# Date 2008-01-16 Time 00:42:26 PST -0800 (1200472946.55 s)
#phil __OFF__

Command line arguments: "../123.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 24752
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 123

-------------------------------------------------------------------------------
  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, 85.0941, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 2.75, per 1000 atoms: 0.97


================================== 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, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.7143 1.95191
Completeness in resolution range: 0.974044
Completeness with d_max=infinity: 0.971002

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.7143
                             d_min =   1.9519

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, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.7143 1.95191
Completeness in resolution range: 0.974044
Completeness with d_max=infinity: 0.971002

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.7147 -  4.1762 [2114/2138]  1901   213  10.1%
  bin  2:  4.1762 -  3.3274 [2030/2050]  1828   202  10.0%
  bin  3:  3.3274 -  2.9105 [2001/2020]  1802   199   9.9%
  bin  4:  2.9105 -  2.6461 [1982/2012]  1782   200  10.1%
  bin  5:  2.6461 -  2.4573 [1975/1994]  1777   198  10.0%
  bin  6:  2.4573 -  2.3130 [1969/1994]  1769   200  10.2%
  bin  7:  2.3130 -  2.1976 [1938/1966]  1749   189   9.8%
  bin  8:  2.1976 -  2.1022 [1954/1990]  1758   196  10.0%
  bin  9:  2.1022 -  2.0215 [1934/1976]  1740   194  10.0%
  bin 10:  2.0215 -  1.9519 [1692/1971]  1524   168   9.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_123/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        0.98 -     1.76: 10
        1.76 -     2.55: 112
        2.55 -     3.33: 4074
        3.33 -     4.12: 9713
        4.12 -     4.90: 15375
  Warning: very small nonbonded interaction distances.
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  52 " - " O   HOH Z 183 "  0.979 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  37 " - " O   HOH Z 416 "  1.185 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z 271 " - " O   HOH Z 342 "  1.382 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 110 " - " O   HOH Z 355 "  1.550 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 112 " - " O   HOH Z 408 "  1.550 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 29279 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_123/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_123/model_refine_001.geo

CPU time processing inputs: 8.26


============================ 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 85.09415 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 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5179   r_free= 0.5232   ksol= 0.00   Bsol= 0.00   scale= 0.780    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.99 A                  |
| x-ray target function (ml) for work reflections: 6.311191                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7147 -  4.6577 0.99   1376  152 0.4472 0.4644      6.6673      6.7218|
|  2:  4.6577 -  3.7166 0.99   1316  148 0.4726 0.4478      6.8811      6.8688|
|  3:  3.7166 -  3.2526 0.99   1293  144 0.5004 0.4938      6.7581      6.8124|
|  4:  3.2526 -  2.9578 0.99   1286  143 0.5060 0.4570      6.5856      6.5041|
|  5:  2.9578 -  2.7473 0.99   1272  140 0.5441 0.5514      6.4098      6.4476|
|  6:  2.7473 -  2.5862 0.99   1285  141 0.5450 0.5831      6.3154      6.2172|
|  7:  2.5862 -  2.4573 0.99   1262  144 0.5411 0.5086      6.2665      6.2078|
|  8:  2.4573 -  2.3508 0.98   1268  136 0.5635 0.5531      6.2045        6.22|
|  9:  2.3508 -  2.2607 0.98   1256  141 0.5400 0.6157      6.1349      6.1698|
| 10:  2.2607 -  2.1829 1.00   1256  144 0.5494 0.5617      6.1332      6.1556|
| 11:  2.1829 -  2.1148 0.97   1251  136 0.5406 0.5622      6.0513      6.0845|
| 12:  2.1148 -  2.0546 0.98   1247  138 0.5262 0.5629      6.0013      6.0367|
| 13:  2.0546 -  2.0006 0.99   1251  138 0.5543 0.5578      5.9068       5.881|
| 14:  2.0006 -  1.9519 0.80   1011  114 0.5411 0.4881      5.8686      5.7665|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7147 -  4.6577  1376   152  0.54  47.35   0.77     0.61     120416.71|
|  2:  4.6577 -  3.7166  1316   148  0.58  45.54   0.84     0.67     160907.80|
|  3:  3.7166 -  3.2526  1293   144  0.47  54.53   0.83     0.61     162104.83|
|  4:  3.2526 -  2.9578  1286   143  0.38  61.03   0.79     0.49     134732.32|
|  5:  2.9578 -  2.7473  1272   140  0.28  69.17   0.73     0.35     102834.36|
|  6:  2.7473 -  2.5862  1285   141  0.22  73.51   0.71     0.26      87549.23|
|  7:  2.5862 -  2.4573  1262   144  0.13  80.35   0.73     0.15      80872.83|
|  8:  2.4573 -  2.3508  1268   136  0.12  80.92   0.73     0.15      73795.16|
|  9:  2.3508 -  2.2607  1256   141  0.12  81.25   0.72     0.14      68062.98|
| 10:  2.2607 -  2.1829  1256   144  0.14  79.57   0.76     0.17      59546.80|
| 11:  2.1829 -  2.1148  1251   136  0.08  83.85   0.77     0.11      57876.29|
| 12:  2.1148 -  2.0546  1247   138  0.10  82.67   0.79     0.13      51914.56|
| 13:  2.0546 -  2.0006  1251   138  0.16  78.19   0.75     0.21      43243.43|
| 14:  2.0006 -  1.9519  1011   114  0.35  64.20   0.74     0.40      29665.79|
|alpha:            min =        0.11 max =            0.67 mean =         0.32|
|beta:             min =    29665.79 max =       162104.83 mean =     89663.27|
|figures of merit: min =        0.00 max =            1.00 mean =         0.26|
|phase err.(work): min =        0.00 max =           89.99 mean =        69.95|
|phase err.(test): min =        0.00 max =           89.98 mean =        70.25|
|-----------------------------------------------------------------------------|

============================== 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 = 34.902099             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.898   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.873288              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 85.150   (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 |  0.891 -  1.292:        6 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.292 -  1.693:       14 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.693 -  2.093:       75 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.093 -  2.494:      451 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.494 -  2.895:     1234 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.895 -  3.296:     2447 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.296 -  3.697:     4041 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.697 -  4.098:     5420 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.098 -  4.499:     7096 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.499 -  4.900:     8553 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       52.362 |
| 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  0.891 |       3.625 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.162)------------------------------------------|
|    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 = 11.162)------------------------------------------|
|    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 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5200   r_free= 0.5244   ksol= 0.00   Bsol= 0.00   scale= 0.751    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.98 A                  |
| x-ray target function (ml) for work reflections: 6.311065                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5098   r_free= 0.5131   ksol= 0.43   Bsol= 20.00   scale= 0.944   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.84,8.21,6.97,0.00,0.00,0.00); trace/3= 7.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.98 A                  |
| x-ray target function (ml) for work reflections: 5.881223                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 25.673729             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.341   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.782365              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 84.285   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5098      final r-factor (work) = 0.4634          |
| start r-factor (free) = 0.5131      final r-factor (free) = 0.4953          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 133.3409 = 25.67 * 0.50 * 6.3083 + 1.00 * 52.3620                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 75.2464 = 25.67 * 0.50 * 5.8487 + 1.00 * 0.1676                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4634      final r-factor (work) = 0.4293          |
| start r-factor (free) = 0.4953      final r-factor (free) = 0.4879          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.2876 = 2.78 * 1.00 * 5.8487 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 17.4032 = 2.78 * 1.00 * 6.2458 + 1.00 * 0.0251                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.162)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.05   16.56    None  None   None       |
|    all(noH): 2823   0      0.00    98.05   16.56    None  None   None       |
|    Sol.    : 438    0      0.00    98.05   21.49    None  None   None       |
|    Mac.    : 2385   0      0.00    90.39   15.65    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 -   9.805: 1017   |   5:    49.027 -  58.832:   44        |
|      1:     9.805 -  19.611:  854   |   6:    58.832 -  68.637:   22        |
|      2:    19.611 -  29.416:  509   |   7:    68.637 -  78.443:    4        |
|      3:    29.416 -  39.221:  245   |   8:    78.443 -  88.248:    2        |
|      4:    39.221 -  49.027:  124   |   9:    88.248 -  98.053:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4293 r_free = 0.4879             target_work(ml) = 6.236         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4289 r_free = 0.4878             target_work(ml) = 6.235         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       20 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4289   r_free= 0.4878   ksol= 0.43   Bsol= 20.00   scale= 1.075   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.84,8.21,6.97,0.00,0.00,0.00); trace/3= 7.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.235469                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4289   r_free= 0.4842   ksol= 0.37   Bsol= 26.66   scale= 1.032   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.13,6.05,5.71,0.00,0.00,0.00); trace/3= 5.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.235961                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.860600             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.257  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.360615              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 136.780  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4289      final r-factor (work) = 0.3896          |
| start r-factor (free) = 0.4842      final r-factor (free) = 0.4609          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 46.5665 = 14.86 * 0.50 * 6.2446 + 1.00 * 0.1676                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 46.1815 = 14.86 * 0.50 * 6.2022 + 1.00 * 0.0970                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3896      final r-factor (work) = 0.3767          |
| start r-factor (free) = 0.4609      final r-factor (free) = 0.4583          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.4783 = 1.36 * 1.00 * 6.2022 + 1.00 * 0.0395                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.4060 = 1.36 * 1.00 * 6.1645 + 1.00 * 0.0184                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.162)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.83   16.40    None  None   None       |
|    all(noH): 2823   0      0.00    98.83   16.40    None  None   None       |
|    Sol.    : 438    0      0.00    98.83   23.34    None  None   None       |
|    Mac.    : 2385   0      0.00    95.83   15.13    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 -   9.883:  993   |   5:    49.414 -  59.296:   30        |
|      1:     9.883 -  19.766:  914   |   6:    59.296 -  69.179:   11        |
|      2:    19.766 -  29.648:  536   |   7:    69.179 -  79.062:    4        |
|      3:    29.648 -  39.531:  244   |   8:    79.062 -  88.945:    2        |
|      4:    39.531 -  49.414:   87   |   9:    88.945 -  98.827:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3767 r_free = 0.4583             target_work(ml) = 6.157         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       20 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3767 r_free = 0.4585             target_work(ml) = 6.157         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       25 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3767   r_free= 0.4585   ksol= 0.37   Bsol= 26.66   scale= 1.082   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.13,6.05,5.71,0.00,0.00,0.00); trace/3= 5.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.157343                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3770   r_free= 0.4576   ksol= 0.34   Bsol= 26.66   scale= 1.041   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.88,4.23,4.08,0.00,0.00,0.00); trace/3= 3.73                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.158142                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.786198              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 109.819  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.571016              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 155.717  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3770      final r-factor (work) = 0.3374          |
| start r-factor (free) = 0.4576      final r-factor (free) = 0.4172          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.1707 = 8.79 * 0.50 * 6.1629 + 1.00 * 0.0966                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.9924 = 8.79 * 0.50 * 6.1248 + 1.00 * 0.0856                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3374      final r-factor (work) = 0.3148          |
| start r-factor (free) = 0.4172      final r-factor (free) = 0.4071          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 21.8901 = 3.57 * 1.00 * 6.1248 + 1.00 * 0.0183                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 21.6684 = 3.57 * 1.00 * 6.0587 + 1.00 * 0.0326                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.162)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    134.41  18.45    None  None   None       |
|    all(noH): 2823   0      0.00    134.41  18.45    None  None   None       |
|    Sol.    : 438    0      0.00    113.68  30.54    None  None   None       |
|    Mac.    : 2385   0      0.00    134.41  16.24    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  13.441: 1371   |   5:    67.204 -  80.645:   35        |
|      1:    13.441 -  26.882:  739   |   6:    80.645 -  94.086:    8        |
|      2:    26.882 -  40.322:  404   |   7:    94.086 - 107.526:    2        |
|      3:    40.322 -  53.763:  184   |   8:   107.526 - 120.967:    5        |
|      4:    53.763 -  67.204:   74   |   9:   120.967 - 134.408:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3148 r_free = 0.4071             target_work(ml) = 6.049         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       25 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3148 r_free = 0.4071             target_work(ml) = 6.049         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       25 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3148   r_free= 0.4071   ksol= 0.34   Bsol= 26.66   scale= 1.075   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.88,4.23,4.08,0.00,0.00,0.00); trace/3= 3.73                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.049286                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3153   r_free= 0.4060   ksol= 0.32   Bsol= 31.04   scale= 1.054   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.41,3.13,3.47,0.00,0.00,0.00); trace/3= 3.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.55 A                  |
| x-ray target function (ml) for work reflections: 6.048235                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.940438             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.408  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.650493              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.962  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3153      final r-factor (work) = 0.2703          |
| start r-factor (free) = 0.4060      final r-factor (free) = 0.3622          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 39.2780 = 12.94 * 0.50 * 6.0574 + 1.00 * 0.0856                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.8815 = 12.94 * 0.50 * 5.9931 + 1.00 * 0.1048                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2703      final r-factor (work) = 0.2507          |
| start r-factor (free) = 0.3622      final r-factor (free) = 0.3318          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9307 = 0.65 * 1.00 * 5.9931 + 1.00 * 0.0322                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8535 = 0.65 * 1.00 * 5.9032 + 1.00 * 0.0136                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.162)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    127.74  15.57    None  None   None       |
|    all(noH): 2823   0      0.00    127.74  15.57    None  None   None       |
|    Sol.    : 438    0      0.00    108.03  33.05    None  None   None       |
|    Mac.    : 2385   0      0.00    127.74  12.36    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.775: 1578   |   5:    63.872 -  76.647:   15        |
|      1:    12.775 -  25.549:  731   |   6:    76.647 -  89.421:    4        |
|      2:    25.549 -  38.324:  296   |   7:    89.421 - 102.196:    4        |
|      3:    38.324 -  51.098:  152   |   8:   102.196 - 114.970:    3        |
|      4:    51.098 -  63.872:   39   |   9:   114.970 - 127.745:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2507 r_free = 0.3318             target_work(ml) = 5.863         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       25 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2503 r_free = 0.3318             target_work(ml) = 5.862         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       21 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2503   r_free= 0.3318   ksol= 0.32   Bsol= 31.04   scale= 1.065   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.41,3.13,3.47,0.00,0.00,0.00); trace/3= 3.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.38 A                  |
| x-ray target function (ml) for work reflections: 5.862262                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2501   r_free= 0.3280   ksol= 0.34   Bsol= 44.25   scale= 1.032   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.22,1.74,2.42,0.00,0.00,0.00); trace/3= 1.79                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.38 A                  |
| x-ray target function (ml) for work reflections: 5.858605                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.356613              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.768  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.118468              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.599  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2501      final r-factor (work) = 0.1991          |
| start r-factor (free) = 0.3280      final r-factor (free) = 0.2663          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.8644 = 6.36 * 0.50 * 5.9024 + 1.00 * 0.1048                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.4267 = 6.36 * 0.50 * 5.7722 + 1.00 * 0.0808                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1991      final r-factor (work) = 0.1765          |
| start r-factor (free) = 0.2663      final r-factor (free) = 0.2449          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.4697 = 1.12 * 1.00 * 5.7722 + 1.00 * 0.0137                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.2741 = 1.12 * 1.00 * 5.5964 + 1.00 * 0.0146                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.162)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    128.11  15.68    None  None   None       |
|    all(noH): 2823   0      0.00    128.11  15.68    None  None   None       |
|    Sol.    : 438    0      2.08    102.93  41.77    None  None   None       |
|    Mac.    : 2385   0      0.00    128.11  10.89    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.811: 1787   |   5:    64.057 -  76.869:   46        |
|      1:    12.811 -  25.623:  535   |   6:    76.869 -  89.680:    8        |
|      2:    25.623 -  38.434:  189   |   7:    89.680 - 102.491:    5        |
|      3:    38.434 -  51.246:  140   |   8:   102.491 - 115.303:    3        |
|      4:    51.246 -  64.057:  109   |   9:   115.303 - 128.114:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1765 r_free = 0.2449             target_work(ml) = 5.551         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       21 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1762 r_free = 0.2445             target_work(ml) = 5.549         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       19 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1762   r_free= 0.2445   ksol= 0.34   Bsol= 44.25   scale= 1.045   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.22,1.74,2.42,0.00,0.00,0.00); trace/3= 1.79                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.549120                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7147 -  4.6577 0.99   1376  152 0.1276 0.1729      5.6357      5.8179|
|  2:  4.6577 -  3.7166 0.99   1316  148 0.1249 0.1932      5.8102      6.1948|
|  3:  3.7166 -  3.2526 0.99   1293  144 0.1612 0.2170      5.9086      6.1807|
|  4:  3.2526 -  2.9578 0.99   1286  143 0.1853 0.2689      5.8498       6.064|
|  5:  2.9578 -  2.7473 0.99   1272  140 0.2055 0.2686      5.7312      5.9487|
|  6:  2.7473 -  2.5862 0.99   1285  141 0.1879 0.2637      5.5875      5.7234|
|  7:  2.5862 -  2.4573 0.99   1262  144 0.1996 0.2490       5.557      5.7104|
|  8:  2.4573 -  2.3508 0.98   1268  136 0.1963 0.2782      5.5204      5.8175|
|  9:  2.3508 -  2.2607 0.98   1256  141 0.1957 0.2693      5.4486      5.6237|
| 10:  2.2607 -  2.1829 1.00   1256  144 0.1853 0.2749      5.3955      5.6106|
| 11:  2.1829 -  2.1148 0.97   1251  136 0.1913 0.2773      5.3586      5.6435|
| 12:  2.1148 -  2.0546 0.98   1247  138 0.1914 0.2547      5.3347      5.6151|
| 13:  2.0546 -  2.0006 0.99   1251  138 0.2026 0.2709      5.2567      5.4665|
| 14:  2.0006 -  1.9519 0.80   1011  114 0.1972 0.2866      5.1753      5.4102|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7147 -  4.6577  1376   152  0.90  14.32   0.99     0.96      13281.61|
|  2:  4.6577 -  3.7166  1316   148  0.91  14.36   1.07     1.04      20352.19|
|  3:  3.7166 -  3.2526  1293   144  0.85  20.90   1.09     1.07      28764.93|
|  4:  3.2526 -  2.9578  1286   143  0.83  23.21   1.05     0.99      25065.02|
|  5:  2.9578 -  2.7473  1272   140  0.80  26.04   1.04     0.98      20466.32|
|  6:  2.7473 -  2.5862  1285   141  0.82  24.73   1.01     0.94      15289.51|
|  7:  2.5862 -  2.4573  1262   144  0.80  26.31   1.04     1.01      15054.94|
|  8:  2.4573 -  2.3508  1268   136  0.80  26.32   1.04     1.00      14262.65|
|  9:  2.3508 -  2.2607  1256   141  0.81  25.48   1.03     0.96      11992.19|
| 10:  2.2607 -  2.1829  1256   144  0.81  25.56   1.05     0.97      10811.47|
| 11:  2.1829 -  2.1148  1251   136  0.80  26.53   1.08     1.01      10393.58|
| 12:  2.1148 -  2.0546  1247   138  0.79  27.34   1.08     1.02      10655.74|
| 13:  2.0546 -  2.0006  1251   138  0.78  28.10   1.06     1.00       8778.10|
| 14:  2.0006 -  1.9519  1011   114  0.82  25.23   1.05     0.97       6705.80|
|alpha:            min =        0.94 max =            1.07 mean =         0.99|
|beta:             min =     6705.80 max =        28764.93 mean =     15311.55|
|figures of merit: min =        0.00 max =            1.00 mean =         0.82|
|phase err.(work): min =        0.00 max =           90.00 mean =        23.77|
|phase err.(test): min =        0.00 max =           89.85 mean =        22.58|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1760   r_free= 0.2432   ksol= 0.32   Bsol= 38.74   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.45,-0.31,0.76,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.546675                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.71 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1760   r_free= 0.2432   ksol= 0.32   Bsol= 38.74   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.45,-0.31,0.76,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.546675                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7147 -  4.6577 0.99   1376  152 0.1260 0.1664      5.6166      5.7871|
|  2:  4.6577 -  3.7166 0.99   1316  148 0.1261 0.1926       5.807      6.1996|
|  3:  3.7166 -  3.2526 0.99   1293  144 0.1613 0.2147      5.9063      6.1725|
|  4:  3.2526 -  2.9578 0.99   1286  143 0.1847 0.2687      5.8463      6.0628|
|  5:  2.9578 -  2.7473 0.99   1272  140 0.2053 0.2671      5.7293       5.946|
|  6:  2.7473 -  2.5862 0.99   1285  141 0.1872 0.2642      5.5861      5.7227|
|  7:  2.5862 -  2.4573 0.99   1262  144 0.1997 0.2491      5.5569      5.7093|
|  8:  2.4573 -  2.3508 0.98   1268  136 0.1959 0.2801      5.5205      5.8219|
|  9:  2.3508 -  2.2607 0.98   1256  141 0.1953 0.2687      5.4481      5.6223|
| 10:  2.2607 -  2.1829 1.00   1256  144 0.1851 0.2749      5.3951      5.6101|
| 11:  2.1829 -  2.1148 0.97   1251  136 0.1913 0.2782      5.3583      5.6457|
| 12:  2.1148 -  2.0546 0.98   1247  138 0.1913 0.2539       5.334       5.613|
| 13:  2.0546 -  2.0006 0.99   1251  138 0.2027 0.2698      5.2571      5.4654|
| 14:  2.0006 -  1.9519 0.80   1011  114 0.1973 0.2871      5.1761      5.4108|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7147 -  4.6577  1376   152  0.90  13.67   0.98     0.95      12334.33|
|  2:  4.6577 -  3.7166  1316   148  0.91  13.94   1.06     1.03      19535.62|
|  3:  3.7166 -  3.2526  1293   144  0.85  20.77   1.08     1.06      28461.07|
|  4:  3.2526 -  2.9578  1286   143  0.83  23.00   1.04     0.97      24675.06|
|  5:  2.9578 -  2.7473  1272   140  0.80  25.98   1.02     0.97      20392.28|
|  6:  2.7473 -  2.5862  1285   141  0.82  24.69   0.99     0.92      15280.14|
|  7:  2.5862 -  2.4573  1262   144  0.80  26.32   1.01     0.98      15081.02|
|  8:  2.4573 -  2.3508  1268   136  0.80  26.35   1.01     0.97      14301.51|
|  9:  2.3508 -  2.2607  1256   141  0.81  25.46   1.00     0.93      11989.39|
| 10:  2.2607 -  2.1829  1256   144  0.81  25.55   1.01     0.94      10804.56|
| 11:  2.1829 -  2.1148  1251   136  0.80  26.52   1.05     0.97      10391.11|
| 12:  2.1148 -  2.0546  1247   138  0.79  27.34   1.04     0.98      10649.72|
| 13:  2.0546 -  2.0006  1251   138  0.78  28.11   1.02     0.96       8786.37|
| 14:  2.0006 -  1.9519  1011   114  0.82  25.27   1.01     0.93       6727.98|
|alpha:            min =        0.92 max =            1.06 mean =         0.97|
|beta:             min =     6727.98 max =        28461.07 mean =     15125.14|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           89.93 mean =        23.66|
|phase err.(test): min =        0.00 max =           89.73 mean =        22.52|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.162)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.18    129.29  16.86    None  None   None       |
|    all(noH): 2823   0      1.18    129.29  16.86    None  None   None       |
|    Sol.    : 438    0      3.26    104.10  42.95    None  None   None       |
|    Mac.    : 2385   0      1.18    129.29  12.07    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:     1.175 -  13.987: 1787   |   5:    65.233 -  78.044:   46        |
|      1:    13.987 -  26.798:  535   |   6:    78.044 -  90.855:    8        |
|      2:    26.798 -  39.610:  189   |   7:    90.855 - 103.667:    5        |
|      3:    39.610 -  52.421:  140   |   8:   103.667 - 116.478:    3        |
|      4:    52.421 -  65.233:  109   |   9:   116.478 - 129.290:    1        |
|                               =>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: 0.592 - 5.437
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 360 from: 363
   mapped sites are within: 0.705 - 5.437

peak=    8.624 closest distance to " O   HOH Z  86 " =    1.061
peak=    7.526 closest distance to " CG  ASP A  27 " =    1.282
peak=    7.203 closest distance to " CB  VAL A 296 " =    1.600
peak=    6.421 closest distance to " O   HOH Z 390 " =    1.695
peak=    6.330 closest distance to " CB  VAL A 230 " =    1.404
peak=    6.150 closest distance to " C   SER A  62 " =    1.079
peak=    6.143 closest distance to " O   HOH Z 223 " =    1.420
peak=    6.108 closest distance to " O   HOH Z 381 " =    1.944
peak=    6.081 closest distance to " OD2 ASP A 253 " =    1.069
peak=    5.956 closest distance to " CG  ASP A  50 " =    1.165
peak=    5.935 closest distance to " O   HOH Z 350 " =    1.656
peak=    5.902 closest distance to " O   HOH Z 321 " =    1.183
peak=    5.879 closest distance to " O   HOH Z 375 " =    1.739
peak=    5.688 closest distance to " N   ARG A 275 " =    0.884
peak=    5.570 closest distance to " OD1 ASP A 286 " =    1.184
peak=    5.467 closest distance to " O   HOH Z 291 " =    1.741
peak=    5.290 closest distance to " CD  ARG A 138 " =    1.285
peak=    5.233 closest distance to " NH2 ARG A  56 " =    2.306
peak=    5.139 closest distance to " CG  LEU A   5 " =    1.583
peak=    5.124 closest distance to " O   HOH Z 289 " =    1.741
peak=    4.999 closest distance to " C   PRO A 198 " =    1.448
peak=    4.963 closest distance to " O   HOH Z 130 " =    1.503
peak=    4.959 closest distance to " O   HOH Z 120 " =    1.591
peak=    4.926 closest distance to " CD  ARG A 138 " =    0.953
peak=    4.833 closest distance to " O   HOH Z   9 " =    1.735
peak=    4.832 closest distance to " N   PHE A  59 " =    0.818
peak=    4.820 closest distance to " OD2 ASP A 270 " =    1.144
peak=    4.802 closest distance to " O   HOH Z  65 " =    2.455
peak=    4.772 closest distance to " O   HOH Z 179 " =    1.003
peak=    4.738 closest distance to " NZ BLYS A 290 " =    1.336
peak=    4.729 closest distance to " O   HOH Z 415 " =    1.491
peak=    4.719 closest distance to " C   ASN A 285 " =    0.956
peak=    4.715 closest distance to " CG1AVAL A 121 " =    1.166
peak=    4.700 closest distance to " O   HOH Z 139 " =    1.618
peak=    4.698 closest distance to " N   TYR A  15 " =    1.099
peak=    4.666 closest distance to " O   HOH Z 366 " =    2.457
peak=    4.651 closest distance to " O   HOH Z 244 " =    1.351
peak=    4.647 closest distance to " NH1 ARG A 138 " =    1.020
peak=    4.646 closest distance to " CE1 PHE A  16 " =    0.955
peak=    4.643 closest distance to " OD1 ASN A  45 " =    1.257
peak=    4.632 closest distance to " O   HOH Z 375 " =    2.026
peak=    4.588 closest distance to " O   HOH Z 138 " =    2.192
peak=    4.576 closest distance to " N   ASN A  60 " =    1.233
peak=    4.558 closest distance to " CB  ARG A 275 " =    1.411
peak=    4.541 closest distance to " O   HOH Z  72 " =    0.995
peak=    4.533 closest distance to " OD1 ASN A  60 " =    1.235
peak=    4.503 closest distance to " O   HOH Z 316 " =    1.181
peak=    4.481 closest distance to " O   HOH Z 428 " =    1.690
peak=    4.465 closest distance to " O   HOH Z 363 " =    1.213
peak=    4.464 closest distance to " O   HOH Z 215 " =    1.785
peak=    4.438 closest distance to " CB  ARG A  36 " =    1.038
peak=    4.410 closest distance to " O   HOH Z 416 " =    1.608
peak=    4.400 closest distance to " O   HOH Z  54 " =    1.423
peak=    4.398 closest distance to " O   HOH Z 371 " =    1.644
peak=    4.395 closest distance to " NH2 ARG A 269 " =    0.939
peak=    4.387 closest distance to " O   HOH Z 116 " =    1.421
peak=    4.350 closest distance to " O   GLU A   2 " =    0.902
peak=    4.341 closest distance to " O   VAL A  72 " =    1.096
peak=    4.340 closest distance to " CG2 THR A  29 " =    1.110
peak=    4.333 closest distance to " N   LEU A  25 " =    0.878
peak=    4.313 closest distance to " CB  ALA A   8 " =    1.088
peak=    4.290 closest distance to " CA  PHE A 130 " =    1.204
peak=    4.277 closest distance to " N   LYS A 119 " =    0.906
peak=    4.272 closest distance to " CE2 PHE A  16 " =    0.882
peak=    4.250 closest distance to " O   HOH Z 399 " =    1.046
peak=    4.245 closest distance to " CG  PRO A 198 " =    1.561
peak=    4.242 closest distance to " O   HOH Z 431 " =    1.507
peak=    4.235 closest distance to " CB  ASN A  74 " =    1.082
peak=    4.227 closest distance to " O   HOH Z 426 " =    1.412
peak=    4.222 closest distance to " CD  ARG A 138 " =    0.741
peak=    4.209 closest distance to " O   HOH Z 240 " =    1.954
peak=    4.202 closest distance to " CG  GLN A  11 " =    2.124
peak=    4.197 closest distance to " O   HOH Z  57 " =    2.136
peak=    4.195 closest distance to " O   PHE A  59 " =    2.537
peak=    4.181 closest distance to " CG  LEU A 281 " =    1.269
peak=    4.178 closest distance to " CA  ASN A 284 " =    1.129
peak=    4.174 closest distance to " O   ARG A  36 " =    0.962
peak=    4.168 closest distance to " O   THR A  29 " =    1.108
peak=    4.160 closest distance to " NH1AARG A 145 " =    0.817
peak=    4.148 closest distance to " O   HOH Z  53 " =    2.266
peak=    4.141 closest distance to " O   HOH Z 349 " =    1.097
peak=    4.127 closest distance to " O   HOH Z 124 " =    1.782
peak=    4.114 closest distance to " CG2 ILE A 234 " =    0.943
peak=    4.112 closest distance to " CB  ASP A  27 " =    1.039
peak=    4.095 closest distance to " O   HOH Z 117 " =    1.271
peak=    4.092 closest distance to " O   HOH Z 203 " =    2.475
peak=    4.087 closest distance to " O   HOH Z  63 " =    2.179
peak=    4.072 closest distance to " O   HOH Z 214 " =    1.259
peak=    4.069 closest distance to " CG2 VAL A 250 " =    0.970
peak=    4.042 closest distance to " OD2 ASP A  27 " =    0.828
peak=    4.041 closest distance to " O   HOH Z 422 " =    0.989
peak=    4.039 closest distance to " O   ALA A 242 " =    0.999
peak=    4.037 closest distance to " N   GLY A 302 " =    1.034
peak=    4.014 closest distance to " O   HOH Z 199 " =    2.038
peak=    4.007 closest distance to " O   HOH Z 388 " =    1.364
peak=    4.002 closest distance to " O   THR A 251 " =    0.920
peak=    4.002 closest distance to " O   HOH Z 410 " =    1.654
peak=    3.999 closest distance to " O   HOH Z 199 " =    1.419
peak=    3.990 closest distance to " O   HOH Z   7 " =    2.068
peak=    3.987 closest distance to " N   SER A  63 " =    0.827
peak=    3.984 closest distance to " CA  LEU A 282 " =    1.099
peak=    3.981 closest distance to " OD1 ASN A  69 " =    0.984
peak=    3.979 closest distance to " O   HOH Z 278 " =    1.682
peak=    3.977 closest distance to " CE AMET A  47 " =    1.216
peak=    3.974 closest distance to " CE  MET A  93 " =    1.442
peak=    3.965 closest distance to " CG2 THR A 246 " =    1.108
peak=    3.965 closest distance to " O   HOH Z 363 " =    2.471
peak=    3.960 closest distance to " CG2 THR A 279 " =    1.186
peak=    3.956 closest distance to " O   HOH Z  30 " =    1.726
peak=    3.947 closest distance to " ND2 ASN A 285 " =    0.831
peak=    3.941 closest distance to " OG BSER A 216 " =    1.055
peak=    3.928 closest distance to " O   HOH Z 226 " =    1.133
peak=    3.916 closest distance to " O   HOH Z 403 " =    1.793
peak=    3.912 closest distance to " O   HOH Z 387 " =    2.105
peak=    3.910 closest distance to " CB  ASN A 148 " =    1.446
peak=    3.898 closest distance to " CD1 LEU A   5 " =    0.966
peak=    3.896 closest distance to " CB  PHE A 204 " =    1.156
peak=    3.891 closest distance to " O   HOH Z 347 " =    1.328
peak=    3.882 closest distance to " CB  LYS A 290 " =    1.213
peak=    3.877 closest distance to " CD1AILE A 234 " =    0.845
peak=    3.870 closest distance to " NE1 TRP A  85 " =    1.220
peak=    3.868 closest distance to " O   HOH Z 356 " =    1.890
peak=    3.863 closest distance to " O   HOH Z  28 " =    2.456
peak=    3.854 closest distance to " CG2 ILE A  20 " =    1.185
peak=    3.852 closest distance to " O   THR A  82 " =    2.498
peak=    3.849 closest distance to " NZ  LYS A  48 " =    1.230
peak=    3.845 closest distance to " O   HOH Z  63 " =    1.766
peak=    3.839 closest distance to " O   HOH Z 250 " =    1.883
peak=    3.836 closest distance to " O   HOH Z  22 " =    1.491
peak=    3.835 closest distance to " N   ALA A 160 " =    0.951
peak=    3.826 closest distance to " CG  PRO A 243 " =    1.359
peak=    3.817 closest distance to " O   PHE A  59 " =    0.872
peak=    3.811 closest distance to " N   GLU A   2 " =    1.452
peak=    3.810 closest distance to " N   GLU A 277 " =    0.739
peak=    3.807 closest distance to " O   HOH Z 359 " =    1.550
peak=    3.803 closest distance to " O   SER A 288 " =    0.915
peak=    3.801 closest distance to " O   HOH Z 262 " =    1.461
peak=    3.797 closest distance to " OG1 THR A 279 " =    1.014
peak=    3.797 closest distance to " CD1 LEU A   5 " =    1.458
peak=    3.794 closest distance to " O   HOH Z  59 " =    1.304
peak=    3.794 closest distance to " CZ  PHE A  59 " =    0.919
peak=    3.793 closest distance to " O   HOH Z 137 " =    1.018
peak=    3.793 closest distance to " O   HOH Z 209 " =    1.386
peak=    3.792 closest distance to " O   HOH Z 236 " =    1.700
peak=    3.786 closest distance to " CB  ALA A 114 " =    1.408
peak=    3.786 closest distance to " O   HOH Z 245 " =    1.120
peak=    3.783 closest distance to " CB  ILE A 234 " =    0.934
peak=    3.779 closest distance to " O   HOH Z 130 " =    2.453
peak=    3.765 closest distance to " O   HOH Z 193 " =    1.325
peak=    3.763 closest distance to " O   HOH Z 222 " =    1.356
peak=    3.758 closest distance to " CB  VAL A 202 " =    1.468
peak=    3.756 closest distance to " O   HOH Z 427 " =    1.349
peak=    3.749 closest distance to " O   HOH Z 389 " =    1.496
peak=    3.745 closest distance to " CZ  PHE A  16 " =    0.928
peak=    3.743 closest distance to " O   HOH Z 303 " =    2.336
peak=    3.740 closest distance to " N   ASN A 285 " =    0.823
peak=    3.736 closest distance to " O   HOH Z  92 " =    1.803
peak=    3.734 closest distance to " CG BARG A 145 " =    0.862
peak=    3.733 closest distance to " CG  LYS A 119 " =    0.979
peak=    3.722 closest distance to " CZ3 TRP A  70 " =    1.051
peak=    3.719 closest distance to " O   ARG A 275 " =    0.858
peak=    3.719 closest distance to " O   HOH Z  61 " =    1.466
peak=    3.712 closest distance to " O   SER A  87 " =    2.248
peak=    3.710 closest distance to " N   LYS A 181 " =    1.041
peak=    3.709 closest distance to " O   HOH Z  39 " =    1.732
peak=    3.706 closest distance to " NH2 ARG A 138 " =    1.315
peak=    3.701 closest distance to " O   HOH Z 112 " =    1.591
peak=    3.700 closest distance to " N   ALA A 154 " =    0.784
peak=    3.698 closest distance to " CA  THR A 264 " =    0.705
peak=    3.697 closest distance to " CG  LYS A 166 " =    1.480
peak=    3.694 closest distance to " O   HOH Z 418 " =    1.586
peak=    3.686 closest distance to " CG  PRO A 213 " =    1.241
peak=    3.681 closest distance to " O   HOH Z 143 " =    1.724
peak=    3.677 closest distance to " CB  GLN A 122 " =    1.137
peak=    3.671 closest distance to " O   HOH Z 222 " =    1.800
peak=    3.661 closest distance to " N   GLY A 287 " =    1.105
peak=    3.646 closest distance to " OG1 THR A 246 " =    1.232
peak=    3.642 closest distance to " O   HOH Z 225 " =    1.724
peak=    3.639 closest distance to " OD1 ASP A  27 " =    2.267
peak=    3.638 closest distance to " CD  GLN A  58 " =    5.437
peak=    3.633 closest distance to " O   HOH Z 301 " =    2.016
peak=    3.627 closest distance to " NZ  LYS A 289 " =    1.128
peak=    3.612 closest distance to " O   HOH Z 428 " =    1.178
peak=    3.612 closest distance to " ND2 ASN A 284 " =    0.977
peak=    3.590 closest distance to " CA  PHE A  59 " =    0.946
peak=    3.590 closest distance to " O   HOH Z 334 " =    1.575
peak=    3.589 closest distance to " O   HOH Z  46 " =    1.366
peak=    3.588 closest distance to " OG ASER A 134 " =    1.362
peak=    3.588 closest distance to " CB  GLN A 223 " =    1.874
peak=    3.587 closest distance to " SG ACYS A 201 " =    1.068
peak=    3.587 closest distance to " O   HOH Z  77 " =    1.318
peak=    3.586 closest distance to " O   HOH Z  59 " =    2.242
peak=    3.579 closest distance to " CB  ASN A  60 " =    1.125
peak=    3.576 closest distance to " NH2BARG A 145 " =    1.731
peak=    3.571 closest distance to " CE1 PHE A  38 " =    0.773
peak=    3.562 closest distance to " O   GLY A 111 " =    1.535
peak=    3.561 closest distance to " O   HOH Z 139 " =    5.429
peak=    3.554 closest distance to " O   HOH Z 234 " =    1.962
peak=    3.550 closest distance to " O   HOH Z 422 " =    2.301
peak=    3.549 closest distance to " CB  ASN A 284 " =    1.068
peak=    3.540 closest distance to " N   ASN A 142 " =    1.368
peak=    3.536 closest distance to " NE2 GLN A 205 " =    1.321
peak=    3.524 closest distance to " O   HOH Z 263 " =    1.872
peak=    3.520 closest distance to " CB  ASN A 301 " =    1.328
peak=    3.518 closest distance to " CD2 LEU A  25 " =    1.140
peak=    3.518 closest distance to " CA  TYR A  30 " =    1.085
peak=    3.517 closest distance to " O   HOH Z 427 " =    2.057
peak=    3.512 closest distance to " CB  GLN A  77 " =    1.066
peak=    3.510 closest distance to " CD2 LEU A 228 " =    1.122
peak=    3.493 closest distance to " CD2 LEU A 101 " =    1.206
peak=    3.490 closest distance to " O   HOH Z 261 " =    2.201
peak=    3.486 closest distance to " O   HOH Z 374 " =    1.290
peak=    3.486 closest distance to " O   HOH Z 250 " =    1.059
peak=    3.471 closest distance to " C   SER A 276 " =    0.790
peak=    3.464 closest distance to " CG  ARG A 156 " =    1.001
peak=    3.464 closest distance to " N   GLY A 111 " =    1.202
peak=    3.462 closest distance to " O   HOH Z 158 " =    2.300
peak=    3.459 closest distance to " O   HOH Z 358 " =    1.276
peak=    3.458 closest distance to " O   ALA A 165 " =    1.141
peak=    3.449 closest distance to " O   HOH Z 119 " =    1.716
peak=    3.438 closest distance to " CG1 VAL A 265 " =    0.872
peak=    3.436 closest distance to " O   HOH Z 353 " =    2.099
peak=    3.431 closest distance to " O   HOH Z 353 " =    1.948
peak=    3.429 closest distance to " N   ARG A 156 " =    1.240
peak=    3.428 closest distance to " O   HOH Z 194 " =    1.458
peak=    3.428 closest distance to " O   THR A  42 " =    0.913
peak=    3.426 closest distance to " O   HOH Z 425 " =    1.550
peak=    3.424 closest distance to " O   HOH Z 139 " =    2.288
peak=    3.419 closest distance to " CB  SER A  62 " =    1.452
peak=    3.417 closest distance to " CG  GLN A  73 " =    2.228
peak=    3.416 closest distance to " CB  ASN A 142 " =    1.389
peak=    3.415 closest distance to " O   HOH Z  32 " =    1.625
peak=    3.414 closest distance to " O   HOH Z 410 " =    3.435
peak=    3.410 closest distance to " CA  VAL A 202 " =    1.209
peak=    3.409 closest distance to " O   HOH Z 331 " =    1.588
peak=    3.405 closest distance to " O   HOH Z 279 " =    1.235
peak=    3.401 closest distance to " O   HOH Z  89 " =    1.642
peak=    3.400 closest distance to " CB  SER A   3 " =    1.224
peak=    3.399 closest distance to " CB  ALA A 291 " =    1.297
peak=    3.399 closest distance to " OG  SER A  22 " =    2.719
peak=    3.397 closest distance to " O   SER A  32 " =    1.282
peak=    3.394 closest distance to " O   HOH Z 400 " =    1.029
peak=    3.383 closest distance to " NE2 GLN A  11 " =    1.295
peak=    3.379 closest distance to " N   ASP A 286 " =    0.921
peak=    3.376 closest distance to " O   HOH Z  47 " =    1.856
peak=    3.374 closest distance to " N   PHE A  61 " =    0.932
peak=    3.373 closest distance to " O   HOH Z  15 " =    1.214
peak=    3.369 closest distance to " O   HOH Z 424 " =    1.834
peak=    3.367 closest distance to " CB  PRO A 243 " =    0.988
peak=    3.367 closest distance to " CB  LEU A   5 " =    1.147
peak=    3.366 closest distance to " O   HOH Z 384 " =    2.011
peak=    3.363 closest distance to " CB  VAL A 230 " =    1.220
peak=    3.355 closest distance to " SD  MET A 188 " =    1.354
peak=    3.353 closest distance to " O   ALA A  10 " =    0.870
peak=    3.352 closest distance to " O   TRP A  70 " =    1.417
peak=    3.348 closest distance to " O   SER A 164 " =    1.733
peak=    3.344 closest distance to " N   ARG A  24 " =    1.027
peak=    3.343 closest distance to " OE1 GLN A  77 " =    1.249
peak=    3.342 closest distance to " O   HOH Z 411 " =    1.578
peak=    3.331 closest distance to " OG1 THR A 279 " =    0.917
peak=    3.330 closest distance to " CG2 VAL A 232 " =    1.256
peak=    3.328 closest distance to " OH  TYR A  30 " =    1.018
peak=    3.327 closest distance to " CG  PHE A  59 " =    1.104
peak=    3.325 closest distance to " CG  LEU A 297 " =    1.161
peak=    3.323 closest distance to " O   HOH Z  59 " =    1.658
peak=    3.323 closest distance to " O   HOH Z 204 " =    1.393
peak=    3.319 closest distance to " NE BARG A 275 " =    1.546
peak=    3.318 closest distance to " O   HOH Z 380 " =    2.457
peak=    3.308 closest distance to " ND1 HIS A  81 " =    0.911
peak=    3.307 closest distance to " O   HOH Z 262 " =    2.235
peak=    3.302 closest distance to " CA  PHE A  59 " =    0.875
peak=    3.299 closest distance to " CE BLYS A 290 " =    1.062
peak=    3.299 closest distance to " O   HOH Z 180 " =    2.253
peak=    3.299 closest distance to " O   HOH Z 279 " =    3.173
peak=    3.296 closest distance to " O   HOH Z 403 " =    2.056
peak=    3.296 closest distance to " O   HOH Z 171 " =    1.609
peak=    3.288 closest distance to " CG2 THR A  29 " =    1.130
peak=    3.278 closest distance to " O   HOH Z 345 " =    1.873
peak=    3.277 closest distance to " CD1 PHE A 192 " =    0.968
peak=    3.272 closest distance to " CB  GLN A  88 " =    1.478
peak=    3.272 closest distance to " CB  ALA A 137 " =    0.880
peak=    3.271 closest distance to " O   HOH Z 214 " =    1.991
peak=    3.269 closest distance to " O   HOH Z 351 " =    1.203
peak=    3.269 closest distance to " CA  ALA A  51 " =    1.034
peak=    3.267 closest distance to " O   HOH Z 337 " =    1.764
peak=    3.261 closest distance to " NE2 GLN A  73 " =    2.490
peak=    3.259 closest distance to " CE  LYS A  76 " =    0.930
peak=    3.257 closest distance to " CZ3 TRP A 274 " =    1.299
peak=    3.254 closest distance to " O   HOH Z 125 " =    2.018
peak=    3.247 closest distance to " CD  ARG A 139 " =    1.381
peak=    3.246 closest distance to " N   GLN A  73 " =    1.403
peak=    3.246 closest distance to " CG1 VAL A 250 " =    1.510
peak=    3.242 closest distance to " CB  LYS A 290 " =    1.031
peak=    3.236 closest distance to " O   HOH Z 405 " =    2.085
peak=    3.235 closest distance to " O   HOH Z 313 " =    1.931
peak=    3.233 closest distance to " OE1 GLU A   2 " =    1.958
peak=    3.231 closest distance to " CE1 PHE A 283 " =    1.017
peak=    3.229 closest distance to " O   HOH Z   7 " =    3.138
peak=    3.224 closest distance to " OG BSER A 212 " =    3.015
peak=    3.214 closest distance to " O   HOH Z  49 " =    2.426
peak=    3.212 closest distance to " O   GLY A 302 " =    1.391
peak=    3.209 closest distance to " O   GLY A 136 " =    0.891
peak=    3.206 closest distance to " CA  VAL A 202 " =    1.884
peak=    3.206 closest distance to " C   GLN A  73 " =    1.077
peak=    3.206 closest distance to " CG2 THR A 294 " =    1.336
peak=    3.205 closest distance to " O   HOH Z 272 " =    1.915
peak=    3.205 closest distance to " CB  ASN A  39 " =    0.793
peak=    3.201 closest distance to " O   HOH Z 233 " =    1.742
peak=    3.199 closest distance to " CG  LEU A  25 " =    0.999
peak=    3.199 closest distance to " CB  LYS A  76 " =    0.797
peak=    3.199 closest distance to " O   HOH Z  64 " =    3.334
peak=    3.199 closest distance to " O   HOH Z 293 " =    1.445
peak=    3.198 closest distance to " OG BSER A  12 " =    1.125
peak=    3.194 closest distance to " O   HOH Z 133 " =    2.368
peak=    3.193 closest distance to " O   HOH Z  43 " =    1.508
peak=    3.191 closest distance to " CG  LEU A 255 " =    1.061
peak=    3.190 closest distance to " NH2 ARG A  66 " =    2.241
peak=    3.187 closest distance to " O   PHE A  61 " =    0.918
peak=    3.184 closest distance to " O   HOH Z 328 " =    1.413
peak=    3.183 closest distance to " O   HOH Z 112 " =    1.898
peak=    3.182 closest distance to " O   HOH Z 132 " =    1.329
peak=    3.178 closest distance to " OG ASER A 212 " =    1.021
peak=    3.175 closest distance to " O   HOH Z 369 " =    1.633
peak=    3.175 closest distance to " O   PHE A  38 " =    2.043
peak=    3.173 closest distance to " CE1 TYR A  15 " =    1.277
peak=    3.169 closest distance to " NH2 ARG A  36 " =    1.218
peak=    3.169 closest distance to " O   GLU A   2 " =    1.704
peak=    3.166 closest distance to " OG BSER A 164 " =    1.861
peak=    3.162 closest distance to " O   HOH Z 299 " =    1.867
peak=    3.154 closest distance to " CG1 ILE A 234 " =    0.937
peak=    3.146 closest distance to " CA  LYS A 117 " =    1.339
peak=    3.142 closest distance to " CB  ALA A 244 " =    1.061
peak=    3.141 closest distance to " NE BARG A 145 " =    1.393
peak=    3.140 closest distance to " OE1 GLU A  46 " =    1.205
peak=    3.139 closest distance to " CB  PRO A  90 " =    1.448
peak=    3.139 closest distance to " OD1 ASN A 170 " =    1.552
peak=    3.138 closest distance to " CB  TRP A 123 " =    1.028
peak=    3.136 closest distance to " O   HOH Z 108 " =    1.742
peak=    3.135 closest distance to " O   HOH Z 193 " =    1.891
peak=    3.133 closest distance to " CG  GLN A 205 " =    1.218
peak=    3.133 closest distance to " O   HOH Z 434 " =    5.419
peak=    3.128 closest distance to " CB  PHE A  61 " =    1.463
peak=    3.126 closest distance to " CB  ASN A 215 " =    1.160
peak=    3.121 closest distance to " O   HOH Z 410 " =    1.491
peak=    3.118 closest distance to " O   HOH Z 345 " =    3.255
peak=    3.114 closest distance to " O   HOH Z 108 " =    1.811
peak=    3.112 closest distance to " C   ALA A 248 " =    1.109
peak=    3.110 closest distance to " CB  SER A 216 " =    0.852
peak=    3.101 closest distance to " N   ASP A 162 " =    0.964
peak=    3.090 closest distance to " O   HOH Z 316 " =    2.626
peak=    3.082 closest distance to " CB  GLN A 122 " =    1.228
peak=    3.079 closest distance to " CD BARG A 145 " =    1.159
peak=    3.074 closest distance to " CB  ASP A 200 " =    0.886
peak=    3.067 closest distance to " O   HOH Z  65 " =    1.059
peak=    3.059 closest distance to " C   ASN A 284 " =    0.794
peak=    3.042 closest distance to " O   HOH Z 303 " =    1.323
peak=    3.038 closest distance to " CB  ARG A  66 " =    1.055
peak=    3.034 closest distance to " O   GLY A 147 " =    1.111
peak=    3.029 closest distance to " O   HOH Z 185 " =    1.455
peak=    3.025 closest distance to " O   ASP A 124 " =    1.109

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 208         
Filter by distance & map next to the model:
   mapped sites are within: 0.628 - 5.012
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 206 from: 208
   mapped sites are within: 0.701 - 5.012

peak=   -4.864 closest distance to " O   SER A 135 " =    1.574
peak=   -4.813 closest distance to " O   HOH Z  86 " =    0.758
peak=   -4.554 closest distance to " CD  ARG A 138 " =    0.987
peak=   -4.463 closest distance to " OG BSER A 212 " =    2.056
peak=   -4.434 closest distance to " CE1 PHE A  16 " =    1.376
peak=   -4.429 closest distance to " O   HOH Z 313 " =    1.008
peak=   -4.412 closest distance to " O   LYS A  76 " =    0.932
peak=   -4.377 closest distance to " N   ARG A 275 " =    0.859
peak=   -4.374 closest distance to " O   HOH Z 186 " =    1.116
peak=   -4.326 closest distance to " O   SER A  22 " =    1.035
peak=   -4.298 closest distance to " C   PHE A  59 " =    0.975
peak=   -4.243 closest distance to " O   PRO A 198 " =    1.078
peak=   -4.154 closest distance to " SG  CYS A 168 " =    1.146
peak=   -4.080 closest distance to " O   ILE A  49 " =    1.308
peak=   -4.078 closest distance to " O   SER A  62 " =    0.967
peak=   -4.053 closest distance to " O   ALA A  51 " =    1.408
peak=   -4.053 closest distance to " CB  ASN A 285 " =    1.922
peak=   -4.004 closest distance to " CB  PHE A 130 " =    1.029
peak=   -4.002 closest distance to " CE2 TYR A  30 " =    2.541
peak=   -3.976 closest distance to " OD1 ASP A  50 " =    1.167
peak=   -3.969 closest distance to " CB  ASN A 284 " =    1.189
peak=   -3.950 closest distance to " CB  TRP A 274 " =    2.836
peak=   -3.950 closest distance to " O   HOH Z  77 " =    1.819
peak=   -3.904 closest distance to " OG ASER A 134 " =    1.011
peak=   -3.887 closest distance to " OE2 GLU A  44 " =    0.844
peak=   -3.877 closest distance to " O   HOH Z 131 " =    3.785
peak=   -3.872 closest distance to " O   PHE A  61 " =    0.901
peak=   -3.864 closest distance to " CG  ARG A 138 " =    1.135
peak=   -3.848 closest distance to " O   HOH Z 345 " =    2.277
peak=   -3.847 closest distance to " OG1 THR A 178 " =    1.034
peak=   -3.831 closest distance to " CD  ARG A  14 " =    2.964
peak=   -3.814 closest distance to " C   SER A 276 " =    1.324
peak=   -3.812 closest distance to " O   HOH Z  75 " =    1.617
peak=   -3.806 closest distance to " CE2 PHE A 218 " =    2.372
peak=   -3.801 closest distance to " O   HOH Z 165 " =    2.280
peak=   -3.795 closest distance to " N   ASP A 286 " =    1.041
peak=   -3.779 closest distance to " O   HOH Z 385 " =    1.121
peak=   -3.779 closest distance to " OG  SER A  97 " =    2.285
peak=   -3.774 closest distance to " CG  GLN A  73 " =    1.319
peak=   -3.770 closest distance to " O   SER A 288 " =    0.837
peak=   -3.727 closest distance to " CA  SER A 271 " =    2.109
peak=   -3.725 closest distance to " O   HOH Z  41 " =    0.915
peak=   -3.719 closest distance to " CG  ASP A  50 " =    1.031
peak=   -3.707 closest distance to " N   ALA A  64 " =    1.104
peak=   -3.705 closest distance to " N   THR A 220 " =    1.455
peak=   -3.683 closest distance to " SD  MET A 188 " =    1.070
peak=   -3.681 closest distance to " O   HOH Z  60 " =    1.758
peak=   -3.675 closest distance to " CG  GLN A  88 " =    1.067
peak=   -3.670 closest distance to " O   HOH Z 244 " =    1.147
peak=   -3.665 closest distance to " NH1 ARG A  66 " =    2.341
peak=   -3.635 closest distance to " OD2 ASP A 253 " =    0.822
peak=   -3.633 closest distance to " OG  SER A 276 " =    0.949
peak=   -3.632 closest distance to " CB  ASP A 149 " =    1.899
peak=   -3.591 closest distance to " CD1 ILE A  33 " =    2.131
peak=   -3.586 closest distance to " CD2 TRP A 150 " =    1.258
peak=   -3.575 closest distance to " CZ BARG A 145 " =    0.934
peak=   -3.557 closest distance to " O   HOH Z  52 " =    1.219
peak=   -3.554 closest distance to " O   ARG A  36 " =    0.917
peak=   -3.542 closest distance to " CA  GLY A  35 " =    1.836
peak=   -3.535 closest distance to " ND2 ASN A 285 " =    1.040
peak=   -3.516 closest distance to " O   ASP A 191 " =    1.934
peak=   -3.516 closest distance to " CG  PRO A 243 " =    1.943
peak=   -3.510 closest distance to " N   LYS A 289 " =    1.238
peak=   -3.508 closest distance to " CG AARG A 145 " =    0.770
peak=   -3.500 closest distance to " CB  PHE A 218 " =    1.262
peak=   -3.493 closest distance to " CD1 PHE A  59 " =    0.941
peak=   -3.487 closest distance to " O   THR A 178 " =    1.054
peak=   -3.481 closest distance to " CD  LYS A 289 " =    2.403
peak=   -3.480 closest distance to " CG2 VAL A  78 " =    2.672
peak=   -3.472 closest distance to " O   HOH Z 194 " =    1.770
peak=   -3.471 closest distance to " O   HOH Z 375 " =    2.288
peak=   -3.466 closest distance to " CB  ALA A 154 " =    2.678
peak=   -3.460 closest distance to " O   HOH Z 265 " =    2.029
peak=   -3.457 closest distance to " CG1BVAL A  72 " =    1.837
peak=   -3.455 closest distance to " N   SER A 271 " =    1.191
peak=   -3.452 closest distance to " O   HOH Z  34 " =    2.225
peak=   -3.446 closest distance to " N   ARG A 275 " =    0.933
peak=   -3.446 closest distance to " CG BLYS A 290 " =    0.980
peak=   -3.444 closest distance to " O   LYS A 289 " =    2.357
peak=   -3.443 closest distance to " CA  GLY A 133 " =    2.029
peak=   -3.443 closest distance to " CD1 LEU A  96 " =    1.915
peak=   -3.438 closest distance to " N   THR A 157 " =    1.794
peak=   -3.433 closest distance to " O   THR A 182 " =    1.158
peak=   -3.425 closest distance to " CG1 VAL A 126 " =    2.102
peak=   -3.419 closest distance to " O   HOH Z 126 " =    1.649
peak=   -3.415 closest distance to " C   ASN A 301 " =    1.194
peak=   -3.412 closest distance to " OD2 ASP A 171 " =    1.523
peak=   -3.408 closest distance to " CB  ARG A  36 " =    0.886
peak=   -3.401 closest distance to " NE1 TRP A  70 " =    1.077
peak=   -3.401 closest distance to " N   GLN A  58 " =    0.929
peak=   -3.400 closest distance to " O   HOH Z  72 " =    0.701
peak=   -3.397 closest distance to " CA  GLY A  57 " =    1.974
peak=   -3.396 closest distance to " OG1 THR A  82 " =    1.711
peak=   -3.393 closest distance to " N   SER A  28 " =    0.819
peak=   -3.391 closest distance to " CG2 ILE A 120 " =    1.484
peak=   -3.389 closest distance to " N   ALA A 244 " =    1.195
peak=   -3.387 closest distance to " CB  VAL A 125 " =    1.311
peak=   -3.381 closest distance to " O   HOH Z 420 " =    3.738
peak=   -3.381 closest distance to " CD2 PHE A  61 " =    0.906
peak=   -3.377 closest distance to " O   HOH Z 163 " =    1.851
peak=   -3.377 closest distance to " O   HOH Z 321 " =    1.071
peak=   -3.377 closest distance to " O   HOH Z 373 " =    1.203
peak=   -3.371 closest distance to " CA  GLY A  98 " =    1.683
peak=   -3.371 closest distance to " OE1 GLU A 277 " =    1.968
peak=   -3.365 closest distance to " O   GLY A 111 " =    2.627
peak=   -3.365 closest distance to " CG  GLU A  44 " =    0.931
peak=   -3.357 closest distance to " O   HOH Z 279 " =    1.450
peak=   -3.356 closest distance to " O   LEU A 297 " =    0.849
peak=   -3.352 closest distance to " CE1 HIS A  86 " =    1.814
peak=   -3.347 closest distance to " NE1 TRP A 274 " =    1.450
peak=   -3.345 closest distance to " O   ALA A 165 " =    1.144
peak=   -3.343 closest distance to " O   HOH Z 235 " =    1.073
peak=   -3.340 closest distance to " O   HOH Z 384 " =    1.354
peak=   -3.330 closest distance to " O   HOH Z  80 " =    1.724
peak=   -3.330 closest distance to " CZ  PHE A  16 " =    0.776
peak=   -3.326 closest distance to " CB  TYR A  68 " =    1.327
peak=   -3.320 closest distance to " CG2 THR A 178 " =    2.284
peak=   -3.314 closest distance to " O   HOH Z 198 " =    2.064
peak=   -3.312 closest distance to " CD2 LEU A 282 " =    2.257
peak=   -3.305 closest distance to " O   HOH Z 359 " =    2.030
peak=   -3.304 closest distance to " O   HOH Z 411 " =    4.858
peak=   -3.302 closest distance to " C   ASP A 124 " =    2.019
peak=   -3.300 closest distance to " CD2 PHE A  38 " =    0.867
peak=   -3.299 closest distance to " O   HOH Z 336 " =    4.867
peak=   -3.297 closest distance to " CB  TRP A  85 " =    1.758
peak=   -3.296 closest distance to " CD  ARG A 219 " =    2.749
peak=   -3.293 closest distance to " O   HOH Z  37 " =    2.196
peak=   -3.292 closest distance to " O   HOH Z  88 " =    1.289
peak=   -3.292 closest distance to " OD1 ASN A 249 " =    1.564
peak=   -3.291 closest distance to " O   HOH Z  73 " =    1.687
peak=   -3.284 closest distance to " O   HOH Z 264 " =    1.142
peak=   -3.284 closest distance to " CD2 LEU A   5 " =    0.997
peak=   -3.280 closest distance to " NH2 ARG A 138 " =    0.827
peak=   -3.279 closest distance to " ND2 ASN A 173 " =    1.664
peak=   -3.279 closest distance to " O   THR A  29 " =    1.194
peak=   -3.277 closest distance to " O   HOH Z 138 " =    1.012
peak=   -3.277 closest distance to " C   HIS A 108 " =    0.991
peak=   -3.265 closest distance to " CB  ARG A 102 " =    1.183
peak=   -3.255 closest distance to " CG1AVAL A  72 " =    1.919
peak=   -3.254 closest distance to " O   HOH Z 273 " =    3.946
peak=   -3.253 closest distance to " O   HOH Z 117 " =    1.487
peak=   -3.238 closest distance to " N   LYS A 119 " =    0.776
peak=   -3.237 closest distance to " O   HOH Z 214 " =    2.775
peak=   -3.233 closest distance to " C   MET A  40 " =    2.089
peak=   -3.232 closest distance to " O   GLY A  80 " =    2.673
peak=   -3.229 closest distance to " O   HOH Z 164 " =    4.920
peak=   -3.228 closest distance to " N   ARG A 138 " =    1.630
peak=   -3.222 closest distance to " O   VAL A  72 " =    1.042
peak=   -3.219 closest distance to " ND2 ASN A  69 " =    1.431
peak=   -3.215 closest distance to " O   HOH Z 418 " =    2.784
peak=   -3.213 closest distance to " CG  ASP A  27 " =    0.950
peak=   -3.213 closest distance to " CA  SER A  63 " =    1.156
peak=   -3.212 closest distance to " CG  ARG A 259 " =    2.804
peak=   -3.205 closest distance to " O   GLN A  77 " =    1.720
peak=   -3.202 closest distance to " OG  SER A   3 " =    0.885
peak=   -3.195 closest distance to " ND2 ASN A 252 " =    2.139
peak=   -3.195 closest distance to " OG1 THR A 235 " =    1.698
peak=   -3.191 closest distance to " CD  LYS A  76 " =    0.719
peak=   -3.183 closest distance to " CD2 HIS A 115 " =    2.195
peak=   -3.183 closest distance to " CB  ALA A 248 " =    1.899
peak=   -3.177 closest distance to " SD  MET A 105 " =    1.988
peak=   -3.177 closest distance to " O   HOH Z 387 " =    1.570
peak=   -3.176 closest distance to " O   HOH Z 383 " =    0.837
peak=   -3.175 closest distance to " O   THR A   4 " =    1.292
peak=   -3.173 closest distance to " OE1 GLU A   2 " =    1.712
peak=   -3.172 closest distance to " O   HOH Z 377 " =    0.960
peak=   -3.170 closest distance to " CD1 PHE A 218 " =    1.904
peak=   -3.170 closest distance to " CG  TRP A 274 " =    0.981
peak=   -3.167 closest distance to " O   HOH Z 329 " =    1.518
peak=   -3.166 closest distance to " O   GLU A 277 " =    0.882
peak=   -3.163 closest distance to " O   HOH Z 185 " =    4.213
peak=   -3.161 closest distance to " CG1BVAL A  72 " =    4.620
peak=   -3.155 closest distance to " OE1 GLN A 194 " =    1.338
peak=   -3.146 closest distance to " O   HOH Z  68 " =    1.217
peak=   -3.140 closest distance to " O   HOH Z 298 " =    2.434
peak=   -3.137 closest distance to " O   HOH Z 190 " =    0.894
peak=   -3.135 closest distance to " N   THR A 279 " =    1.249
peak=   -3.134 closest distance to " OD2 ASP A 253 " =    0.989
peak=   -3.133 closest distance to " CH2 TRP A 177 " =    1.993
peak=   -3.132 closest distance to " OD2 ASP A 270 " =    1.159
peak=   -3.130 closest distance to " CD1 LEU A   5 " =    2.266
peak=   -3.128 closest distance to " OE1 GLU A  37 " =    1.503
peak=   -3.119 closest distance to " O   HOH Z 368 " =    2.531
peak=   -3.119 closest distance to " OG ASER A  12 " =    1.956
peak=   -3.117 closest distance to " O   HOH Z 234 " =    4.241
peak=   -3.115 closest distance to " CB  ALA A   8 " =    1.922
peak=   -3.115 closest distance to " NH2 ARG A  79 " =    1.757
peak=   -3.114 closest distance to " O   HOH Z 208 " =    1.622
peak=   -3.111 closest distance to " CB  SER A 273 " =    1.365
peak=   -3.107 closest distance to " O   HOH Z 392 " =    1.084
peak=   -3.107 closest distance to " CE  LYS A  48 " =    1.212
peak=   -3.100 closest distance to " O   HOH Z  54 " =    0.773
peak=   -3.099 closest distance to " O   SER A  26 " =    1.540
peak=   -3.096 closest distance to " O   HOH Z 109 " =    3.250
peak=   -3.096 closest distance to " O   LEU A 101 " =    1.183
peak=   -3.091 closest distance to " N   GLN A 122 " =    1.240
peak=   -3.085 closest distance to " CA  GLY A 136 " =    1.480
peak=   -3.083 closest distance to " O   HOH Z  93 " =    1.691
peak=   -3.083 closest distance to " O   HOH Z 385 " =    2.008
peak=   -3.078 closest distance to " O   HOH Z  69 " =    1.249
peak=   -3.067 closest distance to " NH2AARG A 275 " =    5.012
peak=   -3.057 closest distance to " O   ARG A 159 " =    1.176
peak=   -3.055 closest distance to " CA  ASN A 217 " =    1.397
peak=   -3.017 closest distance to " CG2AVAL A  41 " =    2.735
peak=   -3.015 closest distance to " CB  TYR A 186 " =    1.971
peak=   -3.006 closest distance to " O   HOH Z  88 " =    1.946

================= 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    :  0.5179 0.5232   6.311191e+00   6.306451e+00
   1_bss:  0.5098 0.5131   5.881223e+00   5.873539e+00
   1_xyz:  0.4634 0.4953   6.266633e+00   6.284143e+00
   1_adp:  0.4293 0.4879   6.235695e+00   6.277775e+00
   1_occ:  0.4289 0.4878   6.235469e+00   6.278392e+00
   2_bss:  0.4289 0.4842   6.235961e+00   6.277866e+00
   2_xyz:  0.3896 0.4609   6.170541e+00   6.253508e+00
   2_adp:  0.3767 0.4583   6.157243e+00   6.248958e+00
   2_occ:  0.3767 0.4585   6.157343e+00   6.249082e+00
   3_bss:  0.3770 0.4576   6.158142e+00   6.248144e+00
   3_xyz:  0.3374 0.4172   6.080723e+00   6.197596e+00
   3_adp:  0.3148 0.4071   6.049262e+00   6.190330e+00
   3_occ:  0.3148 0.4071   6.049286e+00   6.190308e+00
   4_bss:  0.3153 0.4060   6.048235e+00   6.189720e+00
   4_xyz:  0.2703 0.3622   5.924695e+00   6.105343e+00
   4_adp:  0.2507 0.3318   5.863070e+00   6.038915e+00
   4_occ:  0.2503 0.3318   5.862262e+00   6.038569e+00
   5_bss:  0.2501 0.3280   5.858605e+00   6.033744e+00
   5_xyz:  0.1991 0.2663   5.649045e+00   5.859157e+00
   5_adp:  0.1765 0.2449   5.551066e+00   5.783673e+00
   5_occ:  0.1762 0.2445   5.549120e+00   5.781546e+00
   5_bss:  0.1760 0.2432   5.546675e+00   5.778634e+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:  0.434  20.000   5.836   8.209   6.970   0.000   0.000   0.000
   1_xyz:  0.434  20.000   5.836   8.209   6.970   0.000   0.000   0.000
   1_adp:  0.434  20.000   5.836   8.209   6.970   0.000   0.000   0.000
   1_occ:  0.434  20.000   5.836   8.209   6.970   0.000   0.000   0.000
   2_bss:  0.369  26.659   4.134   6.046   5.705   0.000   0.000   0.000
   2_xyz:  0.369  26.659   4.134   6.046   5.705   0.000   0.000   0.000
   2_adp:  0.369  26.659   4.134   6.046   5.705   0.000   0.000   0.000
   2_occ:  0.369  26.659   4.134   6.046   5.705   0.000   0.000   0.000
   3_bss:  0.338  26.659   2.883   4.228   4.080   0.000   0.000   0.000
   3_xyz:  0.338  26.659   2.883   4.228   4.080   0.000   0.000   0.000
   3_adp:  0.338  26.659   2.883   4.228   4.080   0.000   0.000   0.000
   3_occ:  0.338  26.659   2.883   4.228   4.080   0.000   0.000   0.000
   4_bss:  0.319  31.035   2.407   3.134   3.475   0.000   0.000   0.000
   4_xyz:  0.319  31.035   2.407   3.134   3.475   0.000   0.000   0.000
   4_adp:  0.319  31.035   2.407   3.134   3.475   0.000   0.000   0.000
   4_occ:  0.319  31.035   2.407   3.134   3.475   0.000   0.000   0.000
   5_bss:  0.340  44.250   1.219   1.744   2.418   0.000   0.000   0.000
   5_xyz:  0.340  44.250   1.219   1.744   2.418   0.000   0.000   0.000
   5_adp:  0.340  44.250   1.219   1.744   2.418   0.000   0.000   0.000
   5_occ:  0.340  44.250   1.219   1.744   2.418   0.000   0.000   0.000
   5_bss:  0.316  38.744  -0.453  -0.308   0.761  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  69.980 0.2638  0.3203    89666.165
   1_bss:  69.373 0.2710  0.3975    87459.265
   1_xyz:  65.755 0.3172  0.4589    79919.652
   1_adp:  62.005 0.3668  0.5841    77275.482
   1_occ:  62.150 0.3649  0.5800    77639.906
   2_bss:  61.974 0.3670  0.5511    77053.292
   2_xyz:  55.338 0.4521  0.6821    65901.947
   2_adp:  53.784 0.4721  0.7329    64101.022
   2_occ:  53.812 0.4718  0.7319    64127.892
   3_bss:  53.726 0.4727  0.6939    63888.344
   3_xyz:  47.368 0.5521  0.8060    51339.047
   3_adp:  45.548 0.5750  0.8286    48991.042
   3_occ:  45.555 0.5749  0.8284    49035.293
   4_bss:  45.438 0.5762  0.8092    48727.966
   4_xyz:  38.836 0.6558  0.9152    36451.638
   4_adp:  34.584 0.7064  0.9545    30148.658
   4_occ:  34.554 0.7067  0.9546    30083.587
   5_bss:  34.296 0.7093  0.9157    29509.340
   5_xyz:  26.493 0.7957  0.9888    18252.262
   5_adp:  23.720 0.8251  0.9936    15429.278
   5_occ:  23.647 0.8258  0.9937    15311.468
   5_bss:  23.543 0.8267  0.9712    15125.019
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.085   5.2362e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.085   5.2362e+01
   1_xyz:   1.805  0.015  0.112 18.447  0.007  4.102   1.6762e-01
   1_adp:   1.805  0.015  0.112 18.447  0.007  4.102   1.6762e-01
   1_occ:   1.805  0.015  0.112 18.447  0.007  4.102   1.6762e-01
   2_bss:   1.805  0.015  0.112 18.447  0.007  4.102   1.6762e-01
   2_xyz:   1.210  0.008  0.077 16.604  0.005  4.116   9.6997e-02
   2_adp:   1.210  0.008  0.077 16.604  0.005  4.116   9.6997e-02
   2_occ:   1.210  0.008  0.077 16.604  0.005  4.116   9.6997e-02
   3_bss:   1.210  0.008  0.077 16.604  0.005  4.116   9.6997e-02
   3_xyz:   1.173  0.008  0.079 16.293  0.004  4.110   8.5560e-02
   3_adp:   1.173  0.008  0.079 16.293  0.004  4.110   8.5560e-02
   3_occ:   1.173  0.008  0.079 16.293  0.004  4.110   8.5560e-02
   4_bss:   1.173  0.008  0.079 16.293  0.004  4.110   8.5560e-02
   4_xyz:   1.268  0.011  0.092 16.147  0.005  4.101   1.0476e-01
   4_adp:   1.268  0.011  0.092 16.147  0.005  4.101   1.0476e-01
   4_occ:   1.268  0.011  0.092 16.147  0.005  4.101   1.0476e-01
   5_bss:   1.268  0.011  0.092 16.147  0.005  4.101   1.0476e-01
   5_xyz:   1.160  0.008  0.078 16.079  0.004  4.112   8.0813e-02
   5_adp:   1.160  0.008  0.078 16.079  0.004  4.112   8.0813e-02
   5_occ:   1.160  0.008  0.078 16.079  0.004  4.112   8.0813e-02
   5_bss:   1.160  0.008  0.078 16.079  0.004  4.112   8.0813e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.891   6.7744e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.891   6.7744e+00
   1_xyz:  15.127  0.201  0.477 83.702  0.051  1.874   1.0440e-01
   1_adp:  15.127  0.201  0.477 83.702  0.051  1.874   1.0440e-01
   1_occ:  15.127  0.201  0.477 83.702  0.051  1.874   1.0440e-01
   2_bss:  15.127  0.201  0.477 83.702  0.051  1.874   1.0440e-01
   2_xyz:   6.647  0.080  0.232 72.186  0.047  2.114   5.7617e-02
   2_adp:   6.647  0.080  0.232 72.186  0.047  2.114   5.7617e-02
   2_occ:   6.647  0.080  0.232 72.186  0.047  2.114   5.7617e-02
   3_bss:   6.647  0.080  0.232 72.186  0.047  2.114   5.7617e-02
   3_xyz:   9.415  0.063  0.271 76.201  0.026  2.147   6.7307e-02
   3_adp:   9.415  0.063  0.271 76.201  0.026  2.147   6.7307e-02
   3_occ:   9.415  0.063  0.271 76.201  0.026  2.147   6.7307e-02
   4_bss:   9.415  0.063  0.271 76.201  0.026  2.147   6.7307e-02
   4_xyz:   7.585  0.070  0.315 73.632  0.041  2.130   1.2346e-01
   4_adp:   7.585  0.070  0.315 73.632  0.041  2.130   1.2346e-01
   4_occ:   7.585  0.070  0.315 73.632  0.041  2.130   1.2346e-01
   5_bss:   7.585  0.070  0.315 73.632  0.041  2.130   1.2346e-01
   5_xyz:   7.380  0.048  0.293 76.515  0.027  2.251   1.0113e-01
   5_adp:   7.380  0.048  0.293 76.515  0.027  2.251   1.0113e-01
   5_occ:   7.380  0.048  0.293 76.515  0.027  2.251   1.0113e-01
   5_bss:   7.380  0.048  0.293 76.515  0.027  2.251   1.0113e-01
------------------------------------------------------------------------
           |-----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:  98.05   0.00  16.56  90.39   0.00  15.65  98.05   0.00  21.49
   1_occ:  98.05   0.00  16.56  90.39   0.00  15.65  98.05   0.00  21.49
   2_bss:  98.05   0.00  16.56  90.39   0.00  15.65  98.05   0.00  21.49
   2_xyz:  98.05   0.00  16.56  90.39   0.00  15.65  98.05   0.00  21.49
   2_adp:  98.83   0.00  16.40  95.83   0.00  15.13  98.83   0.00  23.34
   2_occ:  98.83   0.00  16.40  95.83   0.00  15.13  98.83   0.00  23.34
   3_bss:  98.83   0.00  16.40  95.83   0.00  15.13  98.83   0.00  23.34
   3_xyz:  98.83   0.00  16.40  95.83   0.00  15.13  98.83   0.00  23.34
   3_adp: 134.41   0.00  18.45 134.41   0.00  16.24 113.68   0.00  30.54
   3_occ: 134.41   0.00  18.45 134.41   0.00  16.24 113.68   0.00  30.54
   4_bss: 134.41   0.00  18.45 134.41   0.00  16.24 113.68   0.00  30.54
   4_xyz: 134.41   0.00  18.45 134.41   0.00  16.24 113.68   0.00  30.54
   4_adp: 127.74   0.00  15.57 127.74   0.00  12.36 108.03   0.00  33.05
   4_occ: 127.74   0.00  15.57 127.74   0.00  12.36 108.03   0.00  33.05
   5_bss: 127.74   0.00  15.57 127.74   0.00  12.36 108.03   0.00  33.05
   5_xyz: 127.74   0.00  15.57 127.74   0.00  12.36 108.03   0.00  33.05
   5_adp: 128.11   0.00  15.68 128.11   0.00  10.89 102.93   2.08  41.77
   5_occ: 128.11   0.00  15.68 128.11   0.00  10.89 102.93   2.08  41.77
   5_bss: 129.29   1.18  16.86 129.29   1.18  12.07 104.10   3.26  42.95
------------------------------------------------------------------------
 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:    1.281    0.032    0.420
   1_adp:    1.281    0.032    0.420
   1_occ:    1.281    0.032    0.420
   2_bss:    1.281    0.032    0.420
   2_xyz:    1.624    0.031    0.550
   2_adp:    1.624    0.031    0.550
   2_occ:    1.624    0.031    0.550
   3_bss:    1.624    0.031    0.550
   3_xyz:    1.771    0.040    0.648
   3_adp:    1.771    0.040    0.648
   3_occ:    1.771    0.040    0.648
   4_bss:    1.771    0.040    0.648
   4_xyz:    1.905    0.061    0.808
   4_adp:    1.905    0.061    0.808
   4_occ:    1.905    0.061    0.808
   5_bss:    1.905    0.061    0.808
   5_xyz:    2.020    0.059    0.918
   5_adp:    2.020    0.059    0.918
   5_occ:    2.020    0.059    0.918
   5_bss:    2.020    0.059    0.918
------------------------------------------------------------------------

CPU time actual refinement: 288.50


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_123/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_123/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_123/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_123/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_123/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 288.38 
  Macro-tasks:
    bulk solvent and scale       = 34.59  
    individual site refinement   = 119.94 
    weights calculation          = 27.58  
    collect and process          = 5.24   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 187.45 
  Micro-tasks:
    mask                            = 2.50   
    f_calc                          = 90.69  
    alpha_beta                      = 7.04   
    target                          = 0.99   
    gradients_wrt_atomic_parameters = 98.85  
    fmodel                         = 5.97   
    r_factors                      = 0.23   
    phase_errors                   = 7.59   
    foms                           = 0.21   
    TOTAL for micro-tasks          = 214.07 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.113 micro seconds
Total CPU time: 5.01 minutes
from_scatterers_fft:    634 calls, 90.40 s
gradients_fft:          579 calls, 88.01 s

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

# Date 2008-01-16 Time 00:47:25 PST -0800 (1200473245.63 s)
Start R-work = 0.5179, R-free = 0.5232 (no bulk solvent and anisotropic scale)
Final R-work = 0.1895, R-free = 0.2574 (no bulk solvent and anisotropic scale)

Start R-work = 0.5098, R-free = 0.5131
Final R-work = 0.1760, R-free = 0.2432