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

Command line arguments: "../131.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 = 5992
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 131

-------------------------------------------------------------------------------
  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, 88.5498, 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: 3.35, per 1000 atoms: 1.19


================================== 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, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8907 1.95254
Completeness in resolution range: 0.937632
Completeness with d_max=infinity: 0.934813

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.8907
                             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, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8907 1.95254
Completeness in resolution range: 0.937632
Completeness with d_max=infinity: 0.934813

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.8911 -  4.1785 [2198/2222]  1975   223  10.1%
  bin  2:  4.1785 -  3.3288 [2106/2126]  1899   207   9.8%
  bin  3:  3.3288 -  2.9116 [2097/2116]  1890   207   9.9%
  bin  4:  2.9116 -  2.6470 [2047/2077]  1835   212  10.4%
  bin  5:  2.6470 -  2.4582 [2054/2073]  1843   211  10.3%
  bin  6:  2.4582 -  2.3138 [2047/2072]  1851   196   9.6%
  bin  7:  2.3138 -  2.1983 [2029/2057]  1830   199   9.8%
  bin  8:  2.1983 -  2.1029 [2016/2052]  1811   205  10.2%
  bin  9:  2.1029 -  2.0222 [1949/2052]  1760   189   9.7%
  bin 10:  2.0222 -  1.9525 [1046/2045]   936   110  10.5%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_131/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:
        0.92 -     1.71: 10
        1.71 -     2.51: 92
        2.51 -     3.31: 3851
        3.31 -     4.10: 9576
        4.10 -     4.90: 15250
  Warning: very small nonbonded interaction distances.
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OE1 GLN A  55 " - " O   HOH Z 403 "  0.918 3.040 -x+1,y-1/2,-z+1/2
  " NH1 ARG A  24 " - " O   GLY A  91 "  1.200 3.120 -x+1,y+1/2,-z+1/2
  " O   HOH Z 169 " - " O   HOH Z  43 "  1.240 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  43 " - " O   HOH Z 169 "  1.240 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  94 " - " NH1BARG A 145 "  1.571 3.120 -x+1,y+1/2,-z+1/2
  ... (remaining 28774 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_131/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_131/model_refine_001.geo

CPU time processing inputs: 9.50


============================ 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 88.54975 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 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5310   r_free= 0.5297   ksol= 0.00   Bsol= 0.00   scale= 0.759    |
|                                                                             |
| 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:   1.07 A                  |
| x-ray target function (ml) for work reflections: 6.319807                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8911 -  4.6608 0.99   1427  156 0.4553 0.4598      6.6939      6.7247|
|  2:  4.6608 -  3.7184 0.99   1371  155 0.4854 0.5095      6.8844      6.9128|
|  3:  3.7184 -  3.2539 0.99   1347  150 0.5210 0.4816      6.7514      6.7574|
|  4:  3.2539 -  2.9590 0.99   1325  148 0.5409 0.5272      6.5814      6.5405|
|  5:  2.9590 -  2.7483 0.99   1339  150 0.5607 0.5493      6.3952      6.4648|
|  6:  2.7483 -  2.5872 0.99   1333  145 0.5568 0.5392      6.3108      6.2103|
|  7:  2.5872 -  2.4582 0.99   1300  156 0.5590 0.5341      6.2556      6.1575|
|  8:  2.4582 -  2.3516 0.98   1326  142 0.5674 0.5393      6.1843      6.2252|
|  9:  2.3516 -  2.2614 0.98   1295  139 0.5457 0.5803      6.1278      6.2001|
| 10:  2.2614 -  2.1836 1.00   1328  145 0.5478 0.5995      6.1051      6.1229|
| 11:  2.1836 -  2.1155 0.98   1279  145 0.5475 0.5557      6.0218      6.0452|
| 12:  2.1155 -  2.0552 0.98   1306  140 0.5505 0.5270      5.9702      5.9675|
| 13:  2.0552 -  2.0013 0.86   1136  125 0.5534 0.5522      5.9016      5.8333|
| 14:  2.0013 -  1.9525 0.40    518   63 0.5537 0.5392      5.9054       5.812|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8911 -  4.6608  1427   156  0.60  42.56   0.76     0.66     104664.36|
|  2:  4.6608 -  3.7184  1371   155  0.54  48.25   0.82     0.62     172332.62|
|  3:  3.7184 -  3.2539  1347   150  0.39  60.88   0.79     0.51     181698.43|
|  4:  3.2539 -  2.9590  1325   148  0.25  71.01   0.75     0.35     160177.61|
|  5:  2.9590 -  2.7483  1339   150  0.20  74.95   0.70     0.26     109889.39|
|  6:  2.7483 -  2.5872  1333   145  0.19  76.04   0.70     0.23      91933.72|
|  7:  2.5872 -  2.4582  1300   156  0.17  77.25   0.72     0.21      78791.46|
|  8:  2.4582 -  2.3516  1326   142  0.16  77.74   0.71     0.21      71918.85|
|  9:  2.3516 -  2.2614  1295   139  0.13  79.99   0.72     0.17      66414.15|
| 10:  2.2614 -  2.1836  1328   145  0.13  80.44   0.73     0.16      59324.48|
| 11:  2.1836 -  2.1155  1279   145  0.08  84.40   0.74     0.10      58879.85|
| 12:  2.1155 -  2.0552  1306   140  0.10  82.37   0.74     0.14      51876.35|
| 13:  2.0552 -  2.0013  1136   125  0.17  77.48   0.72     0.22      43077.96|
| 14:  2.0013 -  1.9525   518    63  0.36  63.01   0.72     0.40      30252.67|
|alpha:            min =        0.10 max =            0.66 mean =         0.30|
|beta:             min =    30252.67 max =       181698.43 mean =     95436.45|
|figures of merit: min =        0.00 max =            1.00 mean =         0.25|
|phase err.(work): min =        0.00 max =           90.00 mean =        71.17|
|phase err.(test): min =        0.00 max =           90.00 mean =        71.43|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 42.066498             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.801   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.884166              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.416   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  0.977 -  1.369:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.369 -  1.762:       31 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.762 -  2.154:       90 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.154 -  2.546:      515 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.546 -  2.939:     1294 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.939 -  3.331:     2485 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.331 -  3.723:     4012 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.723 -  4.115:     5268 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.115 -  4.508:     6856 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.508 -  4.900:     8274 |
|-----------------------------------------------------------------------------|
|-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 |       53.070 |
| 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  0.977 |       3.225 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.458)------------------------------------------|
|    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 = 11.458)------------------------------------------|
|    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 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5344   r_free= 0.5319   ksol= 0.00   Bsol= 0.00   scale= 0.731    |
|                                                                             |
| 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:   1.08 A                  |
| x-ray target function (ml) for work reflections: 6.319648                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5228   r_free= 0.5227   ksol= 0.36   Bsol= 0.00   scale= 0.945    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.38,7.92,10.44,0.00,0.00,0.00); trace/3= 8.24                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.19 A                  |
| x-ray target function (ml) for work reflections: 6.316484                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 31.140250             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 87.793   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.705357              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.209   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5228      final r-factor (work) = 0.4781          |
| start r-factor (free) = 0.5227      final r-factor (free) = 0.5117          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 151.4011 = 31.14 * 0.50 * 6.3154 + 1.00 * 53.0695                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 98.0609 = 31.14 * 0.50 * 6.2865 + 1.00 * 0.1797                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4781      final r-factor (work) = 0.4478          |
| start r-factor (free) = 0.5117      final r-factor (free) = 0.5069          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 17.0216 = 2.71 * 1.00 * 6.2865 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.9561 = 2.71 * 1.00 * 6.2592 + 1.00 * 0.0226                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.458)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    95.63   17.43    None  None   None       |
|    all(noH): 2823   0      0.00    95.63   17.43    None  None   None       |
|    Sol.    : 438    0      0.00    95.63   20.98    None  None   None       |
|    Mac.    : 2385   0      0.00    80.25   16.78    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 -   9.563:  878   |   5:    47.815 -  57.377:   47        |
|      1:     9.563 -  19.126:  880   |   6:    57.377 -  66.940:   23        |
|      2:    19.126 -  28.689:  567   |   7:    66.940 -  76.503:    7        |
|      3:    28.689 -  38.252:  307   |   8:    76.503 -  86.066:    2        |
|      4:    38.252 -  47.815:  111   |   9:    86.066 -  95.629:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4478 r_free = 0.5069             target_work(ml) = 6.255         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4475 r_free = 0.5081             target_work(ml) = 6.254         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4475   r_free= 0.5081   ksol= 0.36   Bsol= 0.00   scale= 1.102    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.38,7.92,10.44,0.00,0.00,0.00); trace/3= 8.24                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.254489                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4467   r_free= 0.5083   ksol= 0.37   Bsol= 50.00   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.16,4.33,6.62,0.00,0.00,0.00); trace/3= 4.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.92 A                  |
| x-ray target function (ml) for work reflections: 6.256998                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.913237             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.753  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.300224              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 143.326  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4467      final r-factor (work) = 0.4119          |
| start r-factor (free) = 0.5083      final r-factor (free) = 0.4904          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 53.1012 = 16.91 * 0.50 * 6.2581 + 1.00 * 0.1792                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 52.7892 = 16.91 * 0.50 * 6.2303 + 1.00 * 0.1020                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4119      final r-factor (work) = 0.4051          |
| start r-factor (free) = 0.4904      final r-factor (free) = 0.4876          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.1253 = 1.30 * 1.00 * 6.2303 + 1.00 * 0.0245                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.0852 = 1.30 * 1.00 * 6.2071 + 1.00 * 0.0146                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.458)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.27   17.57    None  None   None       |
|    all(noH): 2823   0      0.00    94.27   17.57    None  None   None       |
|    Sol.    : 438    0      0.00    94.27   21.14    None  None   None       |
|    Mac.    : 2385   0      0.00    68.06   16.91    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 -   9.427:  790   |   5:    47.136 -  56.563:   33        |
|      1:     9.427 -  18.854:  898   |   6:    56.563 -  65.990:   14        |
|      2:    18.854 -  28.282:  660   |   7:    65.990 -  75.418:    5        |
|      3:    28.282 -  37.709:  325   |   8:    75.418 -  84.845:    1        |
|      4:    37.709 -  47.136:   96   |   9:    84.845 -  94.272:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4051 r_free = 0.4876             target_work(ml) = 6.207         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4049 r_free = 0.4878             target_work(ml) = 6.207         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4049   r_free= 0.4878   ksol= 0.37   Bsol= 50.00   scale= 1.061   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.16,4.33,6.62,0.00,0.00,0.00); trace/3= 4.70                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.207221                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4055   r_free= 0.4872   ksol= 0.35   Bsol= 49.64   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.04,3.09,5.07,0.00,0.00,0.00); trace/3= 3.40                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.208799                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.279444             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 110.265  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.822560              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.527  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4055      final r-factor (work) = 0.3669          |
| start r-factor (free) = 0.4872      final r-factor (free) = 0.4491          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 50.6262 = 16.28 * 0.50 * 6.2071 + 1.00 * 0.1020                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 50.4127 = 16.28 * 0.50 * 6.1800 + 1.00 * 0.1094                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3669      final r-factor (work) = 0.3464          |
| start r-factor (free) = 0.4491      final r-factor (free) = 0.4442          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.2779 = 1.82 * 1.00 * 6.1800 + 1.00 * 0.0145                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.1802 = 1.82 * 1.00 * 6.1225 + 1.00 * 0.0217                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.458)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.74   17.83    None  None   None       |
|    all(noH): 2823   0      0.00    93.74   17.83    None  None   None       |
|    Sol.    : 438    0      0.00    93.74   24.64    None  None   None       |
|    Mac.    : 2385   0      0.00    73.11   16.58    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.374:  870   |   5:    46.868 -  56.241:   62        |
|      1:     9.374 -  18.747:  796   |   6:    56.241 -  65.615:   15        |
|      2:    18.747 -  28.121:  582   |   7:    65.615 -  74.988:    9        |
|      3:    28.121 -  37.494:  321   |   8:    74.988 -  84.362:    0        |
|      4:    37.494 -  46.868:  167   |   9:    84.362 -  93.735:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3464 r_free = 0.4442             target_work(ml) = 6.118         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3462 r_free = 0.4441             target_work(ml) = 6.117         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3462   r_free= 0.4441   ksol= 0.35   Bsol= 49.64   scale= 1.051   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.04,3.09,5.07,0.00,0.00,0.00); trace/3= 3.40                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.117299                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3470   r_free= 0.4442   ksol= 0.36   Bsol= 64.57   scale= 1.041   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.95,2.70,4.49,0.00,0.00,0.00); trace/3= 3.05                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.117924                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.492132             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.910   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 8.124031              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.818  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3470      final r-factor (work) = 0.3072          |
| start r-factor (free) = 0.4442      final r-factor (free) = 0.4078          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.4788 = 14.49 * 0.50 * 6.1232 + 1.00 * 0.1094                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.1964 = 14.49 * 0.50 * 6.0847 + 1.00 * 0.1059                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3072      final r-factor (work) = 0.2863          |
| start r-factor (free) = 0.4078      final r-factor (free) = 0.3945          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 49.4542 = 8.12 * 1.00 * 6.0847 + 1.00 * 0.0215                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 48.8036 = 8.12 * 1.00 * 6.0029 + 1.00 * 0.0356                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.458)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    105.44  19.35    None  None   None       |
|    all(noH): 2823   0      0.00    105.44  19.35    None  None   None       |
|    Sol.    : 438    0      0.00    105.44  35.76    None  None   None       |
|    Mac.    : 2385   0      0.00    99.32   16.33    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.544: 1141   |   5:    52.719 -  63.263:   98        |
|      1:    10.544 -  21.088:  668   |   6:    63.263 -  73.807:   55        |
|      2:    21.088 -  31.632:  416   |   7:    73.807 -  84.351:   23        |
|      3:    31.632 -  42.175:  245   |   8:    84.351 -  94.895:   10        |
|      4:    42.175 -  52.719:  161   |   9:    94.895 - 105.439:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2863 r_free = 0.3945             target_work(ml) = 5.990         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2858 r_free = 0.3945             target_work(ml) = 5.989         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2858   r_free= 0.3945   ksol= 0.36   Bsol= 64.57   scale= 1.057   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.95,2.70,4.49,0.00,0.00,0.00); trace/3= 3.05                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.51 A                  |
| x-ray target function (ml) for work reflections: 5.989161                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2863   r_free= 0.3932   ksol= 0.35   Bsol= 64.57   scale= 1.053   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.88,2.37,4.49,0.00,0.00,0.00); trace/3= 2.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.51 A                  |
| x-ray target function (ml) for work reflections: 5.987496                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.926454              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 111.923  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.582879              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 137.051  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2863      final r-factor (work) = 0.2612          |
| start r-factor (free) = 0.3932      final r-factor (free) = 0.3565          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.8974 = 7.93 * 0.50 * 6.0031 + 1.00 * 0.1059                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.6927 = 7.93 * 0.50 * 5.9590 + 1.00 * 0.0758                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2612      final r-factor (work) = 0.2461          |
| start r-factor (free) = 0.3565      final r-factor (free) = 0.3241          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5095 = 0.58 * 1.00 * 5.9590 + 1.00 * 0.0361                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.4475 = 0.58 * 1.00 * 5.8905 + 1.00 * 0.0140                               |
|-----------------------------------------------------------------------------|
| number of iterations = 21      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.458)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    96.82   16.20    None  None   None       |
|    all(noH): 2823   0      0.00    96.82   16.20    None  None   None       |
|    Sol.    : 438    0      0.00    96.82   36.02    None  None   None       |
|    Mac.    : 2385   0      0.00    95.20   12.56    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 -   9.682: 1241   |   5:    48.411 -  58.093:   68        |
|      1:     9.682 -  19.364:  765   |   6:    58.093 -  67.775:   31        |
|      2:    19.364 -  29.047:  346   |   7:    67.775 -  77.458:   18        |
|      3:    29.047 -  38.729:  216   |   8:    77.458 -  87.140:    5        |
|      4:    38.729 -  48.411:  128   |   9:    87.140 -  96.822:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2461 r_free = 0.3241             target_work(ml) = 5.842         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2457 r_free = 0.3233             target_work(ml) = 5.841         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2457   r_free= 0.3233   ksol= 0.35   Bsol= 64.57   scale= 1.055   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.88,2.37,4.49,0.00,0.00,0.00); trace/3= 2.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.840819                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8911 -  4.6608 0.99   1427  156 0.1376 0.2088      5.7663      6.0293|
|  2:  4.6608 -  3.7184 0.99   1371  155 0.1614 0.2640      6.0647      6.4725|
|  3:  3.7184 -  3.2539 0.99   1347  150 0.2291 0.3047      6.1993      6.4287|
|  4:  3.2539 -  2.9590 0.99   1325  148 0.2708 0.3512      6.1351      6.3016|
|  5:  2.9590 -  2.7483 0.99   1339  150 0.2805 0.3224      5.9782      6.1243|
|  6:  2.7483 -  2.5872 0.99   1333  145 0.2731 0.3670      5.8761      5.9849|
|  7:  2.5872 -  2.4582 0.99   1300  156 0.2696 0.3414      5.8411       5.959|
|  8:  2.4582 -  2.3516 0.98   1326  142 0.2885 0.3632      5.8217      5.9844|
|  9:  2.3516 -  2.2614 0.98   1295  139 0.2910 0.3478      5.7646      5.9122|
| 10:  2.2614 -  2.1836 1.00   1328  145 0.2960 0.3719      5.7014      5.8482|
| 11:  2.1836 -  2.1155 0.98   1279  145 0.2962 0.3950      5.6737      5.9058|
| 12:  2.1155 -  2.0552 0.98   1306  140 0.2911 0.3580      5.6138      5.8101|
| 13:  2.0552 -  2.0013 0.86   1136  125 0.2858 0.3457      5.5672      5.6103|
| 14:  2.0013 -  1.9525 0.40    518   63 0.2554 0.4306      5.5037      5.6771|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8911 -  4.6608  1427   156  0.86  18.32   0.98     0.96      20525.71|
|  2:  4.6608 -  3.7184  1371   155  0.86  19.96   1.07     1.05      36575.28|
|  3:  3.7184 -  3.2539  1347   150  0.76  30.24   1.10     1.05      55381.61|
|  4:  3.2539 -  2.9590  1325   148  0.71  34.30   1.06     0.95      48746.29|
|  5:  2.9590 -  2.7483  1339   150  0.67  37.37   1.05     0.93      37633.31|
|  6:  2.7483 -  2.5872  1333   145  0.70  35.79   1.02     0.87      28823.49|
|  7:  2.5872 -  2.4582  1300   156  0.69  36.64   1.07     0.94      28222.23|
|  8:  2.4582 -  2.3516  1326   142  0.67  38.40   1.07     0.93      27363.37|
|  9:  2.3516 -  2.2614  1295   139  0.68  37.00   1.06     0.91      23089.96|
| 10:  2.2614 -  2.1836  1328   145  0.69  36.42   1.06     0.94      19648.05|
| 11:  2.1836 -  2.1155  1279   145  0.67  37.91   1.11     1.01      20440.09|
| 12:  2.1155 -  2.0552  1306   140  0.66  39.47   1.11     0.96      18983.43|
| 13:  2.0552 -  2.0013  1136   125  0.63  41.57   1.10     0.91      17958.09|
| 14:  2.0013 -  1.9525   518    63  0.68  37.41   1.08     0.88      14883.91|
|alpha:            min =        0.87 max =            1.05 mean =         0.95|
|beta:             min =    14883.91 max =        55381.61 mean =     29236.97|
|figures of merit: min =        0.00 max =            1.00 mean =         0.71|
|phase err.(work): min =        0.00 max =           89.97 mean =        33.97|
|phase err.(test): min =        0.00 max =           89.57 mean =        32.82|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2451   r_free= 0.3231   ksol= 0.34   Bsol= 58.62   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.11,-0.50,1.61,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.841033                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2451   r_free= 0.3231   ksol= 0.34   Bsol= 58.62   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.11,-0.50,1.61,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.37 A                  |
| x-ray target function (ml) for work reflections: 5.841033                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8911 -  4.6608 0.99   1427  156 0.1367 0.2074      5.7681      6.0292|
|  2:  4.6608 -  3.7184 0.99   1371  155 0.1616 0.2652      6.0646      6.4745|
|  3:  3.7184 -  3.2539 0.99   1347  150 0.2292 0.3045      6.2001       6.427|
|  4:  3.2539 -  2.9590 0.99   1325  148 0.2706 0.3511      6.1346      6.3031|
|  5:  2.9590 -  2.7483 0.99   1339  150 0.2809 0.3225      5.9788       6.125|
|  6:  2.7483 -  2.5872 0.99   1333  145 0.2732 0.3667      5.8758      5.9845|
|  7:  2.5872 -  2.4582 0.99   1300  156 0.2698 0.3416      5.8413       5.959|
|  8:  2.4582 -  2.3516 0.98   1326  142 0.2887 0.3638      5.8219      5.9857|
|  9:  2.3516 -  2.2614 0.98   1295  139 0.2911 0.3482      5.7649       5.912|
| 10:  2.2614 -  2.1836 1.00   1328  145 0.2960 0.3717      5.7018      5.8481|
| 11:  2.1836 -  2.1155 0.98   1279  145 0.2962 0.3952      5.6739      5.9064|
| 12:  2.1155 -  2.0552 0.98   1306  140 0.2911 0.3583      5.6135      5.8103|
| 13:  2.0552 -  2.0013 0.86   1136  125 0.2858 0.3455       5.567      5.6105|
| 14:  2.0013 -  1.9525 0.40    518   63 0.2553 0.4301      5.5034      5.6772|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.8911 -  4.6608  1427   156  0.86  18.45   0.97     0.95      20702.37|
|  2:  4.6608 -  3.7184  1371   155  0.86  19.97   1.06     1.04      36641.76|
|  3:  3.7184 -  3.2539  1347   150  0.76  30.17   1.08     1.03      55332.17|
|  4:  3.2539 -  2.9590  1325   148  0.71  34.21   1.03     0.92      48619.16|
|  5:  2.9590 -  2.7483  1339   150  0.67  37.39   1.02     0.90      37702.39|
|  6:  2.7483 -  2.5872  1333   145  0.70  35.75   0.98     0.84      28841.79|
|  7:  2.5872 -  2.4582  1300   156  0.69  36.60   1.02     0.90      28222.34|
|  8:  2.4582 -  2.3516  1326   142  0.67  38.37   1.02     0.89      27375.08|
|  9:  2.3516 -  2.2614  1295   139  0.68  37.01   1.00     0.86      23137.11|
| 10:  2.2614 -  2.1836  1328   145  0.69  36.41   1.00     0.89      19686.26|
| 11:  2.1836 -  2.1155  1279   145  0.67  37.86   1.04     0.95      20427.65|
| 12:  2.1155 -  2.0552  1306   140  0.66  39.41   1.03     0.90      18965.93|
| 13:  2.0552 -  2.0013  1136   125  0.63  41.52   1.02     0.85      17956.47|
| 14:  2.0013 -  1.9525   518    63  0.68  37.40   1.00     0.82      14898.24|
|alpha:            min =        0.82 max =            1.04 mean =         0.92|
|beta:             min =    14898.24 max =        55332.17 mean =     29255.08|
|figures of merit: min =        0.00 max =            1.00 mean =         0.71|
|phase err.(work): min =        0.00 max =           89.97 mean =        33.95|
|phase err.(test): min =        0.00 max =           89.71 mean =        32.78|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.458)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.74    98.56   17.93    None  None   None       |
|    all(noH): 2823   0      1.74    98.56   17.93    None  None   None       |
|    Sol.    : 438    0      1.74    98.56   37.76    None  None   None       |
|    Mac.    : 2385   0      1.74    96.93   14.29    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:     1.735 -  11.417: 1241   |   5:    50.146 -  59.828:   68        |
|      1:    11.417 -  21.099:  765   |   6:    59.828 -  69.510:   31        |
|      2:    21.099 -  30.782:  346   |   7:    69.510 -  79.193:   18        |
|      3:    30.782 -  40.464:  216   |   8:    79.193 -  88.875:    5        |
|      4:    40.464 -  50.146:  128   |   9:    88.875 -  98.557:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 363         
Filter by distance & map next to the model:
   mapped sites are within: 0.436 - 5.105
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 356 from: 363
   mapped sites are within: 0.703 - 5.105

peak=    6.416 closest distance to " C   THR A  82 " =    1.215
peak=    6.399 closest distance to " O   LYS A 117 " =    1.201
peak=    5.865 closest distance to " O   TYR A 116 " =    0.871
peak=    5.767 closest distance to " N   ASP A  65 " =    1.041
peak=    5.597 closest distance to " CG  ASP A  27 " =    1.420
peak=    5.583 closest distance to " O   ALA A 114 " =    1.270
peak=    5.583 closest distance to " CB  ASP A  27 " =    1.196
peak=    5.467 closest distance to " CB  ALA A 114 " =    1.333
peak=    5.465 closest distance to " C   HIS A 115 " =    0.899
peak=    5.393 closest distance to " O   GLN A  11 " =    1.162
peak=    5.363 closest distance to " O   GLU A  46 " =    1.118
peak=    5.316 closest distance to " C   ASP A  65 " =    1.120
peak=    5.199 closest distance to " OH  TYR A  30 " =    1.457
peak=    5.193 closest distance to " C   TRP A 274 " =    1.361
peak=    5.168 closest distance to " N   VAL A  67 " =    0.867
peak=    5.149 closest distance to " O   HOH Z 110 " =    1.399
peak=    5.134 closest distance to " O  BHOH Z  74 " =    1.498
peak=    4.979 closest distance to " O   HOH Z 103 " =    1.811
peak=    4.976 closest distance to " OD1 ASP A  65 " =    1.222
peak=    4.965 closest distance to " OD2 ASP A 253 " =    1.354
peak=    4.945 closest distance to " N   PHE A  59 " =    1.040
peak=    4.936 closest distance to " O   PHE A  61 " =    1.027
peak=    4.910 closest distance to " NH1 ARG A 138 " =    1.326
peak=    4.840 closest distance to " CB  VAL A 230 " =    1.251
peak=    4.835 closest distance to " C   LEU A  25 " =    1.219
peak=    4.726 closest distance to " N   PHE A  61 " =    1.090
peak=    4.725 closest distance to " CB  LEU A  83 " =    1.136
peak=    4.718 closest distance to " C   SER A  62 " =    0.981
peak=    4.701 closest distance to " O   HOH Z 276 " =    1.524
peak=    4.688 closest distance to " O   HOH Z 101 " =    1.263
peak=    4.642 closest distance to " O   HOH Z 191 " =    2.367
peak=    4.626 closest distance to " O   THR A  29 " =    1.162
peak=    4.527 closest distance to " O   HOH Z   8 " =    1.681
peak=    4.508 closest distance to " N   ASP A  27 " =    1.036
peak=    4.495 closest distance to " OE2 GLU A  53 " =    0.924
peak=    4.482 closest distance to " N   TYR A 116 " =    0.794
peak=    4.437 closest distance to " N   GLU A  37 " =    1.162
peak=    4.379 closest distance to " N   ALA A  43 " =    1.015
peak=    4.370 closest distance to " CB  ASP A 270 " =    0.805
peak=    4.361 closest distance to " OD1 ASP A  50 " =    1.392
peak=    4.357 closest distance to " C   SER A  62 " =    0.819
peak=    4.352 closest distance to " C   VAL A  72 " =    1.272
peak=    4.350 closest distance to " N   THR A  29 " =    1.000
peak=    4.332 closest distance to " CA  VAL A 230 " =    1.360
peak=    4.331 closest distance to " CG2 VAL A 232 " =    1.681
peak=    4.327 closest distance to " CB  LEU A   5 " =    1.450
peak=    4.319 closest distance to " O   PHE A  59 " =    1.012
peak=    4.315 closest distance to " O   HOH Z  15 " =    1.275
peak=    4.312 closest distance to " O   HOH Z  75 " =    1.053
peak=    4.282 closest distance to " O   HOH Z 165 " =    2.425
peak=    4.278 closest distance to " O   ARG A  66 " =    2.135
peak=    4.259 closest distance to " CB  LYS A 290 " =    1.357
peak=    4.251 closest distance to " O   HOH Z 383 " =    1.374
peak=    4.249 closest distance to " CB  LYS A  76 " =    0.991
peak=    4.228 closest distance to " OG  SER A 273 " =    1.047
peak=    4.206 closest distance to " OE1 GLU A  46 " =    0.915
peak=    4.195 closest distance to " N   TYR A  15 " =    1.372
peak=    4.192 closest distance to " O   ALA A  10 " =    1.077
peak=    4.190 closest distance to " O   GLY A  35 " =    0.926
peak=    4.185 closest distance to " O   ARG A 275 " =    0.973
peak=    4.178 closest distance to " CG2 THR A  29 " =    1.104
peak=    4.130 closest distance to " CG1 VAL A 265 " =    1.212
peak=    4.122 closest distance to " O   HOH Z 399 " =    1.046
peak=    4.120 closest distance to " O   ASN A  69 " =    1.335
peak=    4.109 closest distance to " OH  TYR A 293 " =    1.098
peak=    4.087 closest distance to " O   HOH Z  16 " =    1.376
peak=    4.073 closest distance to " OD2 ASP A  65 " =    0.919
peak=    4.071 closest distance to " O   HOH Z 131 " =    1.176
peak=    4.070 closest distance to " O   LYS A  76 " =    0.844
peak=    4.060 closest distance to " CB  ASN A 148 " =    1.542
peak=    4.023 closest distance to " CG  ASP A  50 " =    1.494
peak=    4.020 closest distance to " N   ASN A  69 " =    1.000
peak=    4.010 closest distance to " CD1 LEU A  96 " =    1.327
peak=    4.008 closest distance to " O   ILE A 263 " =    1.755
peak=    4.005 closest distance to " O   HOH Z 268 " =    1.634
peak=    4.003 closest distance to " CB  ALA A 100 " =    1.211
peak=    3.993 closest distance to " O   HOH Z 349 " =    1.737
peak=    3.991 closest distance to " O   MET A  47 " =    1.058
peak=    3.986 closest distance to " O   HOH Z 105 " =    1.640
peak=    3.979 closest distance to " CA  GLY A  80 " =    0.775
peak=    3.974 closest distance to " O   HOH Z 203 " =    1.110
peak=    3.956 closest distance to " O   ASN A  45 " =    0.956
peak=    3.948 closest distance to " CA  ARG A  36 " =    1.292
peak=    3.939 closest distance to " O   HOH Z  46 " =    2.086
peak=    3.910 closest distance to " CB  ALA A  21 " =    0.924
peak=    3.906 closest distance to " OG  SER A 276 " =    1.026
peak=    3.899 closest distance to " ND2BASN A 224 " =    0.999
peak=    3.898 closest distance to " O   HOH Z  66 " =    2.320
peak=    3.897 closest distance to " CA  ALA A 100 " =    1.034
peak=    3.883 closest distance to " N   LYS A  76 " =    1.184
peak=    3.883 closest distance to " CG  GLN A  73 " =    1.211
peak=    3.882 closest distance to " N   ASN A 148 " =    0.851
peak=    3.863 closest distance to " O   HOH Z 389 " =    2.580
peak=    3.852 closest distance to " CZ3 TRP A 274 " =    1.311
peak=    3.837 closest distance to " N   GLU A  46 " =    1.093
peak=    3.831 closest distance to " OD1 ASP A 272 " =    0.816
peak=    3.826 closest distance to " NH2 ARG A 195 " =    1.330
peak=    3.825 closest distance to " CD1 TYR A 293 " =    0.914
peak=    3.814 closest distance to " O   SER A  63 " =    0.997
peak=    3.805 closest distance to " CD  GLN A 240 " =    1.752
peak=    3.798 closest distance to " CG AARG A 102 " =    0.973
peak=    3.795 closest distance to " O   LEU A 300 " =    0.940
peak=    3.792 closest distance to " CB  ALA A  43 " =    1.188
peak=    3.791 closest distance to " O   HOH Z 396 " =    1.394
peak=    3.786 closest distance to " O   HOH Z 119 " =    1.438
peak=    3.781 closest distance to " O   HOH Z 188 " =    2.768
peak=    3.777 closest distance to " O   HOH Z 381 " =    1.385
peak=    3.776 closest distance to " CB  ILE A 120 " =    0.993
peak=    3.776 closest distance to " O   HOH Z 359 " =    1.488
peak=    3.770 closest distance to " C   ARG A  56 " =    1.276
peak=    3.766 closest distance to " C   ARG A  66 " =    1.016
peak=    3.760 closest distance to " O   PHE A  38 " =    1.208
peak=    3.758 closest distance to " CE  LYS A 289 " =    1.822
peak=    3.750 closest distance to " CB  ARG A  66 " =    1.127
peak=    3.740 closest distance to " O   PRO A  54 " =    0.921
peak=    3.736 closest distance to " CA  VAL A 202 " =    1.361
peak=    3.735 closest distance to " CB  THR A 178 " =    1.352
peak=    3.730 closest distance to " O   HOH Z 127 " =    1.059
peak=    3.718 closest distance to " CB  ARG A 275 " =    1.417
peak=    3.717 closest distance to " O   HOH Z 404 " =    1.739
peak=    3.716 closest distance to " O   HOH Z 402 " =    2.258
peak=    3.714 closest distance to " CG  LYS A 119 " =    1.859
peak=    3.712 closest distance to " C   PHE A 208 " =    1.013
peak=    3.704 closest distance to " CE2 PHE A 204 " =    0.854
peak=    3.690 closest distance to " O   ASP A  27 " =    1.022
peak=    3.690 closest distance to " CE1 PHE A 208 " =    1.213
peak=    3.682 closest distance to " C   ALA A 114 " =    0.858
peak=    3.682 closest distance to " O   HOH Z 342 " =    1.435
peak=    3.676 closest distance to " O   HOH Z 332 " =    1.252
peak=    3.674 closest distance to " O   HOH Z 287 " =    1.850
peak=    3.666 closest distance to " O   HOH Z 113 " =    2.189
peak=    3.666 closest distance to " C   CYS A 260 " =    0.882
peak=    3.665 closest distance to " NH1BARG A 190 " =    1.932
peak=    3.664 closest distance to " CB  ASP A 200 " =    1.033
peak=    3.664 closest distance to " O   HOH Z 210 " =    1.289
peak=    3.662 closest distance to " O   HOH Z 262 " =    1.021
peak=    3.657 closest distance to " O   HOH Z 330 " =    1.375
peak=    3.653 closest distance to " C   LEU A 297 " =    1.369
peak=    3.652 closest distance to " CB  PHE A 283 " =    1.158
peak=    3.649 closest distance to " CB  ARG A  79 " =    1.111
peak=    3.644 closest distance to " SD  MET A 185 " =    1.826
peak=    3.643 closest distance to " O   HOH Z 181 " =    1.840
peak=    3.643 closest distance to " O   HOH Z 366 " =    2.515
peak=    3.642 closest distance to " CZ  PHE A  61 " =    1.158
peak=    3.640 closest distance to " O   SER A  97 " =    1.018
peak=    3.626 closest distance to " O   HOH Z 147 " =    1.936
peak=    3.618 closest distance to " NH1BARG A 102 " =    1.428
peak=    3.614 closest distance to " N   LEU A  25 " =    0.975
peak=    3.608 closest distance to " O   HOH Z 172 " =    2.613
peak=    3.596 closest distance to " CE1 TYR A  15 " =    1.289
peak=    3.584 closest distance to " CG2 VAL A 268 " =    0.900
peak=    3.581 closest distance to " O   HOH Z 216 " =    2.241
peak=    3.575 closest distance to " CG  LYS A  76 " =    1.552
peak=    3.573 closest distance to " O   SER A 164 " =    1.579
peak=    3.564 closest distance to " CA  ALA A 100 " =    0.907
peak=    3.562 closest distance to " O   GLN A  55 " =    1.001
peak=    3.560 closest distance to " NH2AARG A 102 " =    1.161
peak=    3.558 closest distance to " C   SER A  99 " =    1.007
peak=    3.558 closest distance to " O   HOH Z 263 " =    3.230
peak=    3.554 closest distance to " O   HOH Z 390 " =    2.366
peak=    3.552 closest distance to " C   THR A  42 " =    0.816
peak=    3.547 closest distance to " O   HOH Z 258 " =    2.206
peak=    3.533 closest distance to " O   VAL A  67 " =    1.019
peak=    3.533 closest distance to " SD AMET A  47 " =    1.320
peak=    3.526 closest distance to " O   HOH Z 244 " =    1.705
peak=    3.519 closest distance to " NE2 GLN A  73 " =    1.707
peak=    3.515 closest distance to " CE1 TYR A  68 " =    1.308
peak=    3.512 closest distance to " CE  MET A 113 " =    2.136
peak=    3.511 closest distance to " O   HOH Z 428 " =    1.663
peak=    3.496 closest distance to " N   GLY A 302 " =    1.102
peak=    3.492 closest distance to " OG1 THR A  82 " =    1.152
peak=    3.484 closest distance to " O   HOH Z 157 " =    1.458
peak=    3.481 closest distance to " CB  ALA A  84 " =    2.531
peak=    3.478 closest distance to " O   GLY A 302 " =    1.602
peak=    3.474 closest distance to " CB  VAL A 296 " =    1.823
peak=    3.463 closest distance to " O   HOH Z 419 " =    2.069
peak=    3.456 closest distance to " CB  SER A  62 " =    3.997
peak=    3.450 closest distance to " O   HOH Z  40 " =    1.495
peak=    3.448 closest distance to " O   ASP A 238 " =    1.297
peak=    3.447 closest distance to " O   HOH Z 227 " =    2.412
peak=    3.446 closest distance to " N   ALA A 114 " =    0.864
peak=    3.439 closest distance to " O   VAL A 174 " =    1.030
peak=    3.437 closest distance to " CD2 PHE A 204 " =    1.092
peak=    3.435 closest distance to " O   HOH Z 232 " =    1.619
peak=    3.433 closest distance to " CZ  PHE A  16 " =    1.234
peak=    3.428 closest distance to " CA  ALA A  21 " =    1.186
peak=    3.427 closest distance to " CB  HIS A 115 " =    1.014
peak=    3.426 closest distance to " CD1 PHE A 130 " =    1.157
peak=    3.413 closest distance to " O   HOH Z 160 " =    1.768
peak=    3.412 closest distance to " CB  GLU A 128 " =    1.530
peak=    3.408 closest distance to " NH2 ARG A  79 " =    1.327
peak=    3.406 closest distance to " O   HOH Z 124 " =    1.897
peak=    3.404 closest distance to " C   GLN A  73 " =    1.183
peak=    3.399 closest distance to " CA  THR A  42 " =    1.398
peak=    3.399 closest distance to " CG  LEU A   5 " =    1.696
peak=    3.398 closest distance to " O   HOH Z 371 " =    2.906
peak=    3.395 closest distance to " CE  LYS A 117 " =    1.281
peak=    3.393 closest distance to " CB  ASN A 252 " =    1.399
peak=    3.383 closest distance to " CG  LYS A 193 " =    1.362
peak=    3.382 closest distance to " O   HOH Z 350 " =    2.334
peak=    3.382 closest distance to " CE1 PHE A 218 " =    1.329
peak=    3.380 closest distance to " N   SER A   3 " =    1.025
peak=    3.378 closest distance to " ND1 HIS A 115 " =    1.382
peak=    3.376 closest distance to " N   GLY A  13 " =    1.290
peak=    3.375 closest distance to " CD2 LEU A 228 " =    2.043
peak=    3.375 closest distance to " O   LEU A 228 " =    1.457
peak=    3.374 closest distance to " CB  ARG A 139 " =    1.898
peak=    3.369 closest distance to " NE2 GLN A 205 " =    1.280
peak=    3.368 closest distance to " OG  SER A 271 " =    1.073
peak=    3.365 closest distance to " CE1 HIS A  81 " =    1.619
peak=    3.362 closest distance to " CD1 PHE A 283 " =    1.435
peak=    3.360 closest distance to " CB  ARG A 259 " =    1.592
peak=    3.359 closest distance to " O   HOH Z 161 " =    1.390
peak=    3.356 closest distance to " CD2 TYR A  30 " =    0.835
peak=    3.356 closest distance to " CB  ARG A 156 " =    0.900
peak=    3.355 closest distance to " O   HOH Z 385 " =    3.067
peak=    3.354 closest distance to " CE2 TYR A 169 " =    0.943
peak=    3.353 closest distance to " O   HOH Z 180 " =    3.185
peak=    3.353 closest distance to " O   HOH Z 117 " =    1.807
peak=    3.352 closest distance to " CD2 LEU A 297 " =    1.003
peak=    3.351 closest distance to " OD2 ASP A  27 " =    2.056
peak=    3.347 closest distance to " CE3 TRP A  92 " =    1.013
peak=    3.344 closest distance to " O   LEU A  83 " =    1.372
peak=    3.344 closest distance to " O   HOH Z  88 " =    3.681
peak=    3.341 closest distance to " O   VAL A 125 " =    0.994
peak=    3.337 closest distance to " O   ILE A  49 " =    0.822
peak=    3.333 closest distance to " O   MET A  93 " =    2.140
peak=    3.330 closest distance to " CB  ASP A 200 " =    1.916
peak=    3.329 closest distance to " C   ILE A 106 " =    1.183
peak=    3.324 closest distance to " CB  ALA A   8 " =    1.006
peak=    3.323 closest distance to " CA  ARG A  36 " =    0.953
peak=    3.320 closest distance to " CG2 THR A  31 " =    1.280
peak=    3.317 closest distance to " O   HOH Z 372 " =    1.762
peak=    3.317 closest distance to " CB  ARG A 139 " =    1.130
peak=    3.310 closest distance to " O   HOH Z 125 " =    1.490
peak=    3.308 closest distance to " CB  LYS A 117 " =    1.795
peak=    3.304 closest distance to " CB  ASN A  74 " =    1.503
peak=    3.303 closest distance to " O   ASN A 176 " =    1.697
peak=    3.302 closest distance to " O   PRO A 163 " =    1.153
peak=    3.298 closest distance to " N   LYS A  76 " =    1.922
peak=    3.298 closest distance to " CD  ARG A 138 " =    2.012
peak=    3.298 closest distance to " CG2 VAL A  67 " =    1.569
peak=    3.296 closest distance to " O   HOH Z 252 " =    2.127
peak=    3.296 closest distance to " OD1 ASN A  69 " =    1.130
peak=    3.293 closest distance to " O   ASP A 272 " =    0.913
peak=    3.292 closest distance to " CB  SER A 271 " =    1.491
peak=    3.288 closest distance to " O   HOH Z  95 " =    1.494
peak=    3.287 closest distance to " N   THR A 235 " =    0.795
peak=    3.284 closest distance to " O   VAL A  78 " =    1.319
peak=    3.283 closest distance to " CE1 PHE A 283 " =    1.221
peak=    3.280 closest distance to " O   HOH Z 390 " =    1.476
peak=    3.278 closest distance to " CB  ALA A   8 " =    1.668
peak=    3.278 closest distance to " O   HOH Z 305 " =    1.718
peak=    3.278 closest distance to " O   HOH Z 368 " =    1.961
peak=    3.277 closest distance to " O   HOH Z 284 " =    1.965
peak=    3.273 closest distance to " NE2 HIS A 207 " =    1.449
peak=    3.270 closest distance to " N   ALA A  34 " =    1.614
peak=    3.267 closest distance to " O   HOH Z 416 " =    1.371
peak=    3.267 closest distance to " O   GLY A  57 " =    1.100
peak=    3.265 closest distance to " O   PHE A  59 " =    2.926
peak=    3.265 closest distance to " O   SER A  87 " =    2.575
peak=    3.265 closest distance to " O   HOH Z 236 " =    2.932
peak=    3.259 closest distance to " CB  MET A  47 " =    0.824
peak=    3.259 closest distance to " CD  ARG A 138 " =    1.207
peak=    3.257 closest distance to " CB  GLN A  73 " =    1.859
peak=    3.254 closest distance to " CG1 VAL A 112 " =    1.611
peak=    3.251 closest distance to " O   HOH Z 362 " =    1.893
peak=    3.250 closest distance to " CD1 LEU A   5 " =    1.019
peak=    3.241 closest distance to " NH1AARG A 145 " =    0.804
peak=    3.241 closest distance to " O   HOH Z 318 " =    2.518
peak=    3.240 closest distance to " CB  ALA A 233 " =    1.371
peak=    3.237 closest distance to " O   HOH Z 206 " =    1.665
peak=    3.235 closest distance to " O   HOH Z 344 " =    2.105
peak=    3.234 closest distance to " O   HOH Z 262 " =    1.873
peak=    3.232 closest distance to " CA  ALA A 160 " =    1.562
peak=    3.231 closest distance to " NE2 GLN A 103 " =    1.272
peak=    3.230 closest distance to " O   HOH Z  28 " =    2.115
peak=    3.229 closest distance to " O   HOH Z 230 " =    1.662
peak=    3.229 closest distance to " NZ  LYS A 166 " =    1.156
peak=    3.226 closest distance to " O   HOH Z 357 " =    1.727
peak=    3.225 closest distance to " CD ALYS A 290 " =    1.044
peak=    3.222 closest distance to " O   HOH Z 102 " =    1.893
peak=    3.213 closest distance to " CG  GLN A 205 " =    1.656
peak=    3.213 closest distance to " O   HOH Z 218 " =    1.728
peak=    3.213 closest distance to " CG1 VAL A 126 " =    2.154
peak=    3.213 closest distance to " O   HOH Z 159 " =    1.309
peak=    3.208 closest distance to " N   ALA A  43 " =    0.831
peak=    3.207 closest distance to " CB  VAL A 202 " =    1.522
peak=    3.207 closest distance to " O   HOH Z 326 " =    3.483
peak=    3.202 closest distance to " C   ALA A 114 " =    0.857
peak=    3.201 closest distance to " O   ARG A  79 " =    1.283
peak=    3.200 closest distance to " CD  PRO A  54 " =    0.811
peak=    3.196 closest distance to " O   HOH Z  67 " =    1.455
peak=    3.195 closest distance to " N   ASN A 142 " =    1.350
peak=    3.190 closest distance to " CB  MET A  40 " =    1.713
peak=    3.190 closest distance to " O   HOH Z 420 " =    1.959
peak=    3.186 closest distance to " O   HOH Z 393 " =    3.551
peak=    3.186 closest distance to " CB  LEU A 222 " =    1.905
peak=    3.185 closest distance to " O   HOH Z  37 " =    2.777
peak=    3.185 closest distance to " CB  ARG A  36 " =    1.145
peak=    3.184 closest distance to " C   THR A  52 " =    1.127
peak=    3.181 closest distance to " O   HOH Z  99 " =    3.001
peak=    3.179 closest distance to " N   TRP A  70 " =    0.974
peak=    3.179 closest distance to " O   HOH Z  92 " =    2.000
peak=    3.179 closest distance to " ND2 ASN A 252 " =    1.749
peak=    3.176 closest distance to " OD1 ASN A 217 " =    1.914
peak=    3.176 closest distance to " ND2 ASN A  60 " =    2.816
peak=    3.175 closest distance to " O   HOH Z 321 " =    1.283
peak=    3.174 closest distance to " O   TRP A 179 " =    1.164
peak=    3.172 closest distance to " CG2AVAL A  41 " =    1.314
peak=    3.168 closest distance to " CG1 VAL A 126 " =    1.870
peak=    3.168 closest distance to " SD  MET A  93 " =    1.811
peak=    3.167 closest distance to " O   HOH Z 353 " =    1.663
peak=    3.166 closest distance to " CA  GLY A 133 " =    1.390
peak=    3.165 closest distance to " O   HOH Z 245 " =    1.690
peak=    3.164 closest distance to " CD1 ILE A 106 " =    1.383
peak=    3.162 closest distance to " OD1BASN A 224 " =    2.102
peak=    3.157 closest distance to " NH2 ARG A 269 " =    0.935
peak=    3.157 closest distance to " O   THR A  31 " =    1.196
peak=    3.157 closest distance to " O   HOH Z  62 " =    1.574
peak=    3.154 closest distance to " OG BSER A  99 " =    2.351
peak=    3.154 closest distance to " CA  ALA A  51 " =    1.363
peak=    3.151 closest distance to " CD2 LEU A 261 " =    1.134
peak=    3.151 closest distance to " CB  ALA A  64 " =    0.768
peak=    3.150 closest distance to " O   HOH Z 256 " =    1.868
peak=    3.142 closest distance to " CA  ARG A 145 " =    0.839
peak=    3.138 closest distance to " CB  THR A 246 " =    1.416
peak=    3.137 closest distance to " O   HOH Z 314 " =    1.865
peak=    3.137 closest distance to " OG  SER A  22 " =    1.059
peak=    3.136 closest distance to " CA  SER A  87 " =    1.247
peak=    3.135 closest distance to " CB  ILE A 234 " =    1.591
peak=    3.134 closest distance to " CB  GLN A 122 " =    1.095
peak=    3.134 closest distance to " ND2 ASN A 142 " =    1.145
peak=    3.130 closest distance to " O   ASP A  50 " =    1.336
peak=    3.128 closest distance to " O   ALA A 244 " =    1.680
peak=    3.127 closest distance to " CG  LEU A 101 " =    1.386
peak=    3.125 closest distance to " N   MET A 113 " =    1.723
peak=    3.119 closest distance to " N   ARG A  56 " =    0.703
peak=    3.114 closest distance to " O   ALA A  84 " =    1.524
peak=    3.113 closest distance to " CG  PRO A  90 " =    1.022
peak=    3.100 closest distance to " CE AMET A  47 " =    0.801
peak=    3.097 closest distance to " CD2 TRP A  70 " =    1.263
peak=    3.097 closest distance to " O   HOH Z 179 " =    1.248
peak=    3.095 closest distance to " O   ALA A  43 " =    0.983
peak=    3.088 closest distance to " O   HOH Z 329 " =    3.576
peak=    3.085 closest distance to " O   HOH Z 359 " =    4.169
peak=    3.077 closest distance to " OG BSER A 210 " =    2.969
peak=    3.074 closest distance to " O   HOH Z 119 " =    5.105
peak=    3.069 closest distance to " CB  ASP A  50 " =    1.128
peak=    3.067 closest distance to " O   HOH Z   1 " =    1.488
peak=    3.066 closest distance to " O   HOH Z  43 " =    1.988
peak=    3.066 closest distance to " CG2 ILE A 234 " =    1.100
peak=    3.060 closest distance to " O   HOH Z 117 " =    2.450
peak=    3.055 closest distance to " C   SER A  22 " =    0.765
peak=    3.041 closest distance to " CG2 THR A 221 " =    1.063
peak=    3.025 closest distance to " CZ3 TRP A 177 " =    1.297

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 224         
Filter by distance & map next to the model:
   mapped sites are within: 0.163 - 5.827
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 213 from: 224
   mapped sites are within: 0.712 - 5.827

peak=   -4.979 closest distance to " CB  GLN A 122 " =    0.925
peak=   -4.949 closest distance to " O   ASN A  69 " =    0.852
peak=   -4.621 closest distance to " O   TYR A 116 " =    1.679
peak=   -4.597 closest distance to " N   GLU A  53 " =    0.997
peak=   -4.535 closest distance to " O   HOH Z 376 " =    1.015
peak=   -4.511 closest distance to " C   LEU A 297 " =    0.816
peak=   -4.385 closest distance to " C   LEU A 143 " =    1.033
peak=   -4.376 closest distance to " O   THR A  82 " =    1.267
peak=   -4.311 closest distance to " O   HOH Z 239 " =    1.148
peak=   -4.290 closest distance to " C   ARG A  66 " =    0.906
peak=   -4.286 closest distance to " O   HOH Z  75 " =    0.888
peak=   -4.274 closest distance to " CG  GLU A 277 " =    3.268
peak=   -4.101 closest distance to " O   TYR A  30 " =    1.132
peak=   -4.094 closest distance to " N   ALA A 242 " =    1.157
peak=   -4.015 closest distance to " OE1 GLU A  46 " =    0.851
peak=   -4.004 closest distance to " CB  ASP A 149 " =    2.185
peak=   -3.892 closest distance to " CG  ASP A  50 " =    0.983
peak=   -3.884 closest distance to " ND2 ASN A 285 " =    1.420
peak=   -3.878 closest distance to " CG  GLU A 236 " =    1.484
peak=   -3.826 closest distance to " O   LEU A 261 " =    1.090
peak=   -3.816 closest distance to " O   VAL A 112 " =    1.678
peak=   -3.799 closest distance to " CB  THR A   4 " =    1.286
peak=   -3.799 closest distance to " CG BMET A  47 " =    1.450
peak=   -3.796 closest distance to " N   ARG A 145 " =    1.276
peak=   -3.781 closest distance to " C   TRP A 150 " =    1.222
peak=   -3.759 closest distance to " O   ARG A 159 " =    1.520
peak=   -3.758 closest distance to " NE1 TRP A 266 " =    1.043
peak=   -3.754 closest distance to " O   GLN A  11 " =    1.024
peak=   -3.754 closest distance to " O   HOH Z 166 " =    4.031
peak=   -3.750 closest distance to " O   HOH Z  97 " =    2.090
peak=   -3.742 closest distance to " NH1 ARG A  66 " =    1.650
peak=   -3.706 closest distance to " O  BHOH Z  74 " =    2.024
peak=   -3.696 closest distance to " O   HOH Z 244 " =    0.869
peak=   -3.696 closest distance to " N   ALA A 100 " =    1.276
peak=   -3.691 closest distance to " CA  ILE A 120 " =    1.022
peak=   -3.689 closest distance to " CB  VAL A 230 " =    0.876
peak=   -3.685 closest distance to " CD  ARG A 138 " =    0.999
peak=   -3.674 closest distance to " O   HOH Z 159 " =    1.094
peak=   -3.667 closest distance to " CB  GLN A  89 " =    2.039
peak=   -3.667 closest distance to " N   GLN A  77 " =    1.469
peak=   -3.658 closest distance to " NE1 TRP A  70 " =    0.992
peak=   -3.649 closest distance to " O   HOH Z   1 " =    2.929
peak=   -3.645 closest distance to " O   HOH Z 118 " =    3.311
peak=   -3.639 closest distance to " OE1 GLN A 223 " =    2.044
peak=   -3.638 closest distance to " N   TYR A 116 " =    0.779
peak=   -3.626 closest distance to " OG  SER A  97 " =    1.947
peak=   -3.624 closest distance to " N   SER A 271 " =    0.868
peak=   -3.623 closest distance to " O   ALA A 114 " =    1.166
peak=   -3.620 closest distance to " NE2 GLN A 223 " =    1.242
peak=   -3.614 closest distance to " O   HOH Z  98 " =    3.346
peak=   -3.612 closest distance to " CB  PHE A 208 " =    1.528
peak=   -3.597 closest distance to " CG2 THR A  31 " =    0.712
peak=   -3.597 closest distance to " NH1 ARG A  24 " =    1.753
peak=   -3.596 closest distance to " O   HOH Z  54 " =    1.143
peak=   -3.592 closest distance to " C   ALA A 233 " =    1.021
peak=   -3.588 closest distance to " CD1 TYR A 214 " =    1.534
peak=   -3.583 closest distance to " O   GLN A  77 " =    1.273
peak=   -3.582 closest distance to " NH2 ARG A  56 " =    2.021
peak=   -3.581 closest distance to " O   GLY A  98 " =    0.893
peak=   -3.579 closest distance to " C   THR A  31 " =    1.171
peak=   -3.568 closest distance to " OG ASER A 210 " =    2.364
peak=   -3.568 closest distance to " O   HOH Z 377 " =    0.778
peak=   -3.566 closest distance to " C   SER A 276 " =    1.322
peak=   -3.563 closest distance to " CB  ALA A 291 " =    1.778
peak=   -3.561 closest distance to " N   ALA A  43 " =    1.094
peak=   -3.558 closest distance to " CG  ASN A 284 " =    0.950
peak=   -3.552 closest distance to " N   THR A 251 " =    1.360
peak=   -3.543 closest distance to " N   PRO A  90 " =    1.123
peak=   -3.535 closest distance to " O   ASP A  65 " =    0.735
peak=   -3.528 closest distance to " CG2 THR A  42 " =    1.240
peak=   -3.526 closest distance to " CA  PRO A 280 " =    1.012
peak=   -3.523 closest distance to " C   ASN A 301 " =    0.723
peak=   -3.518 closest distance to " CD1 LEU A 101 " =    1.497
peak=   -3.514 closest distance to " O   HOH Z 160 " =    1.841
peak=   -3.507 closest distance to " C   GLY A 147 " =    1.181
peak=   -3.493 closest distance to " CA  ASP A 149 " =    1.273
peak=   -3.490 closest distance to " SG ACYS A 201 " =    2.154
peak=   -3.487 closest distance to " CA  THR A  29 " =    1.043
peak=   -3.485 closest distance to " O   HOH Z 362 " =    3.949
peak=   -3.485 closest distance to " CE1 PHE A 225 " =    2.366
peak=   -3.479 closest distance to " O   SER A 276 " =    1.089
peak=   -3.475 closest distance to " CB  MET A 113 " =    2.143
peak=   -3.471 closest distance to " O   HOH Z 343 " =    5.378
peak=   -3.471 closest distance to " CB  TYR A  30 " =    1.300
peak=   -3.470 closest distance to " O   VAL A 125 " =    2.642
peak=   -3.469 closest distance to " OG  SER A  22 " =    2.027
peak=   -3.465 closest distance to " O   SER A 135 " =    1.209
peak=   -3.458 closest distance to " C   ARG A  66 " =    0.917
peak=   -3.456 closest distance to " O   SER A  63 " =    0.987
peak=   -3.451 closest distance to " O   HOH Z 394 " =    1.520
peak=   -3.448 closest distance to " O   HOH Z 147 " =    0.714
peak=   -3.439 closest distance to " O   HOH Z  20 " =    1.321
peak=   -3.437 closest distance to " N   ARG A 138 " =    2.018
peak=   -3.434 closest distance to " CZ2 TRP A 177 " =    2.202
peak=   -3.433 closest distance to " CD2 LEU A  25 " =    0.991
peak=   -3.432 closest distance to " CB  GLN A  55 " =    1.090
peak=   -3.432 closest distance to " OE2 GLU A 128 " =    1.288
peak=   -3.430 closest distance to " O   HOH Z 426 " =    1.371
peak=   -3.429 closest distance to " C   ALA A  64 " =    0.986
peak=   -3.428 closest distance to " O   HOH Z 210 " =    1.841
peak=   -3.425 closest distance to " OD1 ASN A  69 " =    0.874
peak=   -3.420 closest distance to " O   HOH Z 438 " =    1.422
peak=   -3.418 closest distance to " CE1 PHE A  16 " =    1.378
peak=   -3.416 closest distance to " O   HOH Z  51 " =    1.322
peak=   -3.414 closest distance to " C   PHE A  59 " =    0.861
peak=   -3.411 closest distance to " CG1 VAL A  67 " =    2.265
peak=   -3.411 closest distance to " CG1 VAL A 125 " =    1.716
peak=   -3.405 closest distance to " CB  ASN A 301 " =    1.832
peak=   -3.404 closest distance to " CG2 VAL A  67 " =    1.764
peak=   -3.403 closest distance to " CD1 TYR A  68 " =    1.137
peak=   -3.383 closest distance to " O   HOH Z  77 " =    1.073
peak=   -3.379 closest distance to " CG  ASP A 149 " =    1.056
peak=   -3.369 closest distance to " CG2 ILE A 151 " =    2.116
peak=   -3.367 closest distance to " N   ALA A 180 " =    1.555
peak=   -3.363 closest distance to " O   THR A 178 " =    0.894
peak=   -3.362 closest distance to " C   GLY A  23 " =    1.379
peak=   -3.361 closest distance to " O   HOH Z 152 " =    2.796
peak=   -3.360 closest distance to " O   HOH Z 144 " =    1.832
peak=   -3.353 closest distance to " N   GLY A 133 " =    2.091
peak=   -3.347 closest distance to " N   GLY A 118 " =    1.580
peak=   -3.342 closest distance to " O   HOH Z 375 " =    2.219
peak=   -3.339 closest distance to " O   HOH Z 137 " =    1.210
peak=   -3.327 closest distance to " N   PHE A  61 " =    1.205
peak=   -3.325 closest distance to " O   GLN A 144 " =    1.695
peak=   -3.320 closest distance to " CG  ASP A  65 " =    1.400
peak=   -3.318 closest distance to " O   HOH Z 238 " =    2.809
peak=   -3.299 closest distance to " O   LYS A 117 " =    0.975
peak=   -3.298 closest distance to " C   SER A  62 " =    1.107
peak=   -3.296 closest distance to " NE2 GLN A 223 " =    2.298
peak=   -3.285 closest distance to " CG1 ILE A 106 " =    1.249
peak=   -3.285 closest distance to " C   ALA A 248 " =    1.053
peak=   -3.275 closest distance to " N   THR A 279 " =    0.926
peak=   -3.273 closest distance to " O   HOH Z 203 " =    1.033
peak=   -3.273 closest distance to " O   THR A  52 " =    0.945
peak=   -3.273 closest distance to " CB  SER A 273 " =    1.257
peak=   -3.272 closest distance to " NH1 ARG A 138 " =    1.058
peak=   -3.272 closest distance to " OE1 GLU A  44 " =    1.776
peak=   -3.269 closest distance to " O   ASP A 107 " =    1.252
peak=   -3.268 closest distance to " CD2 LEU A   5 " =    0.925
peak=   -3.265 closest distance to " O   ARG A  24 " =    1.148
peak=   -3.262 closest distance to " C   ALA A  34 " =    1.974
peak=   -3.261 closest distance to " CE2 PHE A 204 " =    2.073
peak=   -3.261 closest distance to " C   PRO A 163 " =    0.836
peak=   -3.261 closest distance to " C   LEU A  96 " =    1.036
peak=   -3.260 closest distance to " CD1 ILE A  20 " =    3.037
peak=   -3.260 closest distance to " O   HOH Z 298 " =    5.827
peak=   -3.258 closest distance to " O   HOH Z 390 " =    2.432
peak=   -3.257 closest distance to " O   SER A  99 " =    1.787
peak=   -3.257 closest distance to " O   HOH Z  91 " =    0.749
peak=   -3.247 closest distance to " C   VAL A  72 " =    1.023
peak=   -3.237 closest distance to " CD1 LEU A   5 " =    0.962
peak=   -3.226 closest distance to " O   HOH Z 219 " =    4.260
peak=   -3.223 closest distance to " C   GLU A   2 " =    1.813
peak=   -3.220 closest distance to " OG  SER A  63 " =    1.665
peak=   -3.217 closest distance to " O   HOH Z 131 " =    2.761
peak=   -3.217 closest distance to " CB  ALA A 226 " =    2.441
peak=   -3.216 closest distance to " O   HOH Z 179 " =    1.419
peak=   -3.215 closest distance to " SD  MET A  93 " =    1.839
peak=   -3.214 closest distance to " O   HOH Z 152 " =    3.987
peak=   -3.214 closest distance to " OH  TYR A 116 " =    1.129
peak=   -3.210 closest distance to " CB  LEU A  83 " =    0.948
peak=   -3.209 closest distance to " CB  ARG A 159 " =    1.842
peak=   -3.207 closest distance to " O   TYR A 214 " =    1.386
peak=   -3.202 closest distance to " N   VAL A  67 " =    0.763
peak=   -3.199 closest distance to " O   ASP A 162 " =    1.893
peak=   -3.197 closest distance to " N   THR A 178 " =    1.852
peak=   -3.197 closest distance to " CG2 ILE A  20 " =    1.355
peak=   -3.197 closest distance to " OD2 ASP A 171 " =    2.448
peak=   -3.196 closest distance to " OD1 ASN A 110 " =    1.038
peak=   -3.196 closest distance to " N   VAL A 112 " =    0.879
peak=   -3.192 closest distance to " OD1 ASN A  60 " =    1.848
peak=   -3.188 closest distance to " O   HOH Z 273 " =    1.699
peak=   -3.187 closest distance to " C   GLN A  73 " =    1.190
peak=   -3.185 closest distance to " O   HOH Z  48 " =    2.289
peak=   -3.185 closest distance to " O   HIS A  81 " =    0.940
peak=   -3.184 closest distance to " O   HOH Z 123 " =    1.109
peak=   -3.182 closest distance to " O   HOH Z 235 " =    1.291
peak=   -3.178 closest distance to " CG  ASN A 249 " =    1.815
peak=   -3.161 closest distance to " CG  GLN A  88 " =    1.512
peak=   -3.157 closest distance to " O   ALA A  10 " =    0.864
peak=   -3.155 closest distance to " O   HOH Z 100 " =    0.774
peak=   -3.150 closest distance to " CA  ARG A 156 " =    0.884
peak=   -3.147 closest distance to " OD2 ASP A 140 " =    1.411
peak=   -3.145 closest distance to " N   THR A  18 " =    1.226
peak=   -3.144 closest distance to " N   TYR A  68 " =    1.100
peak=   -3.142 closest distance to " CE BLYS A 290 " =    1.908
peak=   -3.139 closest distance to " N   PHE A 218 " =    0.804
peak=   -3.134 closest distance to " OG ASER A 258 " =    1.319
peak=   -3.133 closest distance to " N   ALA A   1 " =    1.895
peak=   -3.128 closest distance to " N   GLU A  37 " =    0.752
peak=   -3.127 closest distance to " O   ALA A 137 " =    0.993
peak=   -3.124 closest distance to " OD2 ASP A 272 " =    0.748
peak=   -3.123 closest distance to " O   HOH Z 434 " =    5.085
peak=   -3.121 closest distance to " CG  LEU A 228 " =    1.173
peak=   -3.119 closest distance to " OG ASER A  12 " =    0.914
peak=   -3.118 closest distance to " CB  GLU A 175 " =    1.379
peak=   -3.112 closest distance to " OE2 GLU A 152 " =    1.706
peak=   -3.106 closest distance to " CB  ALA A 248 " =    2.246
peak=   -3.105 closest distance to " CB  ASP A  65 " =    1.066
peak=   -3.102 closest distance to " N   LYS A  76 " =    1.005
peak=   -3.101 closest distance to " CE1 PHE A  16 " =    2.066
peak=   -3.100 closest distance to " O   HOH Z  72 " =    0.921
peak=   -3.096 closest distance to " CZ  ARG A 156 " =    1.071
peak=   -3.085 closest distance to " CG  GLN A  73 " =    1.675
peak=   -3.076 closest distance to " CD  ARG A  66 " =    1.404
peak=   -3.075 closest distance to " CA  GLY A  98 " =    2.031
peak=   -3.074 closest distance to " O   HOH Z 280 " =    1.457
peak=   -3.068 closest distance to " O   HOH Z 100 " =    1.462
peak=   -3.065 closest distance to " O   HOH Z  10 " =    1.128
peak=   -3.063 closest distance to " CG2AVAL A  41 " =    2.074
peak=   -3.046 closest distance to " N   PHE A  16 " =    1.152
peak=   -3.027 closest distance to " O   HOH Z 349 " =    1.131
peak=   -3.018 closest distance to " O   ASP A  65 " =    0.743

================= 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    :  0.5310 0.5297   6.319807e+00   6.316418e+00
   1_bss:  0.5228 0.5227   6.316484e+00   6.311480e+00
   1_xyz:  0.4781 0.5117   6.278528e+00   6.301363e+00
   1_adp:  0.4478 0.5069   6.255062e+00   6.298396e+00
   1_occ:  0.4475 0.5081   6.254489e+00   6.298786e+00
   2_bss:  0.4467 0.5083   6.256998e+00   6.299960e+00
   2_xyz:  0.4119 0.4904   6.208572e+00   6.282001e+00
   2_adp:  0.4051 0.4876   6.207275e+00   6.282751e+00
   2_occ:  0.4049 0.4878   6.207221e+00   6.283187e+00
   3_bss:  0.4055 0.4872   6.208799e+00   6.282980e+00
   3_xyz:  0.3669 0.4491   6.137798e+00   6.245270e+00
   3_adp:  0.3464 0.4442   6.117979e+00   6.238326e+00
   3_occ:  0.3462 0.4441   6.117299e+00   6.238017e+00
   4_bss:  0.3470 0.4442   6.117924e+00   6.238110e+00
   4_xyz:  0.3072 0.4078   6.026223e+00   6.187557e+00
   4_adp:  0.2863 0.3945   5.989887e+00   6.164184e+00
   4_occ:  0.2858 0.3945   5.989161e+00   6.163791e+00
   5_bss:  0.2863 0.3932   5.987496e+00   6.162529e+00
   5_xyz:  0.2612 0.3565   5.899929e+00   6.093376e+00
   5_adp:  0.2461 0.3241   5.842354e+00   6.027055e+00
   5_occ:  0.2457 0.3233   5.840819e+00   6.026085e+00
   5_bss:  0.2451 0.3231   5.841033e+00   6.026383e+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:  0.361   0.000   6.378   7.917  10.440   0.000   0.000   0.000
   1_xyz:  0.361   0.000   6.378   7.917  10.440   0.000   0.000   0.000
   1_adp:  0.361   0.000   6.378   7.917  10.440   0.000   0.000   0.000
   1_occ:  0.361   0.000   6.378   7.917  10.440   0.000   0.000   0.000
   2_bss:  0.374  50.000   3.157   4.326   6.620   0.000   0.000   0.000
   2_xyz:  0.374  50.000   3.157   4.326   6.620   0.000   0.000   0.000
   2_adp:  0.374  50.000   3.157   4.326   6.620   0.000   0.000   0.000
   2_occ:  0.374  50.000   3.157   4.326   6.620   0.000   0.000   0.000
   3_bss:  0.352  49.636   2.044   3.090   5.073   0.000   0.000   0.000
   3_xyz:  0.352  49.636   2.044   3.090   5.073   0.000   0.000   0.000
   3_adp:  0.352  49.636   2.044   3.090   5.073   0.000   0.000   0.000
   3_occ:  0.352  49.636   2.044   3.090   5.073   0.000   0.000   0.000
   4_bss:  0.360  64.568   1.953   2.704   4.487   0.000   0.000   0.000
   4_xyz:  0.360  64.568   1.953   2.704   4.487   0.000   0.000   0.000
   4_adp:  0.360  64.568   1.953   2.704   4.487   0.000   0.000   0.000
   4_occ:  0.360  64.568   1.953   2.704   4.487   0.000   0.000   0.000
   5_bss:  0.345  64.568   1.875   2.365   4.493   0.000   0.000   0.000
   5_xyz:  0.345  64.568   1.875   2.365   4.493   0.000   0.000   0.000
   5_adp:  0.345  64.568   1.875   2.365   4.493   0.000   0.000   0.000
   5_occ:  0.345  64.568   1.875   2.365   4.493   0.000   0.000   0.000
   5_bss:  0.341  58.622  -1.108  -0.499   1.607   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  71.199 0.2476  0.3034    95450.869
   1_bss:  70.684 0.2538  0.3881    94477.589
   1_xyz:  66.748 0.3046  0.4593    87386.102
   1_adp:  66.085 0.3131  0.5305    86680.954
   1_occ:  66.144 0.3124  0.5277    86741.335
   2_bss:  65.972 0.3146  0.4795    86525.528
   2_xyz:  60.665 0.3834  0.5892    77175.115
   2_adp:  61.123 0.3772  0.5936    77775.367
   2_occ:  61.143 0.3770  0.5927    77869.658
   3_bss:  61.155 0.3768  0.5671    77822.074
   3_xyz:  54.004 0.4683  0.7097    65115.123
   3_adp:  52.932 0.4819  0.7166    63460.390
   3_occ:  52.851 0.4830  0.7179    63084.141
   4_bss:  52.861 0.4827  0.7090    63143.242
   4_xyz:  45.576 0.5740  0.8368    48964.423
   4_adp:  43.870 0.5949  0.8397    45911.815
   4_occ:  43.847 0.5952  0.8395    45788.441
   5_bss:  43.731 0.5964  0.8366    45453.053
   5_xyz:  38.612 0.6578  0.9111    35992.660
   5_adp:  33.927 0.7136  0.9545    29402.275
   5_occ:  33.855 0.7144  0.9547    29241.706
   5_bss:  33.834 0.7146  0.9155    29259.787
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.085   5.3070e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.085   5.3070e+01
   1_xyz:   1.901  0.015  0.112 18.564  0.007  4.100   1.7971e-01
   1_adp:   1.901  0.015  0.112 18.564  0.007  4.100   1.7971e-01
   1_occ:   1.901  0.015  0.112 18.564  0.007  4.100   1.7971e-01
   2_bss:   1.901  0.015  0.112 18.564  0.007  4.100   1.7971e-01
   2_xyz:   1.219  0.008  0.074 17.071  0.005  4.115   1.0202e-01
   2_adp:   1.219  0.008  0.074 17.071  0.005  4.115   1.0202e-01
   2_occ:   1.219  0.008  0.074 17.071  0.005  4.115   1.0202e-01
   3_bss:   1.219  0.008  0.074 17.071  0.005  4.115   1.0202e-01
   3_xyz:   1.253  0.010  0.086 16.872  0.006  4.104   1.0939e-01
   3_adp:   1.253  0.010  0.086 16.872  0.006  4.104   1.0939e-01
   3_occ:   1.253  0.010  0.086 16.872  0.006  4.104   1.0939e-01
   4_bss:   1.253  0.010  0.086 16.872  0.006  4.104   1.0939e-01
   4_xyz:   1.273  0.009  0.092 17.091  0.005  4.100   1.0589e-01
   4_adp:   1.273  0.009  0.092 17.091  0.005  4.100   1.0589e-01
   4_occ:   1.273  0.009  0.092 17.091  0.005  4.100   1.0589e-01
   5_bss:   1.273  0.009  0.092 17.091  0.005  4.100   1.0589e-01
   5_xyz:   1.071  0.007  0.077 16.347  0.004  4.115   7.5764e-02
   5_adp:   1.071  0.007  0.077 16.347  0.004  4.115   7.5764e-02
   5_occ:   1.071  0.007  0.077 16.347  0.004  4.115   7.5764e-02
   5_bss:   1.071  0.007  0.077 16.347  0.004  4.115   7.5764e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.977   6.8689e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.977   6.8689e+00
   1_xyz:  14.803  0.203  0.455 84.854  0.045  2.033   1.1153e-01
   1_adp:  14.803  0.203  0.455 84.854  0.045  2.033   1.1153e-01
   1_occ:  14.803  0.203  0.455 84.854  0.045  2.033   1.1153e-01
   2_bss:  14.803  0.203  0.455 84.854  0.045  2.033   1.1153e-01
   2_xyz:   6.784  0.092  0.266 80.491  0.052  2.003   5.7724e-02
   2_adp:   6.784  0.092  0.266 80.491  0.052  2.003   5.7724e-02
   2_occ:   6.784  0.092  0.266 80.491  0.052  2.003   5.7724e-02
   3_bss:   6.784  0.092  0.266 80.491  0.052  2.003   5.7724e-02
   3_xyz:   7.218  0.057  0.322 76.998  0.038  2.130   1.3756e-01
   3_adp:   7.218  0.057  0.322 76.998  0.038  2.130   1.3756e-01
   3_occ:   7.218  0.057  0.322 76.998  0.038  2.130   1.3756e-01
   4_bss:   7.218  0.057  0.322 76.998  0.038  2.130   1.3756e-01
   4_xyz:   8.328  0.055  0.319 88.265  0.053  2.113   6.8314e-02
   4_adp:   8.328  0.055  0.319 88.265  0.053  2.113   6.8314e-02
   4_occ:   8.328  0.055  0.319 88.265  0.053  2.113   6.8314e-02
   5_bss:   8.328  0.055  0.319 88.265  0.053  2.113   6.8314e-02
   5_xyz:   6.289  0.044  0.243 88.687  0.026  2.278   4.8502e-02
   5_adp:   6.289  0.044  0.243 88.687  0.026  2.278   4.8502e-02
   5_occ:   6.289  0.044  0.243 88.687  0.026  2.278   4.8502e-02
   5_bss:   6.289  0.044  0.243 88.687  0.026  2.278   4.8502e-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:  95.63   0.00  17.43  80.25   0.00  16.78  95.63   0.00  20.98
   1_occ:  95.63   0.00  17.43  80.25   0.00  16.78  95.63   0.00  20.98
   2_bss:  95.63   0.00  17.43  80.25   0.00  16.78  95.63   0.00  20.98
   2_xyz:  95.63   0.00  17.43  80.25   0.00  16.78  95.63   0.00  20.98
   2_adp:  94.27   0.00  17.57  68.06   0.00  16.91  94.27   0.00  21.14
   2_occ:  94.27   0.00  17.57  68.06   0.00  16.91  94.27   0.00  21.14
   3_bss:  94.27   0.00  17.57  68.06   0.00  16.91  94.27   0.00  21.14
   3_xyz:  94.27   0.00  17.57  68.06   0.00  16.91  94.27   0.00  21.14
   3_adp:  93.74   0.00  17.83  73.11   0.00  16.58  93.74   0.00  24.64
   3_occ:  93.74   0.00  17.83  73.11   0.00  16.58  93.74   0.00  24.64
   4_bss:  93.74   0.00  17.83  73.11   0.00  16.58  93.74   0.00  24.64
   4_xyz:  93.74   0.00  17.83  73.11   0.00  16.58  93.74   0.00  24.64
   4_adp: 105.44   0.00  19.35  99.32   0.00  16.33 105.44   0.00  35.76
   4_occ: 105.44   0.00  19.35  99.32   0.00  16.33 105.44   0.00  35.76
   5_bss: 105.44   0.00  19.35  99.32   0.00  16.33 105.44   0.00  35.76
   5_xyz: 105.44   0.00  19.35  99.32   0.00  16.33 105.44   0.00  35.76
   5_adp:  96.82   0.00  16.20  95.20   0.00  12.56  96.82   0.00  36.02
   5_occ:  96.82   0.00  16.20  95.20   0.00  12.56  96.82   0.00  36.02
   5_bss:  98.56   1.74  17.93  96.93   1.74  14.29  98.56   1.74  37.76
------------------------------------------------------------------------
 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:    1.354    0.023    0.424
   1_adp:    1.354    0.023    0.424
   1_occ:    1.354    0.023    0.424
   2_bss:    1.354    0.023    0.424
   2_xyz:    1.802    0.015    0.545
   2_adp:    1.802    0.015    0.545
   2_occ:    1.802    0.015    0.545
   3_bss:    1.802    0.015    0.545
   3_xyz:    1.700    0.039    0.679
   3_adp:    1.700    0.039    0.679
   3_occ:    1.700    0.039    0.679
   4_bss:    1.700    0.039    0.679
   4_xyz:    2.058    0.079    0.824
   4_adp:    2.058    0.079    0.824
   4_occ:    2.058    0.079    0.824
   5_bss:    2.058    0.079    0.824
   5_xyz:    2.156    0.073    0.908
   5_adp:    2.156    0.073    0.908
   5_occ:    2.156    0.073    0.908
   5_bss:    2.156    0.073    0.908
------------------------------------------------------------------------

CPU time actual refinement: 342.69


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_131/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_131/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_131/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_131/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_131/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 342.54 
  Macro-tasks:
    bulk solvent and scale       = 41.06  
    individual site refinement   = 165.78 
    weights calculation          = 33.31  
    collect and process          = 6.10   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 246.37 
  Micro-tasks:
    mask                            = 3.00   
    f_calc                          = 106.76 
    alpha_beta                      = 8.20   
    target                          = 1.13   
    gradients_wrt_atomic_parameters = 117.27 
    fmodel                         = 7.16   
    r_factors                      = 0.22   
    phase_errors                   = 8.61   
    foms                           = 0.26   
    TOTAL for micro-tasks          = 252.61 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.775 micro seconds
Total CPU time: 5.94 minutes
from_scatterers_fft:    581 calls, 106.44 s
gradients_fft:          527 calls, 103.20 s

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

# Date 2008-01-16 Time 00:51:17 PST -0800 (1200473477.56 s)
Start R-work = 0.5310, R-free = 0.5297 (no bulk solvent and anisotropic scale)
Final R-work = 0.2585, R-free = 0.3359 (no bulk solvent and anisotropic scale)

Start R-work = 0.5228, R-free = 0.5227
Final R-work = 0.2451, R-free = 0.3231