOH Z 406 " =    2.120
peak=    3.725 closest distance to " N   ARG A 156 " =    1.322
peak=    3.722 closest distance to " O   HOH Z  67 " =    1.367
peak=    3.708 closest distance to " OG  SER A  62 " =    2.733
peak=    3.704 closest distance to " O   HOH Z 112 " =    1.281
peak=    3.699 closest distance to " O   HOH Z 246 " =    1.482
peak=    3.692 closest distance to " O   HOH Z 124 " =    2.005
peak=    3.681 closest distance to " CB  GLU A 152 " =    1.126
peak=    3.680 closest distance to " NH1BARG A 102 " =    1.045
peak=    3.670 closest distance to " O   HOH Z 139 " =    1.267
peak=    3.670 closest distance to " CA  ALA A  51 " =    1.047
peak=    3.663 closest distance to " O   HOH Z 416 " =    1.454
peak=    3.659 closest distance to " CA  GLY A  80 " =    0.848
peak=    3.653 closest distance to " N   TYR A  15 " =    1.238
peak=    3.646 closest distance to " O   HOH Z 358 " =    1.609
peak=    3.641 closest distance to " CZ3 TRP A 266 " =    1.344
peak=    3.639 closest distance to " O   HOH Z 427 " =    1.201
peak=    3.631 closest distance to " CG  LYS A  76 " =    1.800
peak=    3.619 closest distance to " CB  PRO A  90 " =    1.161
peak=    3.616 closest distance to " OG  SER A  22 " =    1.369
peak=    3.610 closest distance to " O   HOH Z 120 " =    1.349
peak=    3.609 closest distance to " N   VAL A  72 " =    0.860
peak=    3.609 closest distance to " CE1 PHE A  38 " =    0.858
peak=    3.606 closest distance to " O   HOH Z 287 " =    1.619
peak=    3.603 closest distance to " CE3 TRP A 150 " =    1.181
peak=    3.597 closest distance to " CD2 LEU A 237 " =    0.971
peak=    3.589 closest distance to " O   HOH Z 249 " =    1.724
peak=    3.587 closest distance to " CA  ASN A 284 " =    1.144
peak=    3.587 closest distance to " CG  HIS A 115 " =    1.030
peak=    3.585 closest distance to " N   PHE A  59 " =    0.723
peak=    3.582 closest distance to " O   HOH Z 278 " =    1.383
peak=    3.578 closest distance to " OG ASER A 258 " =    2.588
peak=    3.577 closest distance to " CG AARG A 102 " =    0.860
peak=    3.576 closest distance to " CB  SER A  62 " =    1.586
peak=    3.572 closest distance to " OG BSER A  12 " =    1.336
peak=    3.572 closest distance to " OE1 GLU A  46 " =    0.960
peak=    3.571 closest distance to " O   HOH Z 119 " =    1.367
peak=    3.570 closest distance to " O   HOH Z  92 " =    1.793
peak=    3.570 closest distance to " O   HOH Z 313 " =    1.912
peak=    3.568 closest distance to " CB  ARG A  66 " =    1.153
peak=    3.567 closest distance to " OD2 ASP A  50 " =    2.365
peak=    3.567 closest distance to " N   GLU A  46 " =    0.837
peak=    3.561 closest distance to " CB  ALA A 256 " =    0.964
peak=    3.558 closest distance to " CG  LYS A 193 " =    1.396
peak=    3.547 closest distance to " O   HOH Z 158 " =    2.431
peak=    3.542 closest distance to " CA  ARG A 219 " =    2.215
peak=    3.542 closest distance to " O   HOH Z 353 " =    1.762
peak=    3.533 closest distance to " O   GLN A  73 " =    1.189
peak=    3.532 closest distance to " N   TRP A  85 " =    0.826
peak=    3.526 closest distance to " O   HOH Z 263 " =    1.468
peak=    3.526 closest distance to " O   GLU A   2 " =    1.170
peak=    3.520 closest distance to " CE  MET A  93 " =    1.498
peak=    3.508 closest distance to " ND2 ASN A 284 " =    1.209
peak=    3.497 closest distance to " CB  ASN A  39 " =    0.955
peak=    3.492 closest distance to " O   HOH Z 258 " =    1.480
peak=    3.489 closest distance to " N   VAL A  67 " =    0.774
peak=    3.487 closest distance to " NE2 GLN A  73 " =    2.216
peak=    3.485 closest distance to " CB  ALA A   8 " =    0.851
peak=    3.484 closest distance to " N   TYR A 186 " =    1.183
peak=    3.469 closest distance to " C   ALA A 114 " =    1.006
peak=    3.468 closest distance to " O   HOH Z 430 " =    3.076
peak=    3.467 closest distance to " O   GLY A 302 " =    1.652
peak=    3.461 closest distance to " CE1 PHE A 208 " =    0.927
peak=    3.460 closest distance to " O   MET A 105 " =    1.883
peak=    3.459 closest distance to " O   HOH Z  54 " =    1.505
peak=    3.458 closest distance to " O   HOH Z 223 " =    1.651
peak=    3.453 closest distance to " OG BSER A 134 " =    3.058
peak=    3.449 closest distance to " N   GLY A 287 " =    0.953
peak=    3.445 closest distance to " O   HOH Z 342 " =    1.204
peak=    3.443 closest distance to " CG1 VAL A 112 " =    0.900
peak=    3.443 closest distance to " N   ASP A 162 " =    0.998
peak=    3.441 closest distance to " O   HOH Z 194 " =    2.541
peak=    3.441 closest distance to " NE1 TRP A 266 " =    1.841
peak=    3.434 closest distance to " ND2 ASN A 249 " =    0.768
peak=    3.433 closest distance to " CB  ASN A 301 " =    1.635
peak=    3.432 closest distance to " O   HOH Z 362 " =    2.235
peak=    3.432 closest distance to " O   HOH Z 220 " =    1.853
peak=    3.426 closest distance to " O   HOH Z 132 " =    1.896
peak=    3.425 closest distance to " CZ3 TRP A  70 " =    1.569
peak=    3.425 closest distance to " CG  LEU A  25 " =    0.936
peak=    3.419 closest distance to " CG BARG A 190 " =    1.359
peak=    3.418 closest distance to " CA  VAL A 202 " =    1.250
peak=    3.413 closest distance to " CB  ASN A 215 " =    1.261
peak=    3.410 closest distance to " OE1 GLU A   2 " =    1.844
peak=    3.407 closest distance to " CB  ALA A 233 " =    1.316
peak=    3.406 closest distance to " CB  THR A 235 " =    1.796
peak=    3.404 closest distance to " O   HOH Z  75 " =    1.261
peak=    3.403 closest distance to " O   HOH Z 143 " =    1.720
peak=    3.402 closest distance to " CG2 ILE A 151 " =    1.656
peak=    3.399 closest distance to " OE1 GLU A  44 " =    1.036
peak=    3.393 closest distance to " O   THR A 251 " =    1.015
peak=    3.393 closest distance to " O   HOH Z 105 " =    1.162
peak=    3.392 closest distance to " CD1AILE A 234 " =    0.932
peak=    3.392 closest distance to " O   HOH Z 201 " =    1.845
peak=    3.386 closest distance to " O   HOH Z 352 " =    1.653
peak=    3.377 closest distance to " CB  ARG A 259 " =    1.360
peak=    3.377 closest distance to " C   GLY A  75 " =    1.350
peak=    3.372 closest distance to " O   TRP A 123 " =    1.379
peak=    3.371 closest distance to " CB  MET A  47 " =    0.915
peak=    3.366 closest distance to " CE1 TYR A 293 " =    0.969
peak=    3.366 closest distance to " CE2 TRP A 274 " =    1.052
peak=    3.362 closest distance to " O   HOH Z 396 " =    1.198
peak=    3.359 closest distance to " O   HOH Z  39 " =    2.271
peak=    3.357 closest distance to " CB  ALA A 100 " =    0.807
peak=    3.357 closest distance to " CG  LYS A 119 " =    1.537
peak=    3.356 closest distance to " OD1 ASN A 249 " =    1.105
peak=    3.353 closest distance to " NH2 ARG A  36 " =    1.399
peak=    3.351 closest distance to " O   HOH Z 344 " =    1.633
peak=    3.350 closest distance to " CB  ARG A  79 " =    1.276
peak=    3.346 closest distance to " O   HOH Z 240 " =    1.814
peak=    3.345 closest distance to " CG  PRO A  90 " =    1.368
peak=    3.343 closest distance to " O   SER A 271 " =    1.334
peak=    3.342 closest distance to " CE1 TYR A  15 " =    1.383
peak=    3.341 closest distance to " O   HOH Z 427 " =    1.878
peak=    3.340 closest distance to " CG1 ILE A 120 " =    2.037
peak=    3.340 closest distance to " CB  ALA A  21 " =    0.791
peak=    3.339 closest distance to " CA  ARG A  36 " =    1.224
peak=    3.337 closest distance to " O   HOH Z 123 " =    1.738
peak=    3.337 closest distance to " CB  ARG A  24 " =    1.736
peak=    3.335 closest distance to " CG1 VAL A 232 " =    1.565
peak=    3.333 closest distance to " O   HOH Z 434 " =    5.208
peak=    3.331 closest distance to " SD  MET A 105 " =    0.796
peak=    3.330 closest distance to " O   HOH Z 272 " =    2.073
peak=    3.329 closest distance to " O   ASP A 270 " =    1.277
peak=    3.328 closest distance to " CA  SER A  63 " =    1.208
peak=    3.325 closest distance to " O   HOH Z 159 " =    1.345
peak=    3.322 closest distance to " O   HOH Z  47 " =    1.872
peak=    3.320 closest distance to " CG1 ILE A 263 " =    1.279
peak=    3.320 closest distance to " CB  ASN A  60 " =    1.065
peak=    3.319 closest distance to " CG2 THR A 246 " =    1.196
peak=    3.314 closest distance to " O   HOH Z 118 " =    2.648
peak=    3.314 closest distance to " NH1AARG A 275 " =    1.651
peak=    3.311 closest distance to " CB  ALA A 137 " =    1.090
peak=    3.307 closest distance to " CG  PRO A 198 " =    2.092
peak=    3.307 closest distance to " O   HOH Z 295 " =    1.515
peak=    3.305 closest distance to " O   HOH Z  59 " =    1.983
peak=    3.304 closest distance to " O   HOH Z  24 " =    1.565
peak=    3.295 closest distance to " O   ALA A 248 " =    0.949
peak=    3.295 closest distance to " ND2BASN A 224 " =    0.897
peak=    3.294 closest distance to " N   ARG A 159 " =    0.709
peak=    3.290 closest distance to " O   HOH Z  53 " =    2.195
peak=    3.287 closest distance to " O   HOH Z 225 " =    1.983
peak=    3.287 closest distance to " O   HOH Z 272 " =    2.186
peak=    3.286 closest distance to " CG  GLU A  37 " =    1.484
peak=    3.282 closest distance to " O   HOH Z 199 " =    1.527
peak=    3.281 closest distance to " O   HOH Z 402 " =    1.371
peak=    3.279 closest distance to " CD  ARG A 269 " =    1.002
peak=    3.279 closest distance to " CE  LYS A  76 " =    1.095
peak=    3.276 closest distance to " CB  VAL A 265 " =    1.415
peak=    3.272 closest distance to " CD1 PHE A 130 " =    0.842
peak=    3.272 closest distance to " CE  LYS A  48 " =    1.162
peak=    3.268 closest distance to " CD2 LEU A 167 " =    1.460
peak=    3.267 closest distance to " OD1 ASP A 272 " =    0.818
peak=    3.266 closest distance to " O   HOH Z 142 " =    1.727
peak=    3.265 closest distance to " O   HOH Z 419 " =    2.062
peak=    3.262 closest distance to " CB  VAL A 202 " =    1.597
peak=    3.262 closest distance to " O   HOH Z 392 " =    1.286
peak=    3.259 closest distance to " O   HOH Z  66 " =    1.516
peak=    3.256 closest distance to " O   HOH Z 110 " =    1.661
peak=    3.253 closest distance to " O   HOH Z 357 " =    1.535
peak=    3.249 closest distance to " O   HOH Z 415 " =    1.323
peak=    3.247 closest distance to " O   THR A 220 " =    1.060
peak=    3.246 closest distance to " O   THR A  42 " =    0.932
peak=    3.245 closest distance to " CB  GLN A  88 " =    1.224
peak=    3.244 closest distance to " O   HOH Z 407 " =    2.735
peak=    3.243 closest distance to " NZ  LYS A 119 " =    2.469
peak=    3.243 closest distance to " O   VAL A 250 " =    0.998
peak=    3.242 closest distance to " CG1 VAL A 125 " =    1.076
peak=    3.241 closest distance to " O   HOH Z 371 " =    2.204
peak=    3.241 closest distance to " O   HOH Z 232 " =    2.049
peak=    3.238 closest distance to " CB  PHE A  61 " =    1.173
peak=    3.236 closest distance to " CA  ALA A 104 " =    1.556
peak=    3.231 closest distance to " NH2 ARG A  36 " =    2.106
peak=    3.230 closest distance to " O   HOH Z  89 " =    1.742
peak=    3.230 closest distance to " CA  PHE A 130 " =    1.348
peak=    3.227 closest distance to " CA  ILE A 234 " =    1.396
peak=    3.225 closest distance to " O   ARG A  79 " =    1.237
peak=    3.224 closest distance to " CG2 THR A  29 " =    1.231
peak=    3.221 closest distance to " CA  PHE A  61 " =    1.036
peak=    3.218 closest distance to " CA  TRP A 150 " =    0.902
peak=    3.217 closest distance to " CD  ARG A  24 " =    1.608
peak=    3.209 closest distance to " O   HOH Z 412 " =    2.081
peak=    3.209 closest distance to " CG  GLN A 205 " =    1.179
peak=    3.209 closest distance to " NE2 GLN A  58 " =    5.479
peak=    3.203 closest distance to " N   ASN A 142 " =    1.423
peak=    3.201 closest distance to " O   HOH Z  44 " =    2.647
peak=    3.196 closest distance to " O   HOH Z 204 " =    1.463
peak=    3.192 closest distance to " OE1 GLN A 223 " =    3.740
peak=    3.192 closest distance to " O   HOH Z 410 " =    1.355
peak=    3.190 closest distance to " O   HOH Z 287 " =    2.332
peak=    3.189 closest distance to " CA  ASN A 209 " =    1.435
peak=    3.189 closest distance to " N   GLY A 203 " =    2.028
peak=    3.188 closest distance to " OG  SER A 276 " =    1.029
peak=    3.187 closest distance to " N   SER A 141 " =    1.284
peak=    3.185 closest distance to " CZ  PHE A 192 " =    1.145
peak=    3.182 closest distance to " O   HOH Z 130 " =    1.939
peak=    3.181 closest distance to " NE2 GLN A  11 " =    1.219
peak=    3.176 closest distance to " CA  GLU A 152 " =    0.969
peak=    3.169 closest distance to " O   HOH Z   7 " =    2.319
peak=    3.167 closest distance to " N   MET A 113 " =    1.462
peak=    3.161 closest distance to " OD1 ASP A 298 " =    2.549
peak=    3.159 closest distance to " O   HOH Z 426 " =    1.188
peak=    3.156 closest distance to " O   HOH Z 172 " =    5.802
peak=    3.152 closest distance to " CD  ARG A 138 " =    1.138
peak=    3.150 closest distance to " CB  TRP A 179 " =    1.738
peak=    3.150 closest distance to " O   HOH Z 165 " =    2.175
peak=    3.150 closest distance to " O   HOH Z 368 " =    3.008
peak=    3.148 closest distance to " CG  LEU A 101 " =    0.942
peak=    3.146 closest distance to " O   HOH Z 153 " =    3.407
peak=    3.146 closest distance to " OE2 GLU A  53 " =    1.062
peak=    3.145 closest distance to " O   HOH Z 201 " =    2.067
peak=    3.144 closest distance to " C   MET A 113 " =    0.800
peak=    3.143 closest distance to " O   HOH Z 147 " =    1.886
peak=    3.134 closest distance to " OE1 GLN A  89 " =    1.538
peak=    3.134 closest distance to " CG1 ILE A 106 " =    1.660
peak=    3.132 closest distance to " CD  LYS A 119 " =    1.868
peak=    3.127 closest distance to " CD2 LEU A 228 " =    1.285
peak=    3.127 closest distance to " CB  THR A  31 " =    1.674
peak=    3.123 closest distance to " O   HOH Z 303 " =    1.026
peak=    3.122 closest distance to " O   HOH Z 283 " =    2.998
peak=    3.122 closest distance to " CG2 THR A  31 " =    1.409
peak=    3.118 closest distance to " O   ARG A  66 " =    0.867
peak=    3.112 closest distance to " O   HOH Z 193 " =    1.852
peak=    3.108 closest distance to " N   GLU A   2 " =    1.448
peak=    3.108 closest distance to " N   GLN A  73 " =    1.341
peak=    3.107 closest distance to " OG  SER A 273 " =    0.979
peak=    3.106 closest distance to " CB  ARG A 139 " =    1.845
peak=    3.102 closest distance to " CZ3 TRP A  92 " =    1.431
peak=    3.100 closest distance to " CE1 TYR A  68 " =    1.106
peak=    3.098 closest distance to " CB  ALA A  43 " =    1.820
peak=    3.097 closest distance to " O   HOH Z 238 " =    1.791
peak=    3.094 closest distance to " C   PHE A 208 " =    1.003
peak=    3.093 closest distance to " O   HOH Z 308 " =    2.125
peak=    3.093 closest distance to " CB  ALA A  43 " =    1.052
peak=    3.090 closest distance to " O   HOH Z 249 " =    3.284
peak=    3.078 closest distance to " O   HOH Z  49 " =    2.883
peak=    3.073 closest distance to " O   GLN A  55 " =    1.480
peak=    3.071 closest distance to " O   HOH Z 182 " =    1.064
peak=    3.071 closest distance to " CB  LEU A 101 " =    1.389
peak=    3.067 closest distance to " O   HOH Z 271 " =    2.920
peak=    3.061 closest distance to " O   LYS A  48 " =    1.052
peak=    3.061 closest distance to " CG  PRO A 213 " =    1.251

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 211         
Filter by distance & map next to the model:
   mapped sites are within: 0.596 - 5.599
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 207 from: 211
   mapped sites are within: 0.704 - 5.599

peak=   -5.201 closest distance to " C   SER A 276 " =    1.272
peak=   -4.827 closest distance to " OG  SER A  97 " =    1.955
peak=   -4.518 closest distance to " CD  ARG A 138 " =    1.157
peak=   -4.360 closest distance to " CG  ASP A  27 " =    1.116
peak=   -4.355 closest distance to " NE1 TRP A 177 " =    1.738
peak=   -4.320 closest distance to " CG  GLN A  88 " =    1.103
peak=   -4.247 closest distance to " O   PRO A 198 " =    1.059
peak=   -4.237 closest distance to " C   TRP A 274 " =    0.765
peak=   -4.102 closest distance to " C   HIS A 115 " =    1.136
peak=   -4.075 closest distance to " O   PHE A  61 " =    0.783
peak=   -4.067 closest distance to " O   HOH Z 239 " =    1.332
peak=   -4.064 closest distance to " CG  ASP A  50 " =    1.210
peak=   -4.053 closest distance to " CA  THR A  29 " =    0.963
peak=   -4.034 closest distance to " CE2 TYR A  30 " =    2.805
peak=   -4.019 closest distance to " O   ALA A  51 " =    1.285
peak=   -3.998 closest distance to " O   HOH Z 435 " =    2.475
peak=   -3.996 closest distance to " O   SER A  62 " =    1.001
peak=   -3.989 closest distance to " O   HOH Z 117 " =    1.734
peak=   -3.968 closest distance to " CB  ALA A  84 " =    2.033
peak=   -3.911 closest distance to " N   HIS A 115 " =    1.610
peak=   -3.808 closest distance to " O   SER A 245 " =    1.299
peak=   -3.791 closest distance to " OD2 ASP A 272 " =    0.970
peak=   -3.790 closest distance to " O   GLU A  46 " =    1.010
peak=   -3.780 closest distance to " N   SER A  62 " =    2.447
peak=   -3.778 closest distance to " O   HOH Z 235 " =    1.290
peak=   -3.767 closest distance to " O   LYS A  76 " =    0.905
peak=   -3.766 closest distance to " O   ALA A  10 " =    1.406
peak=   -3.764 closest distance to " CA  GLN A  55 " =    1.062
peak=   -3.760 closest distance to " O   HOH Z 207 " =    1.794
peak=   -3.747 closest distance to " O   HOH Z 242 " =    1.500
peak=   -3.746 closest distance to " O   HOH Z 214 " =    0.962
peak=   -3.734 closest distance to " C   GLN A  73 " =    1.182
peak=   -3.719 closest distance to " O   ASP A  65 " =    0.782
peak=   -3.718 closest distance to " CB  ASN A 285 " =    1.799
peak=   -3.690 closest distance to " OG BSER A 134 " =    1.963
peak=   -3.683 closest distance to " O   HOH Z  75 " =    1.185
peak=   -3.676 closest distance to " O   HOH Z 434 " =    4.319
peak=   -3.664 closest distance to " O   HOH Z 385 " =    1.779
peak=   -3.660 closest distance to " C   LEU A  25 " =    0.986
peak=   -3.652 closest distance to " OD2 ASP A  27 " =    0.828
peak=   -3.649 closest distance to " SD  MET A  93 " =    1.584
peak=   -3.627 closest distance to " NE1 TRP A 274 " =    1.782
peak=   -3.622 closest distance to " CD1 PHE A  59 " =    1.072
peak=   -3.617 closest distance to " C   ARG A  66 " =    0.898
peak=   -3.616 closest distance to " O   HOH Z 126 " =    1.880
peak=   -3.615 closest distance to " OE1 GLN A  88 " =    0.942
peak=   -3.611 closest distance to " O   HOH Z 244 " =    1.263
peak=   -3.603 closest distance to " O   PRO A 163 " =    1.503
peak=   -3.602 closest distance to " O   ARG A  66 " =    1.017
peak=   -3.601 closest distance to " CB  VAL A 125 " =    1.261
peak=   -3.599 closest distance to " O   HOH Z 276 " =    1.076
peak=   -3.598 closest distance to " CA  GLY A  35 " =    1.914
peak=   -3.581 closest distance to " CE BLYS A 290 " =    1.900
peak=   -3.579 closest distance to " O   HOH Z 166 " =    3.971
peak=   -3.567 closest distance to " CD1 ILE A  33 " =    2.160
peak=   -3.558 closest distance to " CG1BVAL A  72 " =    4.832
peak=   -3.553 closest distance to " CB  ALA A 248 " =    1.958
peak=   -3.546 closest distance to " CG  PRO A 213 " =    1.924
peak=   -3.546 closest distance to " O   HOH Z 256 " =    1.216
peak=   -3.545 closest distance to " O   HOH Z  66 " =    1.297
peak=   -3.544 closest distance to " O  BHOH Z  74 " =    2.211
peak=   -3.543 closest distance to " O   HOH Z  20 " =    1.390
peak=   -3.542 closest distance to " CB  PHE A  59 " =    1.310
peak=   -3.541 closest distance to " O   SER A  22 " =    1.063
peak=   -3.534 closest distance to " O   HOH Z 309 " =    1.101
peak=   -3.530 closest distance to " O   THR A 178 " =    0.980
peak=   -3.508 closest distance to " OD2 ASP A 253 " =    0.784
peak=   -3.507 closest distance to " ND2 ASN A  39 " =    1.618
peak=   -3.507 closest distance to " CD1 TRP A 274 " =    0.993
peak=   -3.505 closest distance to " O   HOH Z   1 " =    3.240
peak=   -3.494 closest distance to " CA  ASP A  27 " =    1.301
peak=   -3.493 closest distance to " CE  LYS A 289 " =    0.847
peak=   -3.493 closest distance to " C   GLU A   2 " =    1.981
peak=   -3.488 closest distance to " O   ALA A 100 " =    1.265
peak=   -3.478 closest distance to " NE2 GLN A 194 " =    2.258
peak=   -3.471 closest distance to " N   LYS A 290 " =    0.893
peak=   -3.470 closest distance to " C   PHE A  59 " =    0.704
peak=   -3.463 closest distance to " O   HOH Z 418 " =    2.413
peak=   -3.463 closest distance to " O   HOH Z 347 " =    0.876
peak=   -3.463 closest distance to " O   THR A  52 " =    0.971
peak=   -3.454 closest distance to " C   THR A  31 " =    0.974
peak=   -3.449 closest distance to " O   HOH Z  52 " =    1.068
peak=   -3.446 closest distance to " N   SER A  63 " =    0.977
peak=   -3.435 closest distance to " O   HOH Z 150 " =    0.899
peak=   -3.431 closest distance to " CG  ASN A 249 " =    1.690
peak=   -3.426 closest distance to " O   LEU A 222 " =    1.605
peak=   -3.422 closest distance to " C   ARG A  66 " =    1.022
peak=   -3.419 closest distance to " CB  ALA A 291 " =    1.815
peak=   -3.415 closest distance to " OD2 ASP A  27 " =    1.284
peak=   -3.412 closest distance to " OH  TYR A 293 " =    0.978
peak=   -3.412 closest distance to " O   ALA A 114 " =    0.854
peak=   -3.409 closest distance to " NE1 TRP A 266 " =    1.279
peak=   -3.407 closest distance to " OG  SER A 245 " =    1.931
peak=   -3.406 closest distance to " CG2 VAL A 230 " =    0.874
peak=   -3.405 closest distance to " CZ  TYR A  30 " =    0.905
peak=   -3.402 closest distance to " N   LEU A  25 " =    0.993
peak=   -3.402 closest distance to " O   HOH Z 133 " =    1.025
peak=   -3.399 closest distance to " O   HOH Z  67 " =    1.024
peak=   -3.395 closest distance to " CG  LYS A 289 " =    1.177
peak=   -3.386 closest distance to " OE1 GLU A 277 " =    1.754
peak=   -3.386 closest distance to " CG  PRO A 163 " =    2.434
peak=   -3.385 closest distance to " N   ARG A 138 " =    1.643
peak=   -3.384 closest distance to " CD2 LEU A 167 " =    1.949
peak=   -3.384 closest distance to " C   TRP A 179 " =    0.993
peak=   -3.377 closest distance to " CG2 ILE A 120 " =    0.841
peak=   -3.368 closest distance to " SD  MET A 105 " =    2.366
peak=   -3.366 closest distance to " O   HOH Z 100 " =    0.951
peak=   -3.366 closest distance to " O   HOH Z  91 " =    0.946
peak=   -3.351 closest distance to " CD1 PHE A  38 " =    0.973
peak=   -3.342 closest distance to " O   HOH Z 174 " =    2.473
peak=   -3.340 closest distance to " CG  ASN A 127 " =    1.842
peak=   -3.339 closest distance to " SG  CYS A 254 " =    2.893
peak=   -3.334 closest distance to " CB  THR A  82 " =    1.176
peak=   -3.333 closest distance to " CB  SER A 273 " =    1.035
peak=   -3.332 closest distance to " O   HOH Z 223 " =    1.585
peak=   -3.328 closest distance to " N   GLN A  11 " =    0.839
peak=   -3.318 closest distance to " C   ASN A 301 " =    1.080
peak=   -3.314 closest distance to " OE2 GLU A  44 " =    1.232
peak=   -3.313 closest distance to " CG  GLN A  73 " =    1.017
peak=   -3.312 closest distance to " O   ASP A  27 " =    1.353
peak=   -3.310 closest distance to " O   HOH Z 165 " =    1.137
peak=   -3.301 closest distance to " O   HOH Z 191 " =    5.599
peak=   -3.299 closest distance to " O   HOH Z 174 " =    1.752
peak=   -3.293 closest distance to " O   ILE A  49 " =    1.457
peak=   -3.287 closest distance to " O   ALA A 226 " =    1.286
peak=   -3.286 closest distance to " O   HOH Z 148 " =    2.915
peak=   -3.284 closest distance to " O   HOH Z 203 " =    0.921
peak=   -3.274 closest distance to " O   HOH Z 297 " =    2.449
peak=   -3.271 closest distance to " O   ASP A 286 " =    0.830
peak=   -3.264 closest distance to " O   HOH Z 186 " =    2.498
peak=   -3.260 closest distance to " CG2 VAL A 189 " =    2.258
peak=   -3.254 closest distance to " CE3 TRP A 274 " =    1.493
peak=   -3.253 closest distance to " O   HOH Z  72 " =    0.909
peak=   -3.253 closest distance to " O   LYS A 289 " =    2.161
peak=   -3.251 closest distance to " O   HOH Z 193 " =    0.919
peak=   -3.249 closest distance to " O   HOH Z 357 " =    1.218
peak=   -3.244 closest distance to " N   THR A 279 " =    0.987
peak=   -3.239 closest distance to " OD1 ASP A  50 " =    1.212
peak=   -3.235 closest distance to " CG2 THR A  52 " =    1.102
peak=   -3.235 closest distance to " O   ASP A  65 " =    0.891
peak=   -3.233 closest distance to " CB  ASP A 132 " =    2.838
peak=   -3.231 closest distance to " O   HOH Z 165 " =    2.012
peak=   -3.219 closest distance to " O   GLU A 277 " =    2.180
peak=   -3.219 closest distance to " CD2 PHE A  61 " =    0.945
peak=   -3.216 closest distance to " N   ARG A 156 " =    1.176
peak=   -3.215 closest distance to " CD2 LEU A 297 " =    1.629
peak=   -3.213 closest distance to " O   HOH Z 268 " =    0.980
peak=   -3.213 closest distance to " N   ALA A   1 " =    1.280
peak=   -3.213 closest distance to " O   THR A   4 " =    1.391
peak=   -3.212 closest distance to " OD1 ASP A 286 " =    1.254
peak=   -3.210 closest distance to " NE2 GLN A 194 " =    2.257
peak=   -3.205 closest distance to " O   HOH Z 212 " =    3.889
peak=   -3.204 closest distance to " N   GLY A 118 " =    1.600
peak=   -3.201 closest distance to " O   ASP A 162 " =    1.465
peak=   -3.200 closest distance to " O   HOH Z 268 " =    1.625
peak=   -3.197 closest distance to " CD2 HIS A 207 " =    1.833
peak=   -3.197 closest distance to " CG2 ILE A  20 " =    2.838
peak=   -3.196 closest distance to " N   GLN A  55 " =    1.319
peak=   -3.195 closest distance to " O   HOH Z 412 " =    3.134
peak=   -3.195 closest distance to " OD1 ASN A  45 " =    1.082
peak=   -3.194 closest distance to " NH1 ARG A  66 " =    1.876
peak=   -3.193 closest distance to " O   HOH Z 377 " =    1.006
peak=   -3.188 closest distance to " O   ILE A 234 " =    1.157
peak=   -3.186 closest distance to " CB  ALA A   9 " =    2.798
peak=   -3.186 closest distance to " CG  LEU A 228 " =    1.279
peak=   -3.182 closest distance to " CD  GLN A 223 " =    1.334
peak=   -3.180 closest distance to " CH2 TRP A 123 " =    1.657
peak=   -3.169 closest distance to " CD1 TYR A 214 " =    1.646
peak=   -3.166 closest distance to " O   HOH Z  88 " =    1.671
peak=   -3.162 closest distance to " O   HOH Z 416 " =    0.986
peak=   -3.159 closest distance to " O   TRP A 179 " =    1.245
peak=   -3.157 closest distance to " O   HOH Z 428 " =    2.247
peak=   -3.155 closest distance to " NH1 ARG A  36 " =    0.800
peak=   -3.155 closest distance to " O   HOH Z 345 " =    1.497
peak=   -3.152 closest distance to " O   HOH Z 359 " =    1.563
peak=   -3.151 closest distance to " CG  PRO A 243 " =    1.882
peak=   -3.148 closest distance to " O   TYR A  30 " =    1.145
peak=   -3.145 closest distance to " O   HOH Z 336 " =    4.660
peak=   -3.144 closest distance to " CD1 LEU A 281 " =    1.066
peak=   -3.143 closest distance to " O   HOH Z 171 " =    3.165
peak=   -3.141 closest distance to " O   HOH Z 273 " =    1.622
peak=   -3.138 closest distance to " CG  ASP A 149 " =    1.041
peak=   -3.137 closest distance to " CG2 ILE A 120 " =    1.262
peak=   -3.137 closest distance to " NZ  LYS A  48 " =    1.415
peak=   -3.136 closest distance to " N   ARG A  66 " =    1.721
peak=   -3.135 closest distance to " CB  ILE A 234 " =    1.232
peak=   -3.134 closest distance to " CE1 HIS A 115 " =    1.078
peak=   -3.127 closest distance to " CG2 THR A 221 " =    1.565
peak=   -3.123 closest distance to " O   HOH Z 113 " =    0.992
peak=   -3.121 closest distance to " OG  SER A  32 " =    1.223
peak=   -3.116 closest distance to " O   HOH Z 354 " =    1.566
peak=   -3.116 closest distance to " CA  MET A 113 " =    0.986
peak=   -3.105 closest distance to " O   HOH Z 128 " =    2.790
peak=   -3.100 closest distance to " CG2 THR A 279 " =    2.258
peak=   -3.099 closest distance to " O   HOH Z 336 " =    5.234
peak=   -3.093 closest distance to " O   SER A  26 " =    0.821
peak=   -3.092 closest distance to " CD2 LEU A 237 " =    2.393
peak=   -3.092 closest distance to " O   ASN A 252 " =    1.067
peak=   -3.085 closest distance to " O   ARG A 195 " =    1.760
peak=   -3.083 closest distance to " O   HOH Z  60 " =    1.881
peak=   -3.079 closest distance to " CB  SER A 273 " =    1.113
peak=   -3.059 closest distance to " CB  MET A 113 " =    1.757
peak=   -3.054 closest distance to " OXT GLY A 302 " =    4.633
peak=   -3.041 closest distance to " OE2 GLU A 128 " =    1.561
peak=   -3.039 closest distance to " CG  ASP A 200 " =    1.609
peak=   -3.038 closest distance to " CG  TRP A 266 " =    1.645
peak=   -3.002 closest distance to " O   HOH Z 357 " =    1.579

================= 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    :  0.5255 0.5244   6.316209e+00   6.311575e+00
   1_bss:  0.5173 0.5157   6.312215e+00   6.305657e+00
   1_xyz:  0.4679 0.4996   6.269575e+00   6.292374e+00
   1_adp:  0.4377 0.4960   6.243107e+00   6.289164e+00
   1_occ:  0.4370 0.4967   6.242305e+00   6.289538e+00
   2_bss:  0.4368 0.4964   6.244030e+00   6.290053e+00
   2_xyz:  0.4004 0.4741   6.190336e+00   6.264707e+00
   2_adp:  0.3904 0.4683   6.184216e+00   6.262853e+00
   2_occ:  0.3902 0.4684   6.184442e+00   6.263177e+00
   3_bss:  0.3906 0.4686   6.186496e+00   6.263063e+00
   3_xyz:  0.3484 0.4211   6.096427e+00   6.209092e+00
   3_adp:  0.3280 0.4155   6.070718e+00   6.198819e+00
   3_occ:  0.3277 0.4154   6.070576e+00   6.198543e+00
   4_bss:  0.3271 0.4156   6.071045e+00   6.199645e+00
   4_xyz:  0.2818 0.3682   5.952172e+00   6.117854e+00
   4_adp:  0.2641 0.3452   5.900420e+00   6.073086e+00
   4_occ:  0.2638 0.3446   5.898809e+00   6.071976e+00
   5_bss:  0.2634 0.3436   5.897860e+00   6.070572e+00
   5_xyz:  0.2154 0.2807   5.717141e+00   5.912453e+00
   5_adp:  0.1918 0.2624   5.629340e+00   5.847239e+00
   5_occ:  0.1916 0.2622   5.627692e+00   5.845630e+00
   5_bss:  0.1914 0.2622   5.626581e+00   5.844774e+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:  0.356   0.000   6.564   8.322   9.971   0.000   0.000   0.000
   1_xyz:  0.356   0.000   6.564   8.322   9.971   0.000   0.000   0.000
   1_adp:  0.356   0.000   6.564   8.322   9.971   0.000   0.000   0.000
   1_occ:  0.356   0.000   6.564   8.322   9.971   0.000   0.000   0.000
   2_bss:  0.349  25.423   3.782   5.130   6.706   0.000   0.000   0.000
   2_xyz:  0.349  25.423   3.782   5.130   6.706   0.000   0.000   0.000
   2_adp:  0.349  25.423   3.782   5.130   6.706   0.000   0.000   0.000
   2_occ:  0.349  25.423   3.782   5.130   6.706   0.000   0.000   0.000
   3_bss:  0.328  25.423   2.523   3.750   5.003   0.000   0.000   0.000
   3_xyz:  0.328  25.423   2.523   3.750   5.003   0.000   0.000   0.000
   3_adp:  0.328  25.423   2.523   3.750   5.003   0.000   0.000   0.000
   3_occ:  0.328  25.423   2.523   3.750   5.003   0.000   0.000   0.000
   4_bss:  0.341  58.118   1.216   2.221   3.378   0.000   0.000   0.000
   4_xyz:  0.341  58.118   1.216   2.221   3.378   0.000   0.000   0.000
   4_adp:  0.341  58.118   1.216   2.221   3.378   0.000   0.000   0.000
   4_occ:  0.341  58.118   1.216   2.221   3.378   0.000   0.000   0.000
   5_bss:  0.344  59.498   0.182   0.938   2.504   0.000   0.000   0.000
   5_xyz:  0.344  59.498   0.182   0.938   2.504   0.000   0.000   0.000
   5_adp:  0.344  59.498   0.182   0.938   2.504   0.000   0.000   0.000
   5_occ:  0.344  59.498   0.182   0.938   2.504   0.000   0.000   0.000
   5_bss:  0.330  52.885  -1.021  -0.471   1.492   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  69.867 0.2651  0.3252    92378.357
   1_bss:  68.796 0.2786  0.4293    90628.697
   1_xyz:  65.697 0.3180  0.4787    83706.599
   1_adp:  64.206 0.3375  0.5695    82482.164
   1_occ:  64.196 0.3377  0.5682    82487.946
   2_bss:  63.898 0.3415  0.5245    81924.422
   2_xyz:  58.479 0.4114  0.6337    71889.744
   2_adp:  57.443 0.4249  0.6695    71175.177
   2_occ:  57.500 0.4242  0.6682    71273.853
   3_bss:  57.483 0.4245  0.6363    71274.203
   3_xyz:  48.796 0.5342  0.8015    54560.326
   3_adp:  47.529 0.5500  0.8222    52455.732
   3_occ:  47.516 0.5502  0.8225    52417.002
   4_bss:  47.387 0.5519  0.7847    52468.780
   4_xyz:  40.122 0.6404  0.8941    38763.613
   4_adp:  36.538 0.6835  0.9271    33651.555
   4_occ:  36.457 0.6844  0.9278    33465.995
   5_bss:  36.339 0.6857  0.8946    33235.900
   5_xyz:  28.690 0.7716  0.9676    21442.165
   5_adp:  26.191 0.7989  0.9714    18387.301
   5_occ:  26.144 0.7994  0.9710    18268.562
   5_bss:  26.096 0.7998  0.9512    18198.962
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.085   5.3021e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.085   5.3021e+01
   1_xyz:   1.874  0.015  0.112 18.554  0.007  4.101   1.7412e-01
   1_adp:   1.874  0.015  0.112 18.554  0.007  4.101   1.7412e-01
   1_occ:   1.874  0.015  0.112 18.554  0.007  4.101   1.7412e-01
   2_bss:   1.874  0.015  0.112 18.554  0.007  4.101   1.7412e-01
   2_xyz:   1.200  0.008  0.075 16.809  0.005  4.116   9.7309e-02
   2_adp:   1.200  0.008  0.075 16.809  0.005  4.116   9.7309e-02
   2_occ:   1.200  0.008  0.075 16.809  0.005  4.116   9.7309e-02
   3_bss:   1.200  0.008  0.075 16.809  0.005  4.116   9.7309e-02
   3_xyz:   1.306  0.010  0.088 16.560  0.005  4.109   1.0588e-01
   3_adp:   1.306  0.010  0.088 16.560  0.005  4.109   1.0588e-01
   3_occ:   1.306  0.010  0.088 16.560  0.005  4.109   1.0588e-01
   4_bss:   1.306  0.010  0.088 16.560  0.005  4.109   1.0588e-01
   4_xyz:   1.230  0.009  0.085 16.292  0.004  4.107   9.5274e-02
   4_adp:   1.230  0.009  0.085 16.292  0.004  4.107   9.5274e-02
   4_occ:   1.230  0.009  0.085 16.292  0.004  4.107   9.5274e-02
   5_bss:   1.230  0.009  0.085 16.292  0.004  4.107   9.5274e-02
   5_xyz:   1.143  0.008  0.082 15.718  0.004  4.107   7.9026e-02
   5_adp:   1.143  0.008  0.082 15.718  0.004  4.107   7.9026e-02
   5_occ:   1.143  0.008  0.082 15.718  0.004  4.107   7.9026e-02
   5_bss:   1.143  0.008  0.082 15.718  0.004  4.107   7.9026e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.166   6.8633e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.166   6.8633e+00
   1_xyz:  14.781  0.200  0.462 86.893  0.034  2.137   1.0953e-01
   1_adp:  14.781  0.200  0.462 86.893  0.034  2.137   1.0953e-01
   1_occ:  14.781  0.200  0.462 86.893  0.034  2.137   1.0953e-01
   2_bss:  14.781  0.200  0.462 86.893  0.034  2.137   1.0953e-01
   2_xyz:   7.584  0.081  0.250 82.457  0.047  2.021   5.5720e-02
   2_adp:   7.584  0.081  0.250 82.457  0.047  2.021   5.5720e-02
   2_occ:   7.584  0.081  0.250 82.457  0.047  2.021   5.5720e-02
   3_bss:   7.584  0.081  0.250 82.457  0.047  2.021   5.5720e-02
   3_xyz:   8.975  0.110  0.253 77.323  0.048  2.034   8.1367e-02
   3_adp:   8.975  0.110  0.253 77.323  0.048  2.034   8.1367e-02
   3_occ:   8.975  0.110  0.253 77.323  0.048  2.034   8.1367e-02
   4_bss:   8.975  0.110  0.253 77.323  0.048  2.034   8.1367e-02
   4_xyz:   7.991  0.079  0.279 88.908  0.027  2.091   7.3397e-02
   4_adp:   7.991  0.079  0.279 88.908  0.027  2.091   7.3397e-02
   4_occ:   7.991  0.079  0.279 88.908  0.027  2.091   7.3397e-02
   5_bss:   7.991  0.079  0.279 88.908  0.027  2.091   7.3397e-02
   5_xyz:   6.773  0.060  0.234 81.347  0.032  2.224   7.2477e-02
   5_adp:   6.773  0.060  0.234 81.347  0.032  2.224   7.2477e-02
   5_occ:   6.773  0.060  0.234 81.347  0.032  2.224   7.2477e-02
   5_bss:   6.773  0.060  0.234 81.347  0.032  2.224   7.2477e-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:  97.60   0.00  17.16  75.64   0.00  16.35  97.60   0.00  21.60
   1_occ:  97.60   0.00  17.16  75.64   0.00  16.35  97.60   0.00  21.60
   2_bss:  97.60   0.00  17.16  75.64   0.00  16.35  97.60   0.00  21.60
   2_xyz:  97.60   0.00  17.16  75.64   0.00  16.35  97.60   0.00  21.60
   2_adp:  92.67   0.00  16.87  60.26   0.00  15.93  92.67   0.00  22.00
   2_occ:  92.67   0.00  16.87  60.26   0.00  15.93  92.67   0.00  22.00
   3_bss:  92.67   0.00  16.87  60.26   0.00  15.93  92.67   0.00  22.00
   3_xyz:  92.67   0.00  16.87  60.26   0.00  15.93  92.67   0.00  22.00
   3_adp:  86.28   0.00  16.97  71.33   0.00  15.12  86.28   0.00  27.06
   3_occ:  86.28   0.00  16.97  71.33   0.00  15.12  86.28   0.00  27.06
   4_bss:  86.28   0.00  16.97  71.33   0.00  15.12  86.28   0.00  27.06
   4_xyz:  86.28   0.00  16.97  71.33   0.00  15.12  86.28   0.00  27.06
   4_adp:  76.96   0.00  16.16  74.44   0.00  13.28  76.96   1.54  31.85
   4_occ:  76.96   0.00  16.16  74.44   0.00  13.28  76.96   1.54  31.85
   5_bss:  76.96   0.00  16.16  74.44   0.00  13.28  76.96   1.54  31.85
   5_xyz:  76.96   0.00  16.16  74.44   0.00  13.28  76.96   1.54  31.85
   5_adp:  85.92   0.00  16.76  85.92   0.00  12.18  85.20   2.42  41.73
   5_occ:  85.92   0.00  16.76  85.92   0.00  12.18  85.20   2.42  41.73
   5_bss:  86.56   0.64  17.40  86.56   0.64  12.82  85.84   3.06  42.37
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.351    0.035    0.423
   1_adp:    1.351    0.035    0.423
   1_occ:    1.351    0.035    0.423
   2_bss:    1.351    0.035    0.423
   2_xyz:    1.784    0.015    0.543
   2_adp:    1.784    0.015    0.543
   2_occ:    1.784    0.015    0.543
   3_bss:    1.784    0.015    0.543
   3_xyz:    1.592    0.016    0.679
   3_adp:    1.592    0.016    0.679
   3_occ:    1.592    0.016    0.679
   4_bss:    1.592    0.016    0.679
   4_xyz:    1.967    0.065    0.827
   4_adp:    1.967    0.065    0.827
   4_occ:    1.967    0.065    0.827
   5_bss:    1.967    0.065    0.827
   5_xyz:    2.063    0.048    0.934
   5_adp:    2.063    0.048    0.934
   5_occ:    2.063    0.048    0.934
   5_bss:    2.063    0.048    0.934
------------------------------------------------------------------------

CPU time actual refinement: 322.41


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_130/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_130/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_130/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_130/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_130/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 322.25 
  Macro-tasks:
    bulk solvent and scale       = 40.90  
    individual site refinement   = 153.31 
    weights calculation          = 31.53  
    collect and process          = 6.03   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 231.90 
  Micro-tasks:
    mask                            = 3.07   
    f_calc                          = 96.92  
    alpha_beta                      = 8.06   
    target                          = 1.11   
    gradients_wrt_atomic_parameters = 109.99 
    fmodel                         = 6.60   
    r_factors                      = 0.15   
    phase_errors                   = 8.97   
    foms                           = 0.30   
    TOTAL for micro-tasks          = 235.17 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.522 micro seconds
Total CPU time: 5.60 minutes
from_scatterers_fft:    564 calls, 96.56 s
gradients_fft:          508 calls, 96.34 s

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

# Date 2008-01-16 Time 00:50:57 PST -0800 (1200473457.40 s)
Start R-work = 0.5255, R-free = 0.5244 (no bulk solvent and anisotropic scale)
Final R-work = 0.2057, R-free = 0.2768 (no bulk solvent and anisotropic scale)

Start R-work = 0.5173, R-free = 0.5157
Final R-work = 0.1914, R-free = 0.2622