# Date 2008-01-16 Time 03:01:53 PST -0800 (1200481313.76 s)
#phil __OFF__

Command line arguments: "../1071.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 12426
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1071

-------------------------------------------------------------------------------
  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: (71.3037, 47.8686, 85.9581, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.27, per 1000 atoms: 1.16


================================== 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: (71.3037, 47.8686, 85.9581, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1358 1.99131
Completeness in resolution range: 0.94578
Completeness with d_max=infinity: 0.942912

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1358
                             d_min =   1.9913

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: (71.3037, 47.8686, 85.9581, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1358 1.99131
Completeness in resolution range: 0.94578
Completeness with d_max=infinity: 0.942912

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1362 -  4.2612 [2180/2209]  1962   218  10.0%
  bin  2:  4.2612 -  3.3948 [2073/2096]  1867   206   9.9%
  bin  3:  3.3948 -  2.9694 [2064/2086]  1855   209  10.1%
  bin  4:  2.9694 -  2.6996 [2048/2067]  1850   198   9.7%
  bin  5:  2.6996 -  2.5070 [2045/2074]  1833   212  10.4%
  bin  6:  2.5070 -  2.3598 [2011/2052]  1815   196   9.7%
  bin  7:  2.3598 -  2.2420 [1998/2033]  1796   202  10.1%
  bin  8:  2.2420 -  2.1447 [1999/2038]  1801   198   9.9%
  bin  9:  2.1447 -  2.0623 [1998/2029]  1793   205  10.3%
  bin 10:  2.0623 -  1.9913 [1173/2028]  1058   115   9.8%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1071/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.45 -     2.14: 8
        2.14 -     2.83: 924
        2.83 -     3.52: 4357
        3.52 -     4.21: 9157
        4.21 -     4.90: 13473
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.451 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.712 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.830 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 277 " - " O   HOH Z 343 "  1.982 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 27914 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_1071/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1071/model_refine_001.geo

CPU time processing inputs: 9.18


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.30375 47.8686 85.95805 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: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4852   r_free= 0.4668   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:   0.77 A                  |
| x-ray target function (ml) for work reflections: 6.287883                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1362 -  4.7529 0.99   1411  155 0.3997 0.3932      6.6016      6.5831|
|  2:  4.7529 -  3.7920 0.99   1360  150 0.4028 0.4346       6.815      6.8497|
|  3:  3.7920 -  3.3185 0.99   1332  155 0.4527 0.3869      6.6907      6.6301|
|  4:  3.3185 -  3.0177 0.99   1329  146 0.4805 0.4309      6.5359      6.4874|
|  5:  3.0177 -  2.8028 0.99   1310  145 0.5164 0.5087      6.3847       6.391|
|  6:  2.8028 -  2.6385 0.98   1302  145 0.5145 0.4823      6.2818      6.1714|
|  7:  2.6385 -  2.5070 0.99   1323  147 0.5078 0.4682      6.2509      6.2059|
|  8:  2.5070 -  2.3983 0.99   1290  144 0.5209 0.5165      6.1572      6.1926|
|  9:  2.3983 -  2.3063 0.98   1299  143 0.5393 0.5435      6.1378      6.1175|
| 10:  2.3063 -  2.2270 0.98   1278  139 0.5180 0.5039       6.099      6.1328|
| 11:  2.2270 -  2.1575 0.98   1280  144 0.5262 0.5050      6.0395      6.0426|
| 12:  2.1575 -  2.0960 0.99   1278  140 0.5299 0.5349      5.9752      5.9995|
| 13:  2.0960 -  2.0410 0.97   1294  144 0.5420 0.4927      5.8783      5.8362|
| 14:  2.0410 -  1.9913 0.42    544   62 0.5537 0.5282        5.84        5.74|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1362 -  4.7529  1411   155  0.68  35.68   0.79     0.71      76171.25|
|  2:  4.7529 -  3.7920  1360   150  0.70  35.41   0.87     0.74     105285.92|
|  3:  3.7920 -  3.3185  1332   155  0.60  43.92   0.81     0.70     112262.82|
|  4:  3.3185 -  3.0177  1329   146  0.51  51.05   0.78     0.60      98941.21|
|  5:  3.0177 -  2.8028  1310   145  0.43  57.40   0.72     0.51      81930.18|
|  6:  2.8028 -  2.6385  1302   145  0.42  58.52   0.73     0.48      67754.22|
|  7:  2.6385 -  2.5070  1323   147  0.43  57.86   0.73     0.47      60154.67|
|  8:  2.5070 -  2.3983  1290   144  0.37  62.59   0.71     0.43      58210.46|
|  9:  2.3983 -  2.3063  1299   143  0.30  67.33   0.70     0.36      57812.94|
| 10:  2.3063 -  2.2270  1278   139  0.29  68.62   0.75     0.34      54999.88|
| 11:  2.2270 -  2.1575  1280   144  0.30  67.71   0.74     0.36      48751.31|
| 12:  2.1575 -  2.0960  1278   140  0.32  66.44   0.74     0.39      43705.69|
| 13:  2.0960 -  2.0410  1294   144  0.29  68.24   0.70     0.36      37767.06|
| 14:  2.0410 -  1.9913   544    62  0.25  71.27   0.72     0.29      32680.34|
|alpha:            min =        0.29 max =            0.74 mean =         0.49|
|beta:             min =    32680.34 max =       112262.82 mean =     68758.32|
|figures of merit: min =        0.00 max =            1.00 mean =         0.43|
|phase err.(work): min =        0.00 max =           89.98 mean =        57.14|
|phase err.(test): min =        0.00 max =           89.94 mean =        57.15|
|-----------------------------------------------------------------------------|

============================== 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 = 14.911781             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 80.679   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.277353              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.543   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        3 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       24 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      165 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      676 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1492 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2580 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3854 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5011 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6486 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7611 |
|-----------------------------------------------------------------------------|
|-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 |       54.365 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  1.196 |       1.804 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    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 = 12.255)------------------------------------------|
|    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: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4901   r_free= 0.4758   ksol= 0.00   Bsol= 0.00   scale= 0.752    |
|                                                                             |
| 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:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.288988                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4776   r_free= 0.4589   ksol= 0.30   Bsol= 20.00   scale= 0.970   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.29,11.29,6.79,0.00,0.00,0.00); trace/3= 8.45                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.78 A                  |
| x-ray target function (ml) for work reflections: 6.283289                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.582906             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 82.278   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.125426              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.754   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4776      final r-factor (work) = 0.4014          |
| start r-factor (free) = 0.4589      final r-factor (free) = 0.4174          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 97.0576 = 13.58 * 0.50 * 6.2862 + 1.00 * 54.3652                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.2705 = 13.58 * 0.50 * 6.2022 + 1.00 * 0.1489                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4014      final r-factor (work) = 0.3582          |
| start r-factor (free) = 0.4174      final r-factor (free) = 0.3965          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.9948 = 1.13 * 1.00 * 6.2022 + 1.00 * 0.0148                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.9149 = 1.13 * 1.00 * 6.1291 + 1.00 * 0.0171                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.05  13.35    None  None   None       |
|    all(noH): 2823   0      0.00    109.05  13.35    None  None   None       |
|    Sol.    : 438    0      0.00    109.05  26.13    None  None   None       |
|    Mac.    : 2385   0      0.00    75.06   11.00    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:     0.000 -  10.905: 1531   |   5:    54.524 -  65.429:   20        |
|      1:    10.905 -  21.810:  761   |   6:    65.429 -  76.334:   11        |
|      2:    21.810 -  32.714:  294   |   7:    76.334 -  87.238:    3        |
|      3:    32.714 -  43.619:  131   |   8:    87.238 -  98.143:    1        |
|      4:    43.619 -  54.524:   70   |   9:    98.143 - 109.048:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3582 r_free = 0.3965             target_work(ml) = 6.111         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3576 r_free = 0.3967             target_work(ml) = 6.110         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3576   r_free= 0.3967   ksol= 0.30   Bsol= 20.00   scale= 1.074   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.29,11.29,6.79,0.00,0.00,0.00); trace/3= 8.45                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.109861                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3555   r_free= 0.3921   ksol= 0.31   Bsol= 50.00   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.97,7.14,4.15,0.00,0.00,0.00); trace/3= 5.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.111596                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.996379              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.070  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.558958              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 125.321  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3555      final r-factor (work) = 0.2906          |
| start r-factor (free) = 0.3921      final r-factor (free) = 0.3509          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.5140 = 6.00 * 0.50 * 6.1255 + 1.00 * 0.1485                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.1157 = 6.00 * 0.50 * 6.0145 + 1.00 * 0.0832                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2906      final r-factor (work) = 0.2769          |
| start r-factor (free) = 0.3509      final r-factor (free) = 0.3395          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3805 = 0.56 * 1.00 * 6.0145 + 1.00 * 0.0187                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3486 = 0.56 * 1.00 * 5.9424 + 1.00 * 0.0270                               |
|-----------------------------------------------------------------------------|
| number of iterations = 14      |    number of function evaluations = 17     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    108.99  13.31    None  None   None       |
|    all(noH): 2823   0      0.00    108.99  13.31    None  None   None       |
|    Sol.    : 438    0      0.00    108.99  29.50    None  None   None       |
|    Mac.    : 2385   0      0.00    90.39   10.33    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.900: 1603   |   5:    54.497 -  65.397:   24        |
|      1:    10.900 -  21.799:  688   |   6:    65.397 -  76.296:    7        |
|      2:    21.799 -  32.698:  302   |   7:    76.296 -  87.195:    2        |
|      3:    32.698 -  43.598:  133   |   8:    87.195 -  98.095:    2        |
|      4:    43.598 -  54.497:   61   |   9:    98.095 - 108.994:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2769 r_free = 0.3395             target_work(ml) = 5.930         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2767 r_free = 0.3390             target_work(ml) = 5.929         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2767   r_free= 0.3390   ksol= 0.31   Bsol= 50.00   scale= 1.029   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.97,7.14,4.15,0.00,0.00,0.00); trace/3= 5.09                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.928599                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2763   r_free= 0.3379   ksol= 0.31   Bsol= 50.00   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.87,5.08,3.18,0.00,0.00,0.00); trace/3= 3.71                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.929265                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.028684              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.043  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.658543              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 98.381   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2763      final r-factor (work) = 0.1979          |
| start r-factor (free) = 0.3379      final r-factor (free) = 0.2504          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.9057 = 9.03 * 0.50 * 5.9416 + 1.00 * 0.0832                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.2962 = 9.03 * 0.50 * 5.8020 + 1.00 * 0.1039                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1979      final r-factor (work) = 0.1717          |
| start r-factor (free) = 0.2504      final r-factor (free) = 0.2214          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8371 = 0.66 * 1.00 * 5.8020 + 1.00 * 0.0163                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.6762 = 0.66 * 1.00 * 5.5615 + 1.00 * 0.0137                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.61   13.99    None  None   None       |
|    all(noH): 2823   0      0.00    97.61   13.99    None  None   None       |
|    Sol.    : 438    0      0.95    97.61   38.00    None  None   None       |
|    Mac.    : 2385   0      0.00    88.87   9.59     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 -   9.761: 1618   |   5:    48.806 -  58.568:   85        |
|      1:     9.761 -  19.523:  625   |   6:    58.568 -  68.329:   48        |
|      2:    19.523 -  29.284:  180   |   7:    68.329 -  78.090:   11        |
|      3:    29.284 -  39.045:  143   |   8:    78.090 -  87.851:   11        |
|      4:    39.045 -  48.806:   98   |   9:    87.851 -  97.613:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1717 r_free = 0.2214             target_work(ml) = 5.508         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1714 r_free = 0.2215             target_work(ml) = 5.508         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1714   r_free= 0.2215   ksol= 0.31   Bsol= 50.00   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.87,5.08,3.18,0.00,0.00,0.00); trace/3= 3.71                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.507605                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1702   r_free= 0.2209   ksol= 0.32   Bsol= 58.65   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.90,3.14,2.52,0.00,0.00,0.00); trace/3= 2.52                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.505628                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.033654              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.228  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.184088              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 141.613  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1702      final r-factor (work) = 0.1420          |
| start r-factor (free) = 0.2209      final r-factor (free) = 0.1881          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.5457 = 3.03 * 0.50 * 5.5654 + 1.00 * 0.1039                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.3076 = 3.03 * 0.50 * 5.4312 + 1.00 * 0.0695                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1420      final r-factor (work) = 0.1393          |
| start r-factor (free) = 0.1881      final r-factor (free) = 0.1852          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0135 = 0.18 * 1.00 * 5.4312 + 1.00 * 0.0137                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0398 = 0.18 * 1.00 * 5.3372 + 1.00 * 0.0573                               |
|-----------------------------------------------------------------------------|
| number of iterations = 4       |    number of function evaluations = 9      |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.01   14.03    None  None   None       |
|    all(noH): 2823   0      0.00    97.01   14.03    None  None   None       |
|    Sol.    : 438    0      1.43    97.01   37.88    None  None   None       |
|    Mac.    : 2385   0      0.00    88.41   9.65     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 -   9.701: 1624   |   5:    48.503 -  58.203:   87        |
|      1:     9.701 -  19.401:  628   |   6:    58.203 -  67.904:   48        |
|      2:    19.401 -  29.102:  175   |   7:    67.904 -  77.605:   10        |
|      3:    29.102 -  38.802:  139   |   8:    77.605 -  87.305:   11        |
|      4:    38.802 -  48.503:   97   |   9:    87.305 -  97.006:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1393 r_free = 0.1852             target_work(ml) = 5.326         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1392 r_free = 0.1852             target_work(ml) = 5.326         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1392   r_free= 0.1852   ksol= 0.32   Bsol= 58.65   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.90,3.14,2.52,0.00,0.00,0.00); trace/3= 2.52                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.325545                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1395   r_free= 0.1854   ksol= 0.32   Bsol= 59.52   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.44,2.33,2.30,0.00,0.00,0.00); trace/3= 2.02                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.326901                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.193186              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 126.469  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.482639              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.568   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1395      final r-factor (work) = 0.1261          |
| start r-factor (free) = 0.1854      final r-factor (free) = 0.1730          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.5917 = 3.19 * 0.50 * 5.3378 + 1.00 * 0.0695                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.5187 = 3.19 * 0.50 * 5.2843 + 1.00 * 0.0818                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1261      final r-factor (work) = 0.1205          |
| start r-factor (free) = 0.1730      final r-factor (free) = 0.1709          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.8518 = 1.48 * 1.00 * 5.2843 + 1.00 * 0.0170                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.8041 = 1.48 * 1.00 * 5.2290 + 1.00 * 0.0514                               |
|-----------------------------------------------------------------------------|
| number of iterations = 22      |    number of function evaluations = 23     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.29  14.17    None  None   None       |
|    all(noH): 2823   0      0.00    111.29  14.17    None  None   None       |
|    Sol.    : 438    0      1.47    93.48   39.48    None  None   None       |
|    Mac.    : 2385   0      0.00    111.29  9.52     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.129: 1815   |   5:    55.644 -  66.773:   66        |
|      1:    11.129 -  22.258:  513   |   6:    66.773 -  77.902:   24        |
|      2:    22.258 -  33.386:  157   |   7:    77.902 -  89.030:   10        |
|      3:    33.386 -  44.515:  118   |   8:    89.030 - 100.159:    6        |
|      4:    44.515 -  55.644:  113   |   9:   100.159 - 111.288:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1205 r_free = 0.1709             target_work(ml) = 5.224         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1201 r_free = 0.1706             target_work(ml) = 5.221         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1201   r_free= 0.1706   ksol= 0.32   Bsol= 59.52   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.44,2.33,2.30,0.00,0.00,0.00); trace/3= 2.02                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.221362                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1362 -  4.7529 0.99   1411  155 0.0985 0.1306      5.3965      5.5426|
|  2:  4.7529 -  3.7920 0.99   1360  150 0.0874 0.1120      5.4541      5.6625|
|  3:  3.7920 -  3.3185 0.99   1332  155 0.1108 0.1652       5.518      5.9091|
|  4:  3.3185 -  3.0177 0.99   1329  146 0.1294 0.1714      5.5199      5.7186|
|  5:  3.0177 -  2.8028 0.99   1310  145 0.1454 0.1903      5.4221      5.5993|
|  6:  2.8028 -  2.6385 0.98   1302  145 0.1367 0.2159      5.3154      5.5596|
|  7:  2.6385 -  2.5070 0.99   1323  147 0.1375 0.1847      5.2426      5.4813|
|  8:  2.5070 -  2.3983 0.99   1290  144 0.1284 0.1768      5.1319      5.3379|
|  9:  2.3983 -  2.3063 0.98   1299  143 0.1276 0.1931      5.0993      5.3562|
| 10:  2.3063 -  2.2270 0.98   1278  139 0.1268 0.1986      5.0638      5.3496|
| 11:  2.2270 -  2.1575 0.98   1280  144 0.1276 0.1871      5.0383      5.3388|
| 12:  2.1575 -  2.0960 0.99   1278  140 0.1187 0.1845      4.9445      5.1838|
| 13:  2.0960 -  2.0410 0.97   1294  144 0.1283 0.1845      4.8692      5.1133|
| 14:  2.0410 -  1.9913 0.42    544   62 0.1197 0.2023       4.762      5.0206|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1362 -  4.7529  1411   155  0.94   9.47   0.97     0.95       7865.73|
|  2:  4.7529 -  3.7920  1360   150  0.95   8.51   1.01     0.99       9530.69|
|  3:  3.7920 -  3.3185  1332   155  0.92  12.46   1.02     1.02      11675.68|
|  4:  3.3185 -  3.0177  1329   146  0.91  15.41   1.00     0.97      12171.96|
|  5:  3.0177 -  2.8028  1310   145  0.88  18.33   1.00     0.98      10447.62|
|  6:  2.8028 -  2.6385  1302   145  0.88  18.01   0.99     0.97       8882.04|
|  7:  2.6385 -  2.5070  1323   147  0.89  16.89   0.99     0.96       7137.19|
|  8:  2.5070 -  2.3983  1290   144  0.89  17.00   0.99     0.96       6183.81|
|  9:  2.3983 -  2.3063  1299   143  0.89  17.09   1.00     0.96       5695.48|
| 10:  2.3063 -  2.2270  1278   139  0.89  17.59   0.99     0.95       5446.83|
| 11:  2.2270 -  2.1575  1280   144  0.88  18.46   0.99     0.94       5309.92|
| 12:  2.1575 -  2.0960  1278   140  0.90  16.69   0.99     0.97       4600.64|
| 13:  2.0960 -  2.0410  1294   144  0.88  18.58   1.00     0.99       3991.13|
| 14:  2.0410 -  1.9913   544    62  0.89  17.13   0.98     0.93       3119.60|
|alpha:            min =        0.93 max =            1.02 mean =         0.97|
|beta:             min =     3119.60 max =        12171.96 mean =      7507.47|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.95 mean =        15.70|
|phase err.(test): min =        0.00 max =           89.44 mean =        15.00|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1201   r_free= 0.1706   ksol= 0.32   Bsol= 63.34   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.52,0.20,0.32,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.221210                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.14 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1201   r_free= 0.1706   ksol= 0.32   Bsol= 63.34   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.52,0.20,0.32,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.221210                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1362 -  4.7529 0.99   1411  155 0.0986 0.1305      5.3958      5.5426|
|  2:  4.7529 -  3.7920 0.99   1360  150 0.0876 0.1123      5.4556      5.6655|
|  3:  3.7920 -  3.3185 0.99   1332  155 0.1109 0.1653      5.5194        5.91|
|  4:  3.3185 -  3.0177 0.99   1329  146 0.1294 0.1714      5.5198      5.7182|
|  5:  3.0177 -  2.8028 0.99   1310  145 0.1453 0.1901      5.4212      5.5986|
|  6:  2.8028 -  2.6385 0.98   1302  145 0.1366 0.2154      5.3146      5.5583|
|  7:  2.6385 -  2.5070 0.99   1323  147 0.1375 0.1848      5.2421      5.4812|
|  8:  2.5070 -  2.3983 0.99   1290  144 0.1284 0.1765      5.1316       5.337|
|  9:  2.3983 -  2.3063 0.98   1299  143 0.1274 0.1934       5.099      5.3562|
| 10:  2.3063 -  2.2270 0.98   1278  139 0.1267 0.1987      5.0636      5.3499|
| 11:  2.2270 -  2.1575 0.98   1280  144 0.1276 0.1868      5.0378       5.338|
| 12:  2.1575 -  2.0960 0.99   1278  140 0.1186 0.1847      4.9444      5.1848|
| 13:  2.0960 -  2.0410 0.97   1294  144 0.1284 0.1846      4.8692      5.1134|
| 14:  2.0410 -  1.9913 0.42    544   62 0.1196 0.2017      4.7611      5.0184|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1362 -  4.7529  1411   155  0.94   9.46   0.97     0.95       7856.83|
|  2:  4.7529 -  3.7920  1360   150  0.95   8.53   1.00     0.99       9555.66|
|  3:  3.7920 -  3.3185  1332   155  0.92  12.50   1.02     1.02      11724.21|
|  4:  3.3185 -  3.0177  1329   146  0.91  15.41   1.00     0.97      12167.62|
|  5:  3.0177 -  2.8028  1310   145  0.88  18.30   1.00     0.97      10426.33|
|  6:  2.8028 -  2.6385  1302   145  0.88  17.98   0.99     0.97       8862.03|
|  7:  2.6385 -  2.5070  1323   147  0.89  16.88   0.99     0.95       7132.79|
|  8:  2.5070 -  2.3983  1290   144  0.89  17.00   0.99     0.96       6183.53|
|  9:  2.3983 -  2.3063  1299   143  0.89  17.09   0.99     0.95       5697.07|
| 10:  2.3063 -  2.2270  1278   139  0.89  17.59   0.99     0.95       5444.90|
| 11:  2.2270 -  2.1575  1280   144  0.88  18.45   0.99     0.94       5306.34|
| 12:  2.1575 -  2.0960  1278   140  0.90  16.69   0.99     0.96       4602.67|
| 13:  2.0960 -  2.0410  1294   144  0.88  18.57   0.99     0.98       3987.15|
| 14:  2.0410 -  1.9913   544    62  0.89  17.11   0.97     0.93       3110.39|
|alpha:            min =        0.93 max =            1.02 mean =         0.96|
|beta:             min =     3110.39 max =        12167.62 mean =      7507.90|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.94 mean =        15.69|
|phase err.(test): min =        0.00 max =           89.49 mean =        15.00|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.255)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.94    113.22  16.11    None  None   None       |
|    all(noH): 2823   0      1.94    113.22  16.11    None  None   None       |
|    Sol.    : 438    0      3.41    95.42   41.42    None  None   None       |
|    Mac.    : 2385   0      1.94    113.22  11.46    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:     1.937 -  13.065: 1815   |   5:    57.581 -  68.709:   66        |
|      1:    13.065 -  24.194:  513   |   6:    68.709 -  79.838:   24        |
|      2:    24.194 -  35.323:  157   |   7:    79.838 -  90.967:   10        |
|      3:    35.323 -  46.452:  118   |   8:    90.967 - 102.096:    6        |
|      4:    46.452 -  57.581:  113   |   9:   102.096 - 113.225:    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)= 352         
Filter by distance & map next to the model:
   mapped sites are within: 0.379 - 4.378
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 347 from: 352
   mapped sites are within: 0.718 - 4.378

peak=    6.812 closest distance to " CG  LEU A   5 " =    1.177
peak=    6.778 closest distance to " O   HOH Z 120 " =    1.136
peak=    6.754 closest distance to " CG2 VAL A 296 " =    1.144
peak=    5.789 closest distance to " O   HOH Z 111 " =    2.153
peak=    5.469 closest distance to " O   HOH Z 210 " =    1.221
peak=    5.362 closest distance to " CB  VAL A 230 " =    1.222
peak=    5.357 closest distance to " CG  LEU A 228 " =    1.182
peak=    5.228 closest distance to " CD1AILE A 234 " =    1.105
peak=    5.131 closest distance to " CG1 VAL A 230 " =    1.171
peak=    5.039 closest distance to " CB  SER A  63 " =    1.270
peak=    5.033 closest distance to " CA  TYR A  30 " =    0.992
peak=    4.937 closest distance to " CB  GLN A 223 " =    1.412
peak=    4.899 closest distance to " O   HOH Z 247 " =    1.582
peak=    4.858 closest distance to " O   HOH Z 184 " =    1.658
peak=    4.778 closest distance to " CG  PRO A  54 " =    1.161
peak=    4.755 closest distance to " O   HOH Z 433 " =    1.803
peak=    4.607 closest distance to " CG2 VAL A 230 " =    1.164
peak=    4.533 closest distance to " O   HOH Z  44 " =    2.328
peak=    4.519 closest distance to " CG  PRO A 213 " =    1.205
peak=    4.489 closest distance to " CG2 THR A 221 " =    1.153
peak=    4.436 closest distance to " CB  VAL A 296 " =    1.042
peak=    4.432 closest distance to " O   HOH Z 102 " =    1.448
peak=    4.375 closest distance to " O   HOH Z  67 " =    1.978
peak=    4.344 closest distance to " CG  ARG A  66 " =    2.872
peak=    4.318 closest distance to " CG1 ILE A  33 " =    1.252
peak=    4.280 closest distance to " O  BHOH Z 338 " =    1.089
peak=    4.263 closest distance to " O   HOH Z 402 " =    1.702
peak=    4.245 closest distance to " O   HOH Z 425 " =    1.475
peak=    4.243 closest distance to " O   HOH Z  20 " =    2.001
peak=    4.231 closest distance to " O   HOH Z 134 " =    2.090
peak=    4.220 closest distance to " O   HOH Z 234 " =    3.656
peak=    4.198 closest distance to " CG  PRO A 198 " =    1.303
peak=    4.196 closest distance to " O   HOH Z 412 " =    3.442
peak=    4.185 closest distance to " CB  ALA A 100 " =    1.479
peak=    4.173 closest distance to " O   HOH Z 232 " =    2.286
peak=    4.173 closest distance to " CG  PRO A 280 " =    0.853
peak=    4.172 closest distance to " CB  GLN A 183 " =    1.266
peak=    4.164 closest distance to " O   HOH Z  47 " =    1.471
peak=    4.160 closest distance to " O   HOH Z  43 " =    1.740
peak=    4.160 closest distance to " O   SER A  87 " =    2.333
peak=    4.135 closest distance to " O   HOH Z  48 " =    1.887
peak=    4.135 closest distance to " O   HOH Z  97 " =    2.078
peak=    4.134 closest distance to " O   HOH Z 400 " =    0.886
peak=    4.129 closest distance to " CD  ARG A 269 " =    0.888
peak=    4.125 closest distance to " O   HOH Z  49 " =    1.111
peak=    4.121 closest distance to " O   HOH Z 163 " =    1.695
peak=    4.121 closest distance to " O   HOH Z 126 " =    1.634
peak=    4.115 closest distance to " NE2 GLN A  11 " =    1.080
peak=    4.109 closest distance to " CB  PRO A  54 " =    0.825
peak=    4.108 closest distance to " O   HOH Z  78 " =    1.852
peak=    4.077 closest distance to " C   SER A  32 " =    1.057
peak=    4.075 closest distance to " CB  SER A 141 " =    1.080
peak=    4.066 closest distance to " O   HOH Z 403 " =    1.766
peak=    4.065 closest distance to " CB  ASN A 148 " =    1.281
peak=    4.054 closest distance to " CG  ARG A 138 " =    1.243
peak=    4.005 closest distance to " O   HOH Z 298 " =    1.928
peak=    3.993 closest distance to " O   HOH Z 133 " =    2.130
peak=    3.989 closest distance to " O   HOH Z 431 " =    1.294
peak=    3.967 closest distance to " O   GLY A  23 " =    2.433
peak=    3.964 closest distance to " O   HOH Z  88 " =    3.083
peak=    3.962 closest distance to " O   HOH Z 245 " =    1.390
peak=    3.960 closest distance to " CD BLYS A 290 " =    1.082
peak=    3.958 closest distance to " O   PRO A 198 " =    1.543
peak=    3.955 closest distance to " O   HOH Z 423 " =    1.721
peak=    3.950 closest distance to " CB  TRP A 179 " =    1.382
peak=    3.915 closest distance to " O   HOH Z 196 " =    1.484
peak=    3.911 closest distance to " O   HOH Z  54 " =    2.160
peak=    3.898 closest distance to " O   HOH Z  63 " =    1.916
peak=    3.888 closest distance to " O   HOH Z  80 " =    1.988
peak=    3.882 closest distance to " O   ALA A 165 " =    1.321
peak=    3.873 closest distance to " CA  ALA A  51 " =    1.135
peak=    3.872 closest distance to " CG2BVAL A  41 " =    1.222
peak=    3.870 closest distance to " CA  GLY A  80 " =    1.169
peak=    3.867 closest distance to " CD2 LEU A 228 " =    1.188
peak=    3.865 closest distance to " O   HOH Z  15 " =    2.166
peak=    3.861 closest distance to " O   HOH Z  21 " =    1.668
peak=    3.845 closest distance to " CB  SER A   3 " =    1.381
peak=    3.843 closest distance to " CB  GLU A 128 " =    1.207
peak=    3.830 closest distance to " O   HOH Z 146 " =    1.423
peak=    3.830 closest distance to " O   HOH Z  40 " =    1.838
peak=    3.813 closest distance to " CA  GLY A 267 " =    0.907
peak=    3.813 closest distance to " CD1 LEU A 300 " =    1.216
peak=    3.808 closest distance to " O   HOH Z 227 " =    1.707
peak=    3.802 closest distance to " O   HOH Z 386 " =    2.202
peak=    3.802 closest distance to " CD  ARG A 159 " =    0.804
peak=    3.788 closest distance to " CD  ARG A  66 " =    2.802
peak=    3.779 closest distance to " O   HOH Z 418 " =    1.438
peak=    3.772 closest distance to " O   HOH Z 332 " =    1.629
peak=    3.770 closest distance to " NH2 ARG A 156 " =    1.195
peak=    3.768 closest distance to " O   HOH Z 316 " =    3.012
peak=    3.755 closest distance to " O   HOH Z 303 " =    2.210
peak=    3.747 closest distance to " O   HOH Z 174 " =    1.957
peak=    3.747 closest distance to " CG1 VAL A 153 " =    1.048
peak=    3.746 closest distance to " O   HOH Z  61 " =    1.506
peak=    3.740 closest distance to " CA  ALA A  21 " =    1.298
peak=    3.732 closest distance to " O   HOH Z 154 " =    1.333
peak=    3.731 closest distance to " OD1 ASN A  69 " =    2.508
peak=    3.728 closest distance to " CZ  PHE A 218 " =    1.180
peak=    3.725 closest distance to " CA  ARG A 195 " =    1.201
peak=    3.711 closest distance to " O   ASP A 124 " =    1.306
peak=    3.710 closest distance to " O   HOH Z 112 " =    1.552
peak=    3.707 closest distance to " NZ  LYS A 117 " =    3.129
peak=    3.703 closest distance to " CB  GLU A 152 " =    1.127
peak=    3.702 closest distance to " C   ILE A 106 " =    1.913
peak=    3.699 closest distance to " O   HOH Z 128 " =    1.668
peak=    3.697 closest distance to " CA  ALA A 295 " =    1.084
peak=    3.697 closest distance to " CD  LYS A 166 " =    1.440
peak=    3.697 closest distance to " O   HOH Z 271 " =    2.492
peak=    3.693 closest distance to " O   HOH Z  20 " =    1.910
peak=    3.692 closest distance to " CA  ALA A 160 " =    0.909
peak=    3.690 closest distance to " O   HOH Z 133 " =    1.804
peak=    3.690 closest distance to " O   HOH Z  57 " =    1.648
peak=    3.690 closest distance to " CB  MET A  40 " =    0.811
peak=    3.686 closest distance to " OE1 GLN A  11 " =    1.912
peak=    3.676 closest distance to " O   HOH Z 272 " =    1.968
peak=    3.670 closest distance to " O   HOH Z 420 " =    2.330
peak=    3.669 closest distance to " CB  GLU A 277 " =    3.827
peak=    3.653 closest distance to " O   HOH Z   4 " =    1.769
peak=    3.651 closest distance to " O   HOH Z 359 " =    1.433
peak=    3.647 closest distance to " NH1AARG A 145 " =    1.032
peak=    3.646 closest distance to " O   HOH Z 369 " =    2.373
peak=    3.643 closest distance to " O   HOH Z 346 " =    1.664
peak=    3.636 closest distance to " CA  MET A  40 " =    1.123
peak=    3.633 closest distance to " CB  ASP A 124 " =    0.758
peak=    3.629 closest distance to " CB  TYR A 169 " =    0.904
peak=    3.619 closest distance to " O   HOH Z 236 " =    1.846
peak=    3.618 closest distance to " CB  ALA A   9 " =    1.554
peak=    3.618 closest distance to " CG  MET A 185 " =    1.264
peak=    3.615 closest distance to " O   HOH Z 357 " =    2.190
peak=    3.612 closest distance to " CG BARG A 275 " =    1.531
peak=    3.608 closest distance to " O   ALA A 158 " =    1.296
peak=    3.605 closest distance to " CG2 ILE A 234 " =    1.002
peak=    3.604 closest distance to " CB  ARG A 190 " =    1.765
peak=    3.602 closest distance to " O   GLN A 278 " =    1.290
peak=    3.599 closest distance to " N   SER A 164 " =    1.074
peak=    3.583 closest distance to " O   HOH Z 368 " =    3.423
peak=    3.582 closest distance to " OG1 THR A 294 " =    2.376
peak=    3.575 closest distance to " O   HOH Z 185 " =    1.848
peak=    3.574 closest distance to " O   HOH Z 280 " =    2.815
peak=    3.573 closest distance to " O   HOH Z  30 " =    1.272
peak=    3.571 closest distance to " O   HOH Z 131 " =    2.470
peak=    3.570 closest distance to " CB  LEU A 228 " =    1.290
peak=    3.555 closest distance to " CB  TYR A  30 " =    1.066
peak=    3.554 closest distance to " O   HOH Z 403 " =    1.438
peak=    3.552 closest distance to " O   HOH Z 214 " =    2.391
peak=    3.552 closest distance to " O   HOH Z 193 " =    1.819
peak=    3.551 closest distance to " CB  ALA A 137 " =    1.219
peak=    3.551 closest distance to " O   HOH Z 377 " =    1.277
peak=    3.547 closest distance to " C   VAL A 265 " =    1.197
peak=    3.545 closest distance to " CB  TRP A 266 " =    0.973
peak=    3.544 closest distance to " O   HOH Z 422 " =    2.551
peak=    3.543 closest distance to " O   HOH Z  54 " =    1.463
peak=    3.542 closest distance to " CZ  PHE A 192 " =    0.984
peak=    3.539 closest distance to " CB  ALA A  71 " =    1.349
peak=    3.538 closest distance to " CB  ARG A 275 " =    0.869
peak=    3.535 closest distance to " CA  ASP A 191 " =    0.831
peak=    3.527 closest distance to " N   TYR A  15 " =    0.828
peak=    3.521 closest distance to " CB  ASN A 187 " =    1.042
peak=    3.518 closest distance to " CA  ALA A 291 " =    0.959
peak=    3.517 closest distance to " OE1 GLU A   2 " =    2.050
peak=    3.512 closest distance to " CB  ASP A 140 " =    0.919
peak=    3.505 closest distance to " O   HOH Z 174 " =    1.319
peak=    3.504 closest distance to " CD  ARG A 195 " =    0.986
peak=    3.500 closest distance to " O   HOH Z 427 " =    3.007
peak=    3.500 closest distance to " O   HOH Z 104 " =    2.807
peak=    3.499 closest distance to " CG AARG A 275 " =    1.197
peak=    3.484 closest distance to " CG  GLN A  77 " =    0.718
peak=    3.484 closest distance to " O   HOH Z 327 " =    2.718
peak=    3.482 closest distance to " O   HOH Z 214 " =    1.388
peak=    3.479 closest distance to " O   HOH Z 123 " =    2.155
peak=    3.477 closest distance to " O   HOH Z 437 " =    2.228
peak=    3.476 closest distance to " CG  PRO A 243 " =    1.166
peak=    3.473 closest distance to " O   HOH Z 393 " =    3.880
peak=    3.471 closest distance to " CG2 VAL A  78 " =    0.985
peak=    3.471 closest distance to " CG2 VAL A 296 " =    1.650
peak=    3.471 closest distance to " O   HOH Z 389 " =    1.983
peak=    3.466 closest distance to " CA  ASP A 140 " =    1.220
peak=    3.462 closest distance to " O   HOH Z 355 " =    1.862
peak=    3.457 closest distance to " CD  PRO A  54 " =    1.112
peak=    3.456 closest distance to " OG BSER A 164 " =    1.965
peak=    3.449 closest distance to " NH1 ARG A  14 " =    1.202
peak=    3.446 closest distance to " O   HOH Z 281 " =    4.378
peak=    3.445 closest distance to " OG  SER A 206 " =    1.189
peak=    3.443 closest distance to " O   HOH Z 130 " =    1.136
peak=    3.441 closest distance to " CD2 LEU A 255 " =    1.470
peak=    3.430 closest distance to " O   HOH Z 419 " =    2.714
peak=    3.429 closest distance to " CA  ILE A 106 " =    0.766
peak=    3.426 closest distance to " O   HOH Z 189 " =    3.003
peak=    3.426 closest distance to " O   HOH Z 261 " =    1.818
peak=    3.424 closest distance to " O   HOH Z 383 " =    2.143
peak=    3.421 closest distance to " OH  TYR A 116 " =    1.255
peak=    3.418 closest distance to " O   HOH Z 404 " =    1.493
peak=    3.414 closest distance to " O   HOH Z 345 " =    3.312
peak=    3.414 closest distance to " CA  ILE A  33 " =    1.632
peak=    3.410 closest distance to " O   HOH Z 126 " =    1.994
peak=    3.409 closest distance to " CB  VAL A 202 " =    1.436
peak=    3.408 closest distance to " CG2 THR A  29 " =    1.533
peak=    3.406 closest distance to " CA  ALA A 100 " =    1.185
peak=    3.406 closest distance to " CB  ARG A 138 " =    0.950
peak=    3.404 closest distance to " O   HOH Z 240 " =    2.293
peak=    3.397 closest distance to " O   HOH Z 325 " =    2.213
peak=    3.394 closest distance to " O   HOH Z 301 " =    1.969
peak=    3.392 closest distance to " O   HOH Z 151 " =    1.955
peak=    3.391 closest distance to " CD1 LEU A   5 " =    1.382
peak=    3.391 closest distance to " O   HOH Z 203 " =    1.848
peak=    3.389 closest distance to " O   HOH Z 125 " =    3.658
peak=    3.389 closest distance to " O   HOH Z 387 " =    2.558
peak=    3.386 closest distance to " CG2 VAL A 197 " =    1.221
peak=    3.385 closest distance to " ND1 HIS A  81 " =    1.683
peak=    3.383 closest distance to " O   HOH Z 132 " =    2.633
peak=    3.376 closest distance to " O   HOH Z 417 " =    3.242
peak=    3.374 closest distance to " O   HOH Z  48 " =    2.061
peak=    3.371 closest distance to " O   HOH Z  32 " =    1.878
peak=    3.368 closest distance to " NH1 ARG A  56 " =    1.068
peak=    3.368 closest distance to " O   HOH Z 114 " =    1.378
peak=    3.358 closest distance to " O   HOH Z 394 " =    2.020
peak=    3.357 closest distance to " CG2 THR A  42 " =    0.895
peak=    3.350 closest distance to " O   HOH Z 244 " =    1.683
peak=    3.349 closest distance to " O  BHOH Z  74 " =    1.506
peak=    3.349 closest distance to " O   HOH Z 124 " =    1.167
peak=    3.348 closest distance to " CD2 TRP A 179 " =    1.350
peak=    3.345 closest distance to " CB  ASN A 285 " =    0.835
peak=    3.342 closest distance to " O   HOH Z 344 " =    3.027
peak=    3.340 closest distance to " O   HOH Z 368 " =    2.145
peak=    3.338 closest distance to " CB  LEU A 261 " =    0.995
peak=    3.336 closest distance to " CA  GLY A 196 " =    1.024
peak=    3.331 closest distance to " NH2 ARG A  79 " =    1.367
peak=    3.328 closest distance to " O   ASN A  74 " =    1.707
peak=    3.328 closest distance to " CB  SER A  62 " =    0.876
peak=    3.327 closest distance to " O   HOH Z 207 " =    2.600
peak=    3.325 closest distance to " CA  SER A  87 " =    0.910
peak=    3.321 closest distance to " CG  MET A 188 " =    0.898
peak=    3.319 closest distance to " OG  SER A  62 " =    3.015
peak=    3.318 closest distance to " O   HOH Z 365 " =    3.134
peak=    3.317 closest distance to " CB  ALA A 256 " =    1.495
peak=    3.313 closest distance to " CA  LEU A 282 " =    1.107
peak=    3.309 closest distance to " O   HOH Z 116 " =    1.773
peak=    3.308 closest distance to " O   HOH Z 128 " =    2.099
peak=    3.308 closest distance to " CD  ARG A 138 " =    0.953
peak=    3.305 closest distance to " CG  GLN A  58 " =    2.669
peak=    3.290 closest distance to " OD1 ASN A 217 " =    1.652
peak=    3.287 closest distance to " CB  GLN A  89 " =    1.100
peak=    3.287 closest distance to " NE1 TRP A 274 " =    0.912
peak=    3.287 closest distance to " OG  SER A 245 " =    1.582
peak=    3.286 closest distance to " CB  SER A  28 " =    1.036
peak=    3.285 closest distance to " CZ  PHE A  38 " =    1.285
peak=    3.281 closest distance to " CE AMET A  47 " =    1.152
peak=    3.281 closest distance to " CD1 LEU A 101 " =    1.180
peak=    3.279 closest distance to " O   HOH Z 109 " =    1.994
peak=    3.278 closest distance to " O   HOH Z 426 " =    1.472
peak=    3.274 closest distance to " CB  PRO A  54 " =    1.261
peak=    3.271 closest distance to " CA  GLU A 152 " =    0.917
peak=    3.269 closest distance to " O   HOH Z 336 " =    1.756
peak=    3.267 closest distance to " O   HOH Z   1 " =    2.228
peak=    3.265 closest distance to " CB  ASN A 142 " =    1.166
peak=    3.264 closest distance to " CA  LYS A 117 " =    1.267
peak=    3.262 closest distance to " O   HOH Z 158 " =    3.049
peak=    3.256 closest distance to " CB  VAL A 265 " =    1.247
peak=    3.253 closest distance to " O   HOH Z 189 " =    2.571
peak=    3.252 closest distance to " CG2 VAL A 257 " =    1.925
peak=    3.251 closest distance to " CD  ARG A  56 " =    1.368
peak=    3.251 closest distance to " O   HOH Z 155 " =    3.059
peak=    3.251 closest distance to " N   LYS A 166 " =    0.970
peak=    3.251 closest distance to " NE  ARG A 138 " =    1.038
peak=    3.249 closest distance to " O   HOH Z 295 " =    1.566
peak=    3.249 closest distance to " OG BSER A 134 " =    2.802
peak=    3.247 closest distance to " O   HOH Z 261 " =    1.514
peak=    3.246 closest distance to " O   GLY A  91 " =    1.181
peak=    3.245 closest distance to " CA  TYR A 116 " =    1.367
peak=    3.245 closest distance to " N   ASN A 127 " =    1.176
peak=    3.243 closest distance to " CB  PRO A 243 " =    1.164
peak=    3.243 closest distance to " CB  ILE A 120 " =    1.481
peak=    3.237 closest distance to " CB  ASN A  39 " =    0.793
peak=    3.237 closest distance to " CB  ASP A 200 " =    1.142
peak=    3.236 closest distance to " CG2 THR A 220 " =    0.817
peak=    3.235 closest distance to " O   HOH Z 423 " =    3.114
peak=    3.234 closest distance to " CB  HIS A 108 " =    0.866
peak=    3.234 closest distance to " NH1 ARG A 269 " =    0.799
peak=    3.225 closest distance to " O   HOH Z 433 " =    2.046
peak=    3.221 closest distance to " O   HOH Z  44 " =    1.684
peak=    3.220 closest distance to " CG  GLU A  37 " =    0.947
peak=    3.220 closest distance to " CB  ALA A 242 " =    1.044
peak=    3.218 closest distance to " CD2 LEU A 297 " =    0.794
peak=    3.218 closest distance to " CA  ASP A 149 " =    1.317
peak=    3.216 closest distance to " O   HOH Z 145 " =    2.512
peak=    3.216 closest distance to " O   HOH Z 371 " =    3.434
peak=    3.214 closest distance to " CB  ARG A  79 " =    1.121
peak=    3.214 closest distance to " O   HOH Z 438 " =    2.228
peak=    3.213 closest distance to " O   HOH Z 176 " =    1.416
peak=    3.212 closest distance to " CB  THR A  52 " =    0.909
peak=    3.210 closest distance to " NH2BARG A 145 " =    2.042
peak=    3.209 closest distance to " NZ  LYS A 166 " =    3.163
peak=    3.207 closest distance to " CZ3 TRP A 266 " =    1.063
peak=    3.202 closest distance to " ND1 HIS A  86 " =    1.593
peak=    3.196 closest distance to " CE3 TRP A  85 " =    1.324
peak=    3.192 closest distance to " O   HOH Z  54 " =    1.121
peak=    3.192 closest distance to " O   HOH Z 141 " =    1.603
peak=    3.191 closest distance to " O   HOH Z 305 " =    3.752
peak=    3.187 closest distance to " CD1 ILE A 199 " =    0.928
peak=    3.186 closest distance to " O   HOH Z 436 " =    2.255
peak=    3.184 closest distance to " CB  ARG A 219 " =    1.606
peak=    3.182 closest distance to " CA  MET A 105 " =    1.188
peak=    3.175 closest distance to " O   HOH Z 368 " =    4.218
peak=    3.173 closest distance to " CG2 ILE A 106 " =    0.925
peak=    3.169 closest distance to " O   HOH Z 162 " =    1.718
peak=    3.168 closest distance to " OD2 ASP A 298 " =    3.784
peak=    3.167 closest distance to " O   HOH Z 395 " =    1.386
peak=    3.165 closest distance to " O   HOH Z 374 " =    2.976
peak=    3.165 closest distance to " OD2 ASP A 286 " =    2.926
peak=    3.164 closest distance to " CG1 VAL A 174 " =    1.351
peak=    3.162 closest distance to " CA  THR A 264 " =    0.831
peak=    3.157 closest distance to " O   HOH Z 353 " =    2.827
peak=    3.155 closest distance to " CB  MET A  47 " =    1.086
peak=    3.150 closest distance to " O   HOH Z 279 " =    2.279
peak=    3.149 closest distance to " CA  ASP A 132 " =    1.120
peak=    3.146 closest distance to " O   HOH Z  94 " =    2.011
peak=    3.145 closest distance to " O   HOH Z 392 " =    1.284
peak=    3.144 closest distance to " CZ3 TRP A  85 " =    0.920
peak=    3.140 closest distance to " NH1BARG A 145 " =    1.205
peak=    3.139 closest distance to " CG1BVAL A  72 " =    1.775
peak=    3.136 closest distance to " CB  TYR A 169 " =    0.868
peak=    3.136 closest distance to " O   HOH Z 368 " =    4.336
peak=    3.131 closest distance to " OG  SER A  22 " =    2.896
peak=    3.131 closest distance to " CA  ASN A 217 " =    1.330
peak=    3.129 closest distance to " O   HOH Z 222 " =    2.879
peak=    3.124 closest distance to " CA  GLU A  46 " =    0.752
peak=    3.123 closest distance to " O   HOH Z 380 " =    1.819
peak=    3.118 closest distance to " O   HOH Z  50 " =    3.595
peak=    3.118 closest distance to " CD1 LEU A  96 " =    0.784
peak=    3.110 closest distance to " CG  LEU A 167 " =    1.156
peak=    3.108 closest distance to " CB  ARG A 259 " =    1.871
peak=    3.107 closest distance to " O   HOH Z  22 " =    2.557
peak=    3.106 closest distance to " O   HOH Z 414 " =    1.703
peak=    3.105 closest distance to " O   HOH Z 329 " =    3.665
peak=    3.104 closest distance to " CB  ALA A 291 " =    1.354
peak=    3.099 closest distance to " O   HOH Z 236 " =    1.669
peak=    3.095 closest distance to " NE2 HIS A 115 " =    1.012
peak=    3.095 closest distance to " O   HOH Z 433 " =    3.879
peak=    3.093 closest distance to " O   HOH Z 419 " =    1.794
peak=    3.091 closest distance to " CD2 TYR A 186 " =    0.987
peak=    3.087 closest distance to " CB  TYR A 247 " =    0.998
peak=    3.076 closest distance to " CA  ASN A 176 " =    1.270
peak=    3.065 closest distance to " O   HOH Z 435 " =    2.793
peak=    3.063 closest distance to " CA  SER A  12 " =    1.598
peak=    3.052 closest distance to " O   HOH Z 343 " =    2.621
peak=    3.052 closest distance to " O   HOH Z 256 " =    2.175
peak=    3.043 closest distance to " CA  LEU A 101 " =    1.542

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 232         
Filter by distance & map next to the model:
   mapped sites are within: 0.801 - 5.411
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 232 from: 232
   mapped sites are within: 0.801 - 5.411

peak=   -4.383 closest distance to " NH2 ARG A  66 " =    1.340
peak=   -4.284 closest distance to " O   HOH Z 166 " =    1.637
peak=   -4.207 closest distance to " CD2 LEU A 237 " =    2.723
peak=   -4.186 closest distance to " O   HOH Z 426 " =    1.924
peak=   -4.171 closest distance to " O   HOH Z 266 " =    5.095
peak=   -4.162 closest distance to " OG  SER A  26 " =    1.394
peak=   -4.133 closest distance to " O   PRO A 163 " =    2.108
peak=   -4.123 closest distance to " O   HOH Z  52 " =    1.957
peak=   -4.101 closest distance to " CB  ALA A 161 " =    2.710
peak=   -4.093 closest distance to " O   HOH Z 103 " =    1.914
peak=   -4.068 closest distance to " O   HOH Z 407 " =    3.409
peak=   -4.060 closest distance to " OXT GLY A 302 " =    2.883
peak=   -4.027 closest distance to " CG  ARG A 269 " =    2.503
peak=   -4.010 closest distance to " CD1 PHE A  59 " =    1.843
peak=   -4.006 closest distance to " CA  ASP A 298 " =    1.022
peak=   -3.989 closest distance to " CE2 TYR A  30 " =    2.701
peak=   -3.963 closest distance to " CA  GLY A 203 " =    2.241
peak=   -3.902 closest distance to " O   HOH Z 351 " =    1.552
peak=   -3.897 closest distance to " O   HOH Z 234 " =    4.236
peak=   -3.896 closest distance to " O   HOH Z 184 " =    1.036
peak=   -3.892 closest distance to " O   HOH Z 155 " =    1.635
peak=   -3.882 closest distance to " O   HOH Z 252 " =    3.820
peak=   -3.870 closest distance to " CD2 LEU A 167 " =    1.763
peak=   -3.859 closest distance to " CB  ALA A 291 " =    2.582
peak=   -3.847 closest distance to " O   HOH Z  71 " =    1.479
peak=   -3.828 closest distance to " CG  ASP A  50 " =    2.246
peak=   -3.809 closest distance to " CG  GLU A   2 " =    1.807
peak=   -3.796 closest distance to " CG  ASP A 231 " =    0.829
peak=   -3.794 closest distance to " OE1 GLN A  58 " =    1.141
peak=   -3.779 closest distance to " O   HOH Z 400 " =    0.987
peak=   -3.775 closest distance to " CD  GLN A 223 " =    1.464
peak=   -3.774 closest distance to " O   HOH Z 283 " =    2.078
peak=   -3.762 closest distance to " CD2 PHE A  59 " =    2.478
peak=   -3.757 closest distance to " O   HOH Z 290 " =    1.161
peak=   -3.746 closest distance to " O   HOH Z  10 " =    1.669
peak=   -3.734 closest distance to " O   VAL A  67 " =    2.694
peak=   -3.722 closest distance to " CD  ARG A 156 " =    1.975
peak=   -3.714 closest distance to " N   ALA A 226 " =    2.174
peak=   -3.710 closest distance to " OG  SER A  97 " =    2.207
peak=   -3.704 closest distance to " OG1 THR A  82 " =    1.626
peak=   -3.700 closest distance to " N   GLN A  58 " =    1.429
peak=   -3.691 closest distance to " CG2 THR A 182 " =    2.388
peak=   -3.675 closest distance to " O   HOH Z 200 " =    1.482
peak=   -3.670 closest distance to " O   HOH Z  49 " =    0.870
peak=   -3.663 closest distance to " OG  SER A  87 " =    1.617
peak=   -3.661 closest distance to " O   HOH Z 165 " =    2.019
peak=   -3.656 closest distance to " O   HOH Z  17 " =    1.314
peak=   -3.652 closest distance to " O   HOH Z 120 " =    1.095
peak=   -3.644 closest distance to " CD2 LEU A 300 " =    2.740
peak=   -3.642 closest distance to " O   VAL A  67 " =    2.815
peak=   -3.636 closest distance to " O   HOH Z 151 " =    1.377
peak=   -3.633 closest distance to " SG  CYS A 254 " =    3.181
peak=   -3.625 closest distance to " O   ALA A   1 " =    1.933
peak=   -3.614 closest distance to " NH2 ARG A  66 " =    1.184
peak=   -3.606 closest distance to " O   HOH Z  60 " =    2.139
peak=   -3.602 closest distance to " O   HOH Z  43 " =    1.575
peak=   -3.598 closest distance to " CH2 TRP A 179 " =    1.166
peak=   -3.587 closest distance to " O   HOH Z  19 " =    2.220
peak=   -3.583 closest distance to " CB  PRO A 243 " =    2.736
peak=   -3.580 closest distance to " CG1 VAL A 112 " =    2.753
peak=   -3.575 closest distance to " O   HOH Z 136 " =    2.420
peak=   -3.568 closest distance to " OD1 ASN A 148 " =    1.533
peak=   -3.565 closest distance to " CD1 LEU A 167 " =    2.217
peak=   -3.558 closest distance to " N   ALA A  43 " =    2.633
peak=   -3.553 closest distance to " O   HOH Z 394 " =    1.519
peak=   -3.545 closest distance to " CD1 LEU A  25 " =    2.488
peak=   -3.544 closest distance to " N   THR A 235 " =    1.306
peak=   -3.540 closest distance to " CG  MET A  93 " =    2.517
peak=   -3.540 closest distance to " CD1 LEU A 228 " =    2.470
peak=   -3.537 closest distance to " CG1 VAL A 230 " =    1.406
peak=   -3.520 closest distance to " CG  TRP A 266 " =    1.884
peak=   -3.520 closest distance to " C   ASN A 285 " =    2.528
peak=   -3.513 closest distance to " O   HOH Z 117 " =    4.670
peak=   -3.511 closest distance to " O   HOH Z 174 " =    1.997
peak=   -3.510 closest distance to " O   HOH Z  15 " =    1.570
peak=   -3.506 closest distance to " O   HOH Z 348 " =    2.324
peak=   -3.506 closest distance to " OE1 GLN A 223 " =    2.417
peak=   -3.505 closest distance to " CG2 ILE A  49 " =    2.744
peak=   -3.497 closest distance to " OG BSER A 134 " =    1.273
peak=   -3.477 closest distance to " O   HOH Z 210 " =    0.857
peak=   -3.477 closest distance to " O   HOH Z 231 " =    1.904
peak=   -3.474 closest distance to " O   HOH Z 126 " =    1.938
peak=   -3.472 closest distance to " O   HOH Z 385 " =    3.917
peak=   -3.472 closest distance to " CG  PRO A 243 " =    1.706
peak=   -3.472 closest distance to " O   HOH Z  38 " =    1.429
peak=   -3.469 closest distance to " CD  ARG A 259 " =    2.546
peak=   -3.463 closest distance to " CB  ALA A 291 " =    2.274
peak=   -3.463 closest distance to " O   HOH Z 350 " =    1.673
peak=   -3.455 closest distance to " O   HOH Z 377 " =    1.011
peak=   -3.452 closest distance to " O   HOH Z 396 " =    1.703
peak=   -3.450 closest distance to " CB  ALA A  43 " =    2.615
peak=   -3.449 closest distance to " O   HOH Z 177 " =    1.561
peak=   -3.448 closest distance to " O   HOH Z 111 " =    1.285
peak=   -3.447 closest distance to " CG2 THR A   4 " =    1.908
peak=   -3.445 closest distance to " OG ASER A 134 " =    1.161
peak=   -3.444 closest distance to " O   HOH Z 377 " =    2.129
peak=   -3.439 closest distance to " CB  CYS A 254 " =    2.343
peak=   -3.434 closest distance to " CB  TRP A  85 " =    2.484
peak=   -3.424 closest distance to " CB  ALA A 100 " =    1.963
peak=   -3.421 closest distance to " CA  TYR A  68 " =    2.887
peak=   -3.416 closest distance to " CA  ASN A 127 " =    0.985
peak=   -3.416 closest distance to " OG  SER A  62 " =    1.628
peak=   -3.414 closest distance to " CD2 TYR A 293 " =    1.834
peak=   -3.412 closest distance to " O   HOH Z  70 " =    2.245
peak=   -3.411 closest distance to " OE1 GLN A  88 " =    0.968
peak=   -3.405 closest distance to " CD  ARG A 139 " =    1.491
peak=   -3.404 closest distance to " O   HOH Z 189 " =    1.875
peak=   -3.403 closest distance to " OD1 ASP A 191 " =    1.874
peak=   -3.402 closest distance to " CG  MET A 105 " =    0.917
peak=   -3.402 closest distance to " N   SER A 276 " =    1.418
peak=   -3.397 closest distance to " O   HOH Z  39 " =    2.341
peak=   -3.390 closest distance to " O   HOH Z 285 " =    1.469
peak=   -3.388 closest distance to " O   HOH Z 118 " =    3.433
peak=   -3.387 closest distance to " CB  PRO A 163 " =    2.714
peak=   -3.386 closest distance to " OG BSER A 212 " =    1.755
peak=   -3.385 closest distance to " O   HOH Z 246 " =    1.399
peak=   -3.382 closest distance to " O   HOH Z  30 " =    0.895
peak=   -3.380 closest distance to " O   ASP A  27 " =    2.069
peak=   -3.372 closest distance to " OD2 ASP A 171 " =    2.295
peak=   -3.371 closest distance to " ND2 ASN A  60 " =    1.838
peak=   -3.370 closest distance to " CG1 VAL A 197 " =    2.381
peak=   -3.364 closest distance to " O   HOH Z 231 " =    1.593
peak=   -3.361 closest distance to " O   HOH Z 109 " =    3.333
peak=   -3.359 closest distance to " OD2 ASP A 171 " =    1.957
peak=   -3.358 closest distance to " CE3 TRP A 274 " =    2.516
peak=   -3.355 closest distance to " O   HOH Z 423 " =    1.135
peak=   -3.353 closest distance to " NH1 ARG A 195 " =    2.690
peak=   -3.353 closest distance to " O   HOH Z 156 " =    3.600
peak=   -3.352 closest distance to " CD  GLN A  88 " =    0.928
peak=   -3.350 closest distance to " CA  GLY A 241 " =    3.199
peak=   -3.349 closest distance to " O   HOH Z 241 " =    1.268
peak=   -3.347 closest distance to " CD2 PHE A  61 " =    2.435
peak=   -3.346 closest distance to " CA  GLY A 133 " =    2.338
peak=   -3.346 closest distance to " OH  TYR A 169 " =    1.024
peak=   -3.343 closest distance to " OD1 ASP A 298 " =    1.944
peak=   -3.342 closest distance to " CA  HIS A  86 " =    2.331
peak=   -3.342 closest distance to " O   HOH Z  58 " =    1.128
peak=   -3.341 closest distance to " O   SER A 271 " =    2.111
peak=   -3.339 closest distance to " O   HOH Z   6 " =    1.847
peak=   -3.333 closest distance to " O   HOH Z  37 " =    1.397
peak=   -3.333 closest distance to " O   SER A 276 " =    1.585
peak=   -3.331 closest distance to " O   HOH Z 185 " =    2.317
peak=   -3.329 closest distance to " SG ACYS A 201 " =    1.140
peak=   -3.328 closest distance to " O   HOH Z 275 " =    1.473
peak=   -3.327 closest distance to " O   HOH Z 353 " =    2.324
peak=   -3.326 closest distance to " CD1 TYR A 247 " =    2.274
peak=   -3.320 closest distance to " O   HOH Z 388 " =    1.831
peak=   -3.317 closest distance to " C   ALA A 158 " =    1.260
peak=   -3.315 closest distance to " CD  GLN A 223 " =    0.801
peak=   -3.315 closest distance to " O   HOH Z 222 " =    1.654
peak=   -3.315 closest distance to " CD2 PHE A  61 " =    2.064
peak=   -3.313 closest distance to " CB  ALA A 291 " =    2.404
peak=   -3.311 closest distance to " CB  ASP A 162 " =    2.682
peak=   -3.311 closest distance to " CB  ALA A 248 " =    2.028
peak=   -3.309 closest distance to " CD  ARG A 195 " =    5.016
peak=   -3.303 closest distance to " CB  ALA A 248 " =    2.147
peak=   -3.301 closest distance to " ND2 ASN A  60 " =    1.755
peak=   -3.299 closest distance to " CG2 ILE A 263 " =    2.396
peak=   -3.298 closest distance to " O   HOH Z 308 " =    1.667
peak=   -3.297 closest distance to " O   TYR A  15 " =    1.691
peak=   -3.292 closest distance to " C   LEU A 255 " =    1.631
peak=   -3.291 closest distance to " O   HOH Z 236 " =    1.651
peak=   -3.290 closest distance to " NH2AARG A 275 " =    5.190
peak=   -3.277 closest distance to " O   HOH Z 156 " =    1.307
peak=   -3.277 closest distance to " O   HOH Z  94 " =    2.518
peak=   -3.271 closest distance to " NE  ARG A 138 " =    2.214
peak=   -3.269 closest distance to " C   SER A 206 " =    1.501
peak=   -3.264 closest distance to " O   HOH Z 252 " =    1.333
peak=   -3.263 closest distance to " O   HOH Z  65 " =    1.300
peak=   -3.263 closest distance to " CG  GLU A  53 " =    1.536
peak=   -3.263 closest distance to " ND2 ASN A  45 " =    2.263
peak=   -3.261 closest distance to " O   PHE A 218 " =    1.489
peak=   -3.260 closest distance to " OD1 ASN A  39 " =    2.318
peak=   -3.259 closest distance to " O   HOH Z 111 " =    2.110
peak=   -3.253 closest distance to " CA  GLY A 241 " =    2.299
peak=   -3.253 closest distance to " O   HOH Z 292 " =    4.387
peak=   -3.253 closest distance to " CG1 VAL A 112 " =    2.601
peak=   -3.247 closest distance to " CD1 TRP A 179 " =    1.224
peak=   -3.247 closest distance to " C   THR A 279 " =    1.130
peak=   -3.246 closest distance to " O   PRO A 198 " =    1.276
peak=   -3.236 closest distance to " O   SER A 135 " =    2.030
peak=   -3.233 closest distance to " O   VAL A 197 " =    1.454
peak=   -3.228 closest distance to " CA  ARG A  66 " =    1.966
peak=   -3.227 closest distance to " ND2BASN A 224 " =    1.808
peak=   -3.220 closest distance to " O   HOH Z 426 " =    2.231
peak=   -3.217 closest distance to " CG  ARG A 219 " =    2.699
peak=   -3.214 closest distance to " NH2 ARG A 159 " =    2.399
peak=   -3.206 closest distance to " CB  TYR A 172 " =    2.372
peak=   -3.203 closest distance to " OD1 ASN A 187 " =    1.648
peak=   -3.200 closest distance to " O   HOH Z 150 " =    1.626
peak=   -3.198 closest distance to " CE3 TRP A 150 " =    2.282
peak=   -3.196 closest distance to " CB  ALA A  10 " =    2.170
peak=   -3.193 closest distance to " NE2 GLN A  88 " =    1.069
peak=   -3.190 closest distance to " OD1 ASN A 301 " =    1.797
peak=   -3.190 closest distance to " O   SER A 210 " =    1.980
peak=   -3.185 closest distance to " O   VAL A 189 " =    2.689
peak=   -3.184 closest distance to " CB  SER A 146 " =    2.198
peak=   -3.181 closest distance to " NH2 ARG A  66 " =    5.411
peak=   -3.179 closest distance to " CA  VAL A 197 " =    1.079
peak=   -3.179 closest distance to " O   HOH Z 198 " =    2.471
peak=   -3.177 closest distance to " O   HOH Z 166 " =    1.546
peak=   -3.174 closest distance to " SG  CYS A 260 " =    2.688
peak=   -3.171 closest distance to " O   HOH Z 166 " =    2.087
peak=   -3.167 closest distance to " CE  LYS A  76 " =    2.695
peak=   -3.166 closest distance to " CB  GLU A 277 " =    1.319
peak=   -3.153 closest distance to " O   VAL A 174 " =    2.185
peak=   -3.150 closest distance to " O   HOH Z 193 " =    2.295
peak=   -3.147 closest distance to " CG1 VAL A 296 " =    1.272
peak=   -3.147 closest distance to " CG2 THR A 251 " =    1.904
peak=   -3.147 closest distance to " CB  ASP A 124 " =    2.123
peak=   -3.142 closest distance to " CB  ARG A  79 " =    2.620
peak=   -3.139 closest distance to " CG2 VAL A 189 " =    1.975
peak=   -3.134 closest distance to " C   LEU A 143 " =    1.293
peak=   -3.132 closest distance to " O   HOH Z 423 " =    2.117
peak=   -3.128 closest distance to " NH1 ARG A 195 " =    1.079
peak=   -3.114 closest distance to " O   GLY A  80 " =    2.539
peak=   -3.109 closest distance to " CH2 TRP A 177 " =    2.048
peak=   -3.108 closest distance to " O   HOH Z  39 " =    1.574
peak=   -3.102 closest distance to " O   HOH Z   1 " =    4.915
peak=   -3.101 closest distance to " O   ALA A 100 " =    2.289
peak=   -3.100 closest distance to " O   HOH Z 397 " =    1.066
peak=   -3.088 closest distance to " O   HOH Z 418 " =    1.614
peak=   -3.085 closest distance to " O   HOH Z 213 " =    1.466
peak=   -3.080 closest distance to " O   HOH Z 171 " =    2.413
peak=   -3.069 closest distance to " O   HOH Z  90 " =    1.414
peak=   -3.068 closest distance to " ND2 ASN A  45 " =    1.039
peak=   -3.066 closest distance to " CE2 TRP A  85 " =    0.891
peak=   -3.063 closest distance to " O   HOH Z 380 " =    4.557
peak=   -3.060 closest distance to " O   HOH Z 135 " =    2.287
peak=   -3.060 closest distance to " O   HOH Z 310 " =    3.282
peak=   -3.053 closest distance to " CD  PRO A 243 " =    1.940
peak=   -3.027 closest distance to " CZ  TYR A  68 " =    1.201

================= 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    :  0.4852 0.4668   6.287883e+00   6.269436e+00
   1_bss:  0.4776 0.4589   6.283289e+00   6.264538e+00
   1_xyz:  0.4014 0.4174   6.183045e+00   6.212126e+00
   1_adp:  0.3582 0.3965   6.110639e+00   6.183542e+00
   1_occ:  0.3576 0.3967   6.109861e+00   6.184137e+00
   2_bss:  0.3555 0.3921   6.111596e+00   6.184625e+00
   2_xyz:  0.2906 0.3509   5.961645e+00   6.093980e+00
   2_adp:  0.2769 0.3395   5.929663e+00   6.067109e+00
   2_occ:  0.2767 0.3390   5.928599e+00   6.066046e+00
   3_bss:  0.2763 0.3379   5.929265e+00   6.065300e+00
   3_xyz:  0.1979 0.2504   5.627085e+00   5.810322e+00
   3_adp:  0.1717 0.2214   5.508192e+00   5.710376e+00
   3_occ:  0.1714 0.2215   5.507605e+00   5.710791e+00
   4_bss:  0.1702 0.2209   5.505628e+00   5.709400e+00
   4_xyz:  0.1420 0.1881   5.343951e+00   5.559915e+00
   4_adp:  0.1393 0.1852   5.325969e+00   5.539487e+00
   4_occ:  0.1392 0.1852   5.325545e+00   5.539333e+00
   5_bss:  0.1395 0.1854   5.326901e+00   5.539705e+00
   5_xyz:  0.1261 0.1730   5.249425e+00   5.477589e+00
   5_adp:  0.1205 0.1709   5.223658e+00   5.465008e+00
   5_occ:  0.1201 0.1706   5.221362e+00   5.463715e+00
   5_bss:  0.1201 0.1706   5.221210e+00   5.463716e+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:  0.300  20.000   7.286  11.285   6.793   0.000   0.000   0.000
   1_xyz:  0.300  20.000   7.286  11.285   6.793   0.000   0.000   0.000
   1_adp:  0.300  20.000   7.286  11.285   6.793   0.000   0.000   0.000
   1_occ:  0.300  20.000   7.286  11.285   6.793   0.000   0.000   0.000
   2_bss:  0.314  50.000   3.975   7.136   4.149   0.000   0.000   0.000
   2_xyz:  0.314  50.000   3.975   7.136   4.149   0.000   0.000   0.000
   2_adp:  0.314  50.000   3.975   7.136   4.149   0.000   0.000   0.000
   2_occ:  0.314  50.000   3.975   7.136   4.149   0.000   0.000   0.000
   3_bss:  0.311  50.000   2.866   5.076   3.180   0.000   0.000   0.000
   3_xyz:  0.311  50.000   2.866   5.076   3.180   0.000   0.000   0.000
   3_adp:  0.311  50.000   2.866   5.076   3.180   0.000   0.000   0.000
   3_occ:  0.311  50.000   2.866   5.076   3.180   0.000   0.000   0.000
   4_bss:  0.323  58.649   1.898   3.136   2.521   0.000   0.000   0.000
   4_xyz:  0.323  58.649   1.898   3.136   2.521   0.000   0.000   0.000
   4_adp:  0.323  58.649   1.898   3.136   2.521   0.000   0.000   0.000
   4_occ:  0.323  58.649   1.898   3.136   2.521   0.000   0.000   0.000
   5_bss:  0.324  59.523   1.443   2.332   2.295   0.000   0.000   0.000
   5_xyz:  0.324  59.523   1.443   2.332   2.295   0.000   0.000   0.000
   5_adp:  0.324  59.523   1.443   2.332   2.295   0.000   0.000   0.000
   5_occ:  0.324  59.523   1.443   2.332   2.295   0.000   0.000   0.000
   5_bss:  0.323  63.340  -0.519   0.196   0.323   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  57.139 0.4308  0.4930    68768.180
   1_bss:  57.583 0.4232  0.6149    67210.728
   1_xyz:  49.219 0.5287  0.7542    52172.050
   1_adp:  45.133 0.5799  0.8673    45974.233
   1_occ:  45.170 0.5794  0.8660    46040.590
   2_bss:  44.894 0.5828  0.7779    45809.610
   2_xyz:  38.293 0.6620  0.8769    34554.964
   2_adp:  36.468 0.6840  0.9004    32053.769
   2_occ:  36.380 0.6850  0.9011    31928.782
   3_bss:  36.267 0.6863  0.8608    31798.719
   3_xyz:  25.208 0.8084  0.9740    16176.377
   3_adp:  21.873 0.8430  0.9903    12803.791
   3_occ:  21.866 0.8431  0.9902    12816.738
   4_bss:  21.774 0.8440  0.9507    12724.423
   4_xyz:  17.870 0.8813  0.9718     9003.227
   4_adp:  17.303 0.8869  0.9800     8697.850
   4_occ:  17.298 0.8869  0.9802     8699.969
   5_bss:  17.284 0.8870  0.9635     8696.988
   5_xyz:  15.857 0.8998  0.9701     7670.220
   5_adp:  15.651 0.9015  0.9681     7529.902
   5_occ:  15.628 0.9017  0.9677     7508.455
   5_bss:  15.624 0.9018  0.9650     7508.900
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.4365e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.4365e+01
   1_xyz:   1.739  0.014  0.110 18.078  0.007  4.125   1.4890e-01
   1_adp:   1.739  0.014  0.110 18.078  0.007  4.125   1.4890e-01
   1_occ:   1.739  0.014  0.110 18.078  0.007  4.125   1.4890e-01
   2_bss:   1.739  0.014  0.110 18.078  0.007  4.125   1.4890e-01
   2_xyz:   1.209  0.008  0.080 16.264  0.004  4.110   8.3221e-02
   2_adp:   1.209  0.008  0.080 16.264  0.004  4.110   8.3221e-02
   2_occ:   1.209  0.008  0.080 16.264  0.004  4.110   8.3221e-02
   3_bss:   1.209  0.008  0.080 16.264  0.004  4.110   8.3221e-02
   3_xyz:   1.371  0.011  0.099 16.213  0.005  4.112   1.0387e-01
   3_adp:   1.371  0.011  0.099 16.213  0.005  4.112   1.0387e-01
   3_occ:   1.371  0.011  0.099 16.213  0.005  4.112   1.0387e-01
   4_bss:   1.371  0.011  0.099 16.213  0.005  4.112   1.0387e-01
   4_xyz:   1.067  0.008  0.080 15.610  0.004  4.124   6.9484e-02
   4_adp:   1.067  0.008  0.080 15.610  0.004  4.124   6.9484e-02
   4_occ:   1.067  0.008  0.080 15.610  0.004  4.124   6.9484e-02
   5_bss:   1.067  0.008  0.080 15.610  0.004  4.124   6.9484e-02
   5_xyz:   1.191  0.010  0.093 15.719  0.004  4.133   8.1808e-02
   5_adp:   1.191  0.010  0.093 15.719  0.004  4.133   8.1808e-02
   5_occ:   1.191  0.010  0.093 15.719  0.004  4.133   8.1808e-02
   5_bss:   1.191  0.010  0.093 15.719  0.004  4.133   8.1808e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   7.0480e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   7.0480e+00
   1_xyz:  15.646  0.130  0.520 87.652  0.049  2.195   1.0614e-01
   1_adp:  15.646  0.130  0.520 87.652  0.049  2.195   1.0614e-01
   1_occ:  15.646  0.130  0.520 87.652  0.049  2.195   1.0614e-01
   2_bss:  15.646  0.130  0.520 87.652  0.049  2.195   1.0614e-01
   2_xyz:   8.020  0.081  0.301 86.966  0.028  2.080   6.1234e-02
   2_adp:   8.020  0.081  0.301 86.966  0.028  2.080   6.1234e-02
   2_occ:   8.020  0.081  0.301 86.966  0.028  2.080   6.1234e-02
   3_bss:   8.020  0.081  0.301 86.966  0.028  2.080   6.1234e-02
   3_xyz:  10.641  0.067  0.358 80.281  0.038  2.141   8.8515e-02
   3_adp:  10.641  0.067  0.358 80.281  0.038  2.141   8.8515e-02
   3_occ:  10.641  0.067  0.358 80.281  0.038  2.141   8.8515e-02
   4_bss:  10.641  0.067  0.358 80.281  0.038  2.141   8.8515e-02
   4_xyz:   7.640  0.055  0.423 83.429  0.040  2.339   4.9561e-02
   4_adp:   7.640  0.055  0.423 83.429  0.040  2.339   4.9561e-02
   4_occ:   7.640  0.055  0.423 83.429  0.040  2.339   4.9561e-02
   5_bss:   7.640  0.055  0.423 83.429  0.040  2.339   4.9561e-02
   5_xyz:   8.197  0.049  0.587 82.760  0.031  2.331   5.4793e-02
   5_adp:   8.197  0.049  0.587 82.760  0.031  2.331   5.4793e-02
   5_occ:   8.197  0.049  0.587 82.760  0.031  2.331   5.4793e-02
   5_bss:   8.197  0.049  0.587 82.760  0.031  2.331   5.4793e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp: 109.05   0.00  13.35  75.06   0.00  11.00 109.05   0.00  26.13
   1_occ: 109.05   0.00  13.35  75.06   0.00  11.00 109.05   0.00  26.13
   2_bss: 109.05   0.00  13.35  75.06   0.00  11.00 109.05   0.00  26.13
   2_xyz: 109.05   0.00  13.35  75.06   0.00  11.00 109.05   0.00  26.13
   2_adp: 108.99   0.00  13.31  90.39   0.00  10.33 108.99   0.00  29.50
   2_occ: 108.99   0.00  13.31  90.39   0.00  10.33 108.99   0.00  29.50
   3_bss: 108.99   0.00  13.31  90.39   0.00  10.33 108.99   0.00  29.50
   3_xyz: 108.99   0.00  13.31  90.39   0.00  10.33 108.99   0.00  29.50
   3_adp:  97.61   0.00  13.99  88.87   0.00   9.59  97.61   0.95  38.00
   3_occ:  97.61   0.00  13.99  88.87   0.00   9.59  97.61   0.95  38.00
   4_bss:  97.61   0.00  13.99  88.87   0.00   9.59  97.61   0.95  38.00
   4_xyz:  97.61   0.00  13.99  88.87   0.00   9.59  97.61   0.95  38.00
   4_adp:  97.01   0.00  14.03  88.41   0.00   9.65  97.01   1.43  37.88
   4_occ:  97.01   0.00  14.03  88.41   0.00   9.65  97.01   1.43  37.88
   5_bss:  97.01   0.00  14.03  88.41   0.00   9.65  97.01   1.43  37.88
   5_xyz:  97.01   0.00  14.03  88.41   0.00   9.65  97.01   1.43  37.88
   5_adp: 111.29   0.00  14.17 111.29   0.00   9.52  93.48   1.47  39.48
   5_occ: 111.29   0.00  14.17 111.29   0.00   9.52  93.48   1.47  39.48
   5_bss: 113.22   1.94  16.11 113.22   1.94  11.46  95.42   3.41  41.42
------------------------------------------------------------------------
 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:    1.123    0.022    0.414
   1_adp:    1.123    0.022    0.414
   1_occ:    1.123    0.022    0.414
   2_bss:    1.123    0.022    0.414
   2_xyz:    1.641    0.032    0.562
   2_adp:    1.641    0.032    0.562
   2_occ:    1.641    0.032    0.562
   3_bss:    1.641    0.032    0.562
   3_xyz:    1.677    0.055    0.730
   3_adp:    1.677    0.055    0.730
   3_occ:    1.677    0.055    0.730
   4_bss:    1.677    0.055    0.730
   4_xyz:    1.849    0.054    0.777
   4_adp:    1.849    0.054    0.777
   4_occ:    1.849    0.054    0.777
   5_bss:    1.849    0.054    0.777
   5_xyz:    1.808    0.042    0.808
   5_adp:    1.808    0.042    0.808
   5_occ:    1.808    0.042    0.808
   5_bss:    1.808    0.042    0.808
------------------------------------------------------------------------

CPU time actual refinement: 350.85


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1071/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_1071/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1071/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1071/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1071/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 350.69 
  Macro-tasks:
    bulk solvent and scale       = 41.30  
    individual site refinement   = 150.02 
    weights calculation          = 31.85  
    collect and process          = 6.46   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 229.74 
  Micro-tasks:
    mask                            = 2.42   
    f_calc                          = 110.74 
    alpha_beta                      = 8.14   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 122.06 
    fmodel                         = 7.57   
    r_factors                      = 0.18   
    phase_errors                   = 10.39  
    foms                           = 0.25   
    TOTAL for micro-tasks          = 262.91 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.891 micro seconds
Total CPU time: 6.07 minutes
from_scatterers_fft:    661 calls, 110.34 s
gradients_fft:          605 calls, 108.68 s

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

# Date 2008-01-16 Time 03:07:59 PST -0800 (1200481679.41 s)
Start R-work = 0.4852, R-free = 0.4668 (no bulk solvent and anisotropic scale)
Final R-work = 0.1359, R-free = 0.1856 (no bulk solvent and anisotropic scale)

Start R-work = 0.4776, R-free = 0.4589
Final R-work = 0.1201, R-free = 0.1706