# Date 2008-01-16 Time 06:37:10 PST -0800 (1200494230.35 s)
#phil __OFF__

Command line arguments: "../1219.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 10724
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1219

-------------------------------------------------------------------------------
  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.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (72.0062, 45.7567, 88.1178, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.26, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (72.0062, 45.7567, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3484 1.9549
Completeness in resolution range: 0.904428
Completeness with d_max=infinity: 0.901929

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.3484
                             d_min =   1.9549

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: (72.0062, 45.7567, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3484 1.9549
Completeness in resolution range: 0.904428
Completeness with d_max=infinity: 0.901929

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.3489 -  4.1859 [2270/2297]  2044   226  10.0%
  bin  2:  4.1859 -  3.3337 [2196/2216]  1980   216   9.8%
  bin  3:  3.3337 -  2.9155 [2149/2168]  1928   221  10.3%
  bin  4:  2.9155 -  2.6505 [2134/2164]  1916   218  10.2%
  bin  5:  2.6505 -  2.4613 [2141/2160]  1923   218  10.2%
  bin  6:  2.4613 -  2.3167 [2097/2122]  1891   206   9.8%
  bin  7:  2.3167 -  2.2010 [2122/2150]  1912   210   9.9%
  bin  8:  2.2010 -  2.1055 [2106/2142]  1897   209   9.9%
  bin  9:  2.1055 -  2.0246 [1896/2130]  1715   181   9.5%
  bin 10:  2.0246 -  1.9549 [ 478/2110]   424    54  11.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1219/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.68 -     2.32: 25
        2.32 -     2.97: 1778
        2.97 -     3.61: 4547
        3.61 -     4.26: 9094
        4.26 -     4.90: 12681
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.763 3.040 -x+1/2,-y+1,z+1/2
  " N   ASN A 148 " - " O   HOH Z 138 "  1.794 3.120 x,y-1,z
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28120 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 =====================


==================== 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/noshake/run_1219/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1219/model_refine_001.geo

CPU time processing inputs: 9.19


============================ 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 = 72.00625 45.75675 88.1178 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


============================= ml refinement start =============================


   ----------structure factors based statistics (before refinement)----------  


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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5078   r_free= 0.5116   ksol= 0.00   Bsol= 0.00   scale= 0.850    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.99 A                  |
| x-ray target function (ml) for work reflections: 6.313220                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3489 -  4.6701 0.99   1480  166 0.4250 0.4117      6.6615      6.6466|
|  2:  4.6701 -  3.7243 0.99   1420  155 0.4658 0.4659      6.8866      6.8992|
|  3:  3.7243 -  3.2586 0.99   1382  153 0.4866 0.4729      6.7022      6.6912|
|  4:  3.2586 -  2.9630 0.99   1409  158 0.5146 0.5559      6.5519      6.5536|
|  5:  2.9630 -  2.7519 0.99   1363  157 0.5341 0.5632      6.3787       6.382|
|  6:  2.7519 -  2.5905 0.99   1375  148 0.5436 0.5095      6.3026      6.2503|
|  7:  2.5905 -  2.4613 0.99   1362  162 0.5473 0.5454       6.239      6.1743|
|  8:  2.4613 -  2.3546 0.98   1360  146 0.5540 0.5844       6.166      6.1885|
|  9:  2.3546 -  2.2642 0.98   1351  150 0.5445 0.5663      6.1419      6.2025|
| 10:  2.2642 -  2.1863 1.00   1350  147 0.5449 0.5320       6.061      6.0247|
| 11:  2.1863 -  2.1181 0.98   1354  150 0.5253 0.5392      6.0084      6.0519|
| 12:  2.1181 -  2.0577 0.98   1348  148 0.5332 0.5133      5.9231      5.8868|
| 13:  2.0577 -  2.0037 0.65    875  103 0.5361 0.4967      5.8943       5.802|
| 14:  2.0037 -  1.9549 0.14    201   16 0.4931 0.3822       5.818       6.016|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3489 -  4.6701  1480   166  0.67  36.97   0.79     0.73      85632.10|
|  2:  4.6701 -  3.7243  1420   155  0.61  43.18   0.86     0.71     148254.17|
|  3:  3.7243 -  3.2586  1382   153  0.42  58.46   0.87     0.59     164013.36|
|  4:  3.2586 -  2.9630  1409   158  0.24  71.70   0.84     0.37     155356.33|
|  5:  2.9630 -  2.7519  1363   157  0.17  77.07   0.84     0.27     113028.99|
|  6:  2.7519 -  2.5905  1375   148  0.13  80.47   0.86     0.20      96022.90|
|  7:  2.5905 -  2.4613  1362   162  0.15  78.50   0.86     0.23      80267.66|
|  8:  2.4613 -  2.3546  1360   146  0.14  79.67   0.85     0.21      71903.69|
|  9:  2.3546 -  2.2642  1351   150  0.19  75.93   0.89     0.29      64445.39|
| 10:  2.2642 -  2.1863  1350   147  0.19  75.57   0.88     0.30      56715.87|
| 11:  2.1863 -  2.1181  1354   150  0.23  73.12   0.92     0.36      53047.98|
| 12:  2.1181 -  2.0577  1348   148  0.22  73.40   0.87     0.37      46859.29|
| 13:  2.0577 -  2.0037   875   103  0.25  71.16   0.95     0.43      40471.24|
| 14:  2.0037 -  1.9549   201    16  0.34  64.94   1.03     0.49      31165.66|
|alpha:            min =        0.20 max =            0.73 mean =         0.39|
|beta:             min =    31165.66 max =       164013.36 mean =     91680.41|
|figures of merit: min =        0.00 max =            1.00 mean =         0.28|
|phase err.(work): min =        0.00 max =           90.00 mean =        68.44|
|phase err.(test): min =        0.00 max =           89.96 mean =        68.82|
|-----------------------------------------------------------------------------|

============================== 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 = 30.351835             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.067   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 4.576051              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.363   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.007:  1367 |   0.001 -   0.989:  1519 |  1.681 -  2.003:       11 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.003 -  2.325:       14 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.325 -  2.647:       76 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.647 -  2.969:     1702 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.969 -  3.290:     1906 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.290 -  3.612:     2641 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.612 -  3.934:     4708 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.934 -  4.256:     4386 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.256 -  4.578:     5782 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.578 -  4.900:     6899 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.010    0.070  0.000 |       0.254 |              |
|     angle |     3299 |   1.822    9.874  0.001 |       1.000 |              |
| chirality |      348 |   0.101    0.314  0.000 |       0.257 |        0.184 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.108    4.900  1.681 |       0.482 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.010)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    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:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

|-Occupancies statistics------------------------------------------------------|
| occupancies: max = 1.00   min = 0.30   number of occupancies < 0.1 = 0      |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 1 OF 5 *************************

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5078   r_free= 0.5116   ksol= 0.00   Bsol= 0.00   scale= 0.850    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.99 A                  |
| x-ray target function (ml) for work reflections: 6.313220                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5016   r_free= 0.5088   ksol= 0.33   Bsol= 67.38   scale= 0.885   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.13,-0.22,1.44,-0.00,0.00,0.00); trace/3= 0.45                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.99 A                  |
| x-ray target function (ml) for work reflections: 6.313499                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 24.186237             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.860   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.114561              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.839   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5016      final r-factor (work) = 0.4298          |
| start r-factor (free) = 0.5088      final r-factor (free) = 0.4820          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 76.4619 = 24.19 * 0.50 * 6.3075 + 1.00 * 0.1841                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 75.7955 = 24.19 * 0.50 * 6.2537 + 1.00 * 0.1683                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4298      final r-factor (work) = 0.3968          |
| start r-factor (free) = 0.4820      final r-factor (free) = 0.4844          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.2300 = 2.11 * 1.00 * 6.2537 + 1.00 * 0.0061                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.1333 = 2.11 * 1.00 * 6.2003 + 1.00 * 0.0224                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.010)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.48   20.40    None  None   None       |
|    all(noH): 2823   0      0.00    87.48   20.40    None  None   None       |
|    Sol.    : 438    0      0.00    87.48   33.78    None  None   None       |
|    Mac.    : 2385   0      0.00    85.36   17.94    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.748:  596   |   5:    43.741 -  52.490:  109        |
|      1:     8.748 -  17.497:  820   |   6:    52.490 -  61.238:   67        |
|      2:    17.497 -  26.245:  603   |   7:    61.238 -  69.986:   29        |
|      3:    26.245 -  34.993:  382   |   8:    69.986 -  78.735:    8        |
|      4:    34.993 -  43.741:  204   |   9:    78.735 -  87.483:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3968 r_free = 0.4844             target_work(ml) = 6.201         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3962 r_free = 0.4853             target_work(ml) = 6.201         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3962   r_free= 0.4853   ksol= 0.33   Bsol= 67.38   scale= 0.988   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.13,-0.22,1.44,-0.00,0.00,0.00); trace/3= 0.45                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.78 A                  |
| x-ray target function (ml) for work reflections: 6.200830                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3968   r_free= 0.4846   ksol= 0.38   Bsol= 105.31   scale= 0.990  |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.13,-0.22,1.44,-0.00,0.00,0.00); trace/3= 0.45                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.78 A                  |
| x-ray target function (ml) for work reflections: 6.202311                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 22.255787             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.060  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.398314              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 152.845  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3968      final r-factor (work) = 0.3433          |
| start r-factor (free) = 0.4846      final r-factor (free) = 0.4286          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 69.1845 = 22.26 * 0.50 * 6.2021 + 1.00 * 0.1682                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 68.7180 = 22.26 * 0.50 * 6.1635 + 1.00 * 0.1316                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3433      final r-factor (work) = 0.3205          |
| start r-factor (free) = 0.4286      final r-factor (free) = 0.4248          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.6407 = 1.40 * 1.00 * 6.1635 + 1.00 * 0.0222                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.5143 = 1.40 * 1.00 * 6.0733 + 1.00 * 0.0219                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.010)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    95.23   20.96    None  None   None       |
|    all(noH): 2823   0      0.00    95.23   20.96    None  None   None       |
|    Sol.    : 438    0      0.00    95.23   37.87    None  None   None       |
|    Mac.    : 2385   0      0.00    78.14   17.85    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 -   9.523:  727   |   5:    47.616 -  57.140:   94        |
|      1:     9.523 -  19.047:  830   |   6:    57.140 -  66.663:   54        |
|      2:    19.047 -  28.570:  561   |   7:    66.663 -  76.186:   45        |
|      3:    28.570 -  38.093:  305   |   8:    76.186 -  85.709:   13        |
|      4:    38.093 -  47.616:  192   |   9:    85.709 -  95.233:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3205 r_free = 0.4248             target_work(ml) = 6.065         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3203 r_free = 0.4243             target_work(ml) = 6.064         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3203   r_free= 0.4243   ksol= 0.38   Bsol= 105.31   scale= 1.028  |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.13,-0.22,1.44,-0.00,0.00,0.00); trace/3= 0.45                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.063966                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3205   r_free= 0.4239   ksol= 0.37   Bsol= 99.28   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.30,-0.71,1.17,-0.00,0.00,0.00); trace/3= 0.26                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.063007                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.762906             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.320  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.982338              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 102.337  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3205      final r-factor (work) = 0.2703          |
| start r-factor (free) = 0.4239      final r-factor (free) = 0.3581          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.9268 = 13.76 * 0.50 * 6.0736 + 1.00 * 0.1315                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.4810 = 13.76 * 0.50 * 6.0136 + 1.00 * 0.0986                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2703      final r-factor (work) = 0.2497          |
| start r-factor (free) = 0.3581      final r-factor (free) = 0.3392          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.9283 = 0.98 * 1.00 * 6.0136 + 1.00 * 0.0209                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.8126 = 0.98 * 1.00 * 5.8994 + 1.00 * 0.0174                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.010)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    100.54  20.14    None  None   None       |
|    all(noH): 2823   0      0.00    100.54  20.14    None  None   None       |
|    Sol.    : 438    0      0.00    100.54  42.55    None  None   None       |
|    Mac.    : 2385   0      0.00    84.53   16.02    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 -  10.054:  903   |   5:    50.270 -  60.324:   98        |
|      1:    10.054 -  20.108:  881   |   6:    60.324 -  70.377:   56        |
|      2:    20.108 -  30.162:  441   |   7:    70.377 -  80.431:   29        |
|      3:    30.162 -  40.216:  249   |   8:    80.431 -  90.485:   11        |
|      4:    40.216 -  50.270:  153   |   9:    90.485 - 100.539:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2497 r_free = 0.3392             target_work(ml) = 5.875         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2496 r_free = 0.3389             target_work(ml) = 5.874         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2496   r_free= 0.3389   ksol= 0.37   Bsol= 99.28   scale= 1.039   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.30,-0.71,1.17,-0.00,0.00,0.00); trace/3= 0.26                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.873636                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2495   r_free= 0.3387   ksol= 0.36   Bsol= 92.37   scale= 1.015   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.00,-1.47,0.47,-0.00,0.00,0.00); trace/3= -0.67                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.871813                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.943033              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 111.024  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.844194              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 154.505  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2495      final r-factor (work) = 0.2188          |
| start r-factor (free) = 0.3387      final r-factor (free) = 0.2926          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.7301 = 3.94 * 0.50 * 5.8997 + 1.00 * 0.0986                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.5473 = 3.94 * 0.50 * 5.8278 + 1.00 * 0.0578                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2188      final r-factor (work) = 0.2028          |
| start r-factor (free) = 0.2926      final r-factor (free) = 0.2757          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9369 = 0.84 * 1.00 * 5.8278 + 1.00 * 0.0171                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8464 = 0.84 * 1.00 * 5.7217 + 1.00 * 0.0161                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.010)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    105.65  19.69    None  None   None       |
|    all(noH): 2823   0      0.00    105.65  19.69    None  None   None       |
|    Sol.    : 438    0      2.15    105.65  47.05    None  None   None       |
|    Mac.    : 2385   0      0.00    89.98   14.67    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 -  10.565: 1087   |   5:    52.826 -  63.391:  128        |
|      1:    10.565 -  21.130:  907   |   6:    63.391 -  73.956:   53        |
|      2:    21.130 -  31.695:  293   |   7:    73.956 -  84.521:   29        |
|      3:    31.695 -  42.261:  184   |   8:    84.521 -  95.086:    9        |
|      4:    42.261 -  52.826:  131   |   9:    95.086 - 105.651:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2028 r_free = 0.2757             target_work(ml) = 5.695         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2028 r_free = 0.2755             target_work(ml) = 5.694         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2028   r_free= 0.2755   ksol= 0.36   Bsol= 92.37   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.00,-1.47,0.47,-0.00,0.00,0.00); trace/3= -0.67                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.693740                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2028   r_free= 0.2755   ksol= 0.34   Bsol= 80.00   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.30,-2.02,0.11,-0.00,0.00,0.00); trace/3= -1.07                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.692015                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.741237              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 110.328  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.735968              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 121.794  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2028      final r-factor (work) = 0.1750          |
| start r-factor (free) = 0.2755      final r-factor (free) = 0.2405          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.8988 = 2.74 * 0.50 * 5.7208 + 1.00 * 0.0578                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.7739 = 2.74 * 0.50 * 5.6306 + 1.00 * 0.0564                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1750      final r-factor (work) = 0.1642          |
| start r-factor (free) = 0.2405      final r-factor (free) = 0.2314          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.7907 = 1.74 * 1.00 * 5.6306 + 1.00 * 0.0161                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.6127 = 1.74 * 1.00 * 5.5273 + 1.00 * 0.0175                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.010)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.53  19.64    None  None   None       |
|    all(noH): 2823   0      0.00    109.53  19.64    None  None   None       |
|    Sol.    : 438    0      3.18    109.53  51.75    None  None   None       |
|    Mac.    : 2385   0      0.00    105.91  13.75    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 -  10.953: 1237   |   5:    54.766 -  65.720:   95        |
|      1:    10.953 -  21.907:  883   |   6:    65.720 -  76.673:   77        |
|      2:    21.907 -  32.860:  237   |   7:    76.673 -  87.626:   50        |
|      3:    32.860 -  43.813:  122   |   8:    87.626 -  98.579:   24        |
|      4:    43.813 -  54.766:   93   |   9:    98.579 - 109.533:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1642 r_free = 0.2314             target_work(ml) = 5.506         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1641 r_free = 0.2313             target_work(ml) = 5.505         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1641   r_free= 0.2313   ksol= 0.34   Bsol= 80.00   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.30,-2.02,0.11,-0.00,0.00,0.00); trace/3= -1.07                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.505103                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3489 -  4.6701 0.99   1480  166 0.1039 0.1556      5.4813      5.7771|
|  2:  4.6701 -  3.7243 0.99   1420  155 0.1061 0.1486      5.6471      5.9268|
|  3:  3.7243 -  3.2586 0.99   1382  153 0.1506 0.2145      5.7613      6.0801|
|  4:  3.2586 -  2.9630 0.99   1409  158 0.1883 0.2505      5.7974      6.0015|
|  5:  2.9630 -  2.7519 0.99   1363  157 0.1894 0.2514      5.6836       5.883|
|  6:  2.7519 -  2.5905 0.99   1375  148 0.1879 0.2843      5.5843      5.8074|
|  7:  2.5905 -  2.4613 0.99   1362  162 0.1877 0.2525      5.5082      5.7033|
|  8:  2.4613 -  2.3546 0.98   1360  146 0.1943 0.2809      5.4818      5.6841|
|  9:  2.3546 -  2.2642 0.98   1351  150 0.1809 0.2686      5.4136      5.6914|
| 10:  2.2642 -  2.1863 1.00   1350  147 0.1830 0.2737      5.3768      5.5876|
| 11:  2.1863 -  2.1181 0.98   1354  150 0.1793 0.2632      5.3107      5.6058|
| 12:  2.1181 -  2.0577 0.98   1348  148 0.1910 0.2705      5.2495      5.4297|
| 13:  2.0577 -  2.0037 0.65    875  103 0.1825 0.2617      5.1911      5.3477|
| 14:  2.0037 -  1.9549 0.14    201   16 0.1710 0.2385      5.1194      5.5316|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3489 -  4.6701  1480   166  0.92  11.69   0.96     0.93      10437.04|
|  2:  4.6701 -  3.7243  1420   155  0.93  11.58   1.03     1.01      14651.39|
|  3:  3.7243 -  3.2586  1382   153  0.88  18.01   1.06     1.06      19402.04|
|  4:  3.2586 -  2.9630  1409   158  0.83  23.36   1.03     0.97      22544.78|
|  5:  2.9630 -  2.7519  1363   157  0.82  24.87   1.02     1.00      19126.97|
|  6:  2.7519 -  2.5905  1375   148  0.80  26.61   0.99     0.90      16035.78|
|  7:  2.5905 -  2.4613  1362   162  0.81  25.62   1.01     0.95      13958.32|
|  8:  2.4613 -  2.3546  1360   146  0.81  25.66   1.00     0.95      13075.53|
|  9:  2.3546 -  2.2642  1351   150  0.80  26.07   1.00     0.91      11392.27|
| 10:  2.2642 -  2.1863  1350   147  0.80  26.98   1.01     0.95      11320.29|
| 11:  2.1863 -  2.1181  1354   150  0.81  26.03   0.99     0.90       9915.97|
| 12:  2.1181 -  2.0577  1348   148  0.79  27.50   0.98     0.94       9075.46|
| 13:  2.0577 -  2.0037   875   103  0.80  26.81   0.98     0.93       7984.47|
| 14:  2.0037 -  1.9549   201    16  0.83  24.14   0.95     0.92       6981.53|
|alpha:            min =        0.90 max =            1.06 mean =         0.96|
|beta:             min =     6981.53 max =        22544.78 mean =     13866.54|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           90.00 mean =        22.92|
|phase err.(test): min =        0.00 max =           89.35 mean =        21.78|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1646   r_free= 0.2308   ksol= 0.33   Bsol= 80.00   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.15,-2.11,0.16,-0.00,0.00,0.00); trace/3= -1.03                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.503506                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.35 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1646   r_free= 0.2308   ksol= 0.33   Bsol= 80.00   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.15,-2.11,0.16,-0.00,0.00,0.00); trace/3= -1.03                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.503506                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3489 -  4.6701 0.99   1480  166 0.1047 0.1501      5.4657      5.7433|
|  2:  4.6701 -  3.7243 0.99   1420  155 0.1074 0.1497      5.6438      5.9351|
|  3:  3.7243 -  3.2586 0.99   1382  153 0.1510 0.2135      5.7636      6.0766|
|  4:  3.2586 -  2.9630 0.99   1409  158 0.1884 0.2505      5.7971      6.0008|
|  5:  2.9630 -  2.7519 0.99   1363  157 0.1892 0.2515      5.6831       5.883|
|  6:  2.7519 -  2.5905 0.99   1375  148 0.1879 0.2841      5.5837       5.807|
|  7:  2.5905 -  2.4613 0.99   1362  162 0.1878 0.2522      5.5078      5.7029|
|  8:  2.4613 -  2.3546 0.98   1360  146 0.1942 0.2812      5.4815      5.6845|
|  9:  2.3546 -  2.2642 0.98   1351  150 0.1808 0.2682      5.4132      5.6906|
| 10:  2.2642 -  2.1863 1.00   1350  147 0.1829 0.2736      5.3767      5.5878|
| 11:  2.1863 -  2.1181 0.98   1354  150 0.1793 0.2635      5.3104      5.6066|
| 12:  2.1181 -  2.0577 0.98   1348  148 0.1909 0.2708      5.2498      5.4296|
| 13:  2.0577 -  2.0037 0.65    875  103 0.1826 0.2612      5.1911      5.3467|
| 14:  2.0037 -  1.9549 0.14    201   16 0.1709 0.2388      5.1185      5.5288|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3489 -  4.6701  1480   166  0.92  11.14   0.95     0.93       9560.94|
|  2:  4.6701 -  3.7243  1420   155  0.93  11.32   1.03     1.01      14113.77|
|  3:  3.7243 -  3.2586  1382   153  0.88  18.05   1.06     1.06      19487.81|
|  4:  3.2586 -  2.9630  1409   158  0.83  23.32   1.03     0.98      22476.32|
|  5:  2.9630 -  2.7519  1363   157  0.82  24.86   1.02     1.00      19112.70|
|  6:  2.7519 -  2.5905  1375   148  0.80  26.59   0.99     0.90      16003.09|
|  7:  2.5905 -  2.4613  1362   162  0.81  25.60   1.01     0.95      13939.31|
|  8:  2.4613 -  2.3546  1360   146  0.81  25.66   1.00     0.95      13072.02|
|  9:  2.3546 -  2.2642  1351   150  0.80  26.05   1.00     0.91      11378.75|
| 10:  2.2642 -  2.1863  1350   147  0.80  26.97   1.01     0.96      11320.27|
| 11:  2.1863 -  2.1181  1354   150  0.81  26.04   0.99     0.91       9918.02|
| 12:  2.1181 -  2.0577  1348   148  0.79  27.53   0.99     0.94       9094.45|
| 13:  2.0577 -  2.0037   875   103  0.80  26.80   0.99     0.94       7983.02|
| 14:  2.0037 -  1.9549   201    16  0.83  24.03   0.95     0.92       6946.31|
|alpha:            min =        0.90 max =            1.06 mean =         0.96|
|beta:             min =     6946.31 max =        22476.32 mean =     13745.65|
|figures of merit: min =        0.00 max =            1.00 mean =         0.83|
|phase err.(work): min =        0.00 max =           89.98 mean =        22.85|
|phase err.(test): min =        0.00 max =           89.37 mean =        21.71|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.010)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.54  19.64    None  None   None       |
|    all(noH): 2823   0      0.00    109.54  19.64    None  None   None       |
|    Sol.    : 438    0      3.19    109.54  51.75    None  None   None       |
|    Mac.    : 2385   0      0.00    105.91  13.75    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:     0.003 -  10.956: 1237   |   5:    54.769 -  65.723:   95        |
|      1:    10.956 -  21.910:  883   |   6:    65.723 -  76.676:   77        |
|      2:    21.910 -  32.863:  237   |   7:    76.676 -  87.629:   50        |
|      3:    32.863 -  43.816:  122   |   8:    87.629 -  98.582:   24        |
|      4:    43.816 -  54.769:   93   |   9:    98.582 - 109.536:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 365         
Filter by distance & map next to the model:
   mapped sites are within: 0.714 - 5.772
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 361 from: 365
   mapped sites are within: 0.714 - 5.772

peak=    7.365 closest distance to " O   HOH Z 103 " =    1.209
peak=    6.537 closest distance to " O   HOH Z 390 " =    1.474
peak=    6.269 closest distance to " O   ASN A 285 " =    1.093
peak=    6.193 closest distance to " O   HOH Z 381 " =    1.432
peak=    5.843 closest distance to " O   HOH Z  41 " =    1.278
peak=    5.718 closest distance to " CB  ASN A  60 " =    0.968
peak=    5.655 closest distance to " NH1AARG A 145 " =    1.290
peak=    5.624 closest distance to " O   HOH Z  79 " =    1.208
peak=    5.411 closest distance to " CB  LYS A 290 " =    0.969
peak=    5.291 closest distance to " O   PRO A  54 " =    1.040
peak=    5.275 closest distance to " O   HOH Z 385 " =    1.322
peak=    5.193 closest distance to " O   HOH Z 245 " =    1.582
peak=    5.190 closest distance to " N   SER A  63 " =    1.064
peak=    5.109 closest distance to " O   HOH Z 360 " =    1.265
peak=    5.100 closest distance to " CG  PRO A  90 " =    1.386
peak=    5.099 closest distance to " O   HOH Z  13 " =    1.359
peak=    5.088 closest distance to " O   HOH Z 268 " =    1.105
peak=    5.035 closest distance to " O   HOH Z  46 " =    1.820
peak=    4.969 closest distance to " O   HOH Z 131 " =    1.548
peak=    4.955 closest distance to " OD2 ASP A  27 " =    0.851
peak=    4.950 closest distance to " O   HOH Z 120 " =    1.286
peak=    4.912 closest distance to " O  BHOH Z  74 " =    1.230
peak=    4.879 closest distance to " CB  SER A 216 " =    1.246
peak=    4.836 closest distance to " O   PRO A 198 " =    1.351
peak=    4.833 closest distance to " O   HOH Z 255 " =    1.131
peak=    4.814 closest distance to " O   HOH Z  63 " =    1.740
peak=    4.790 closest distance to " O   ASN A  60 " =    1.048
peak=    4.771 closest distance to " O   HOH Z 359 " =    1.881
peak=    4.766 closest distance to " O   HOH Z 375 " =    1.393
peak=    4.734 closest distance to " O   HOH Z 431 " =    1.825
peak=    4.733 closest distance to " O   HOH Z 117 " =    1.143
peak=    4.731 closest distance to " CZ  PHE A  16 " =    0.933
peak=    4.680 closest distance to " O   HOH Z  29 " =    1.762
peak=    4.679 closest distance to " O   HOH Z 424 " =    2.085
peak=    4.638 closest distance to " O   HOH Z 131 " =    2.258
peak=    4.630 closest distance to " NE2 GLN A  11 " =    1.417
peak=    4.597 closest distance to " O   HOH Z 396 " =    1.074
peak=    4.569 closest distance to " C   LEU A  25 " =    1.053
peak=    4.552 closest distance to " O   HOH Z 159 " =    1.052
peak=    4.546 closest distance to " O   HOH Z  11 " =    1.558
peak=    4.537 closest distance to " O   HOH Z 182 " =    1.477
peak=    4.496 closest distance to " O   HOH Z 399 " =    0.932
peak=    4.485 closest distance to " O   HOH Z 295 " =    2.104
peak=    4.484 closest distance to " O   PHE A  59 " =    0.922
peak=    4.438 closest distance to " OG  SER A  32 " =    1.117
peak=    4.424 closest distance to " NZ ALYS A 290 " =    1.262
peak=    4.417 closest distance to " CB  SER A  63 " =    1.780
peak=    4.415 closest distance to " OE1 GLN A  88 " =    1.097
peak=    4.398 closest distance to " O   HOH Z 417 " =    2.753
peak=    4.385 closest distance to " O   HOH Z  65 " =    2.050
peak=    4.363 closest distance to " N   ARG A  56 " =    0.998
peak=    4.360 closest distance to " O   HOH Z 416 " =    1.430
peak=    4.342 closest distance to " CA  PRO A  54 " =    1.346
peak=    4.335 closest distance to " O   HOH Z 333 " =    1.044
peak=    4.331 closest distance to " NH2 ARG A 269 " =    0.980
peak=    4.319 closest distance to " O   HOH Z 403 " =    2.430
peak=    4.300 closest distance to " O   HOH Z 287 " =    1.924
peak=    4.296 closest distance to " O   HOH Z 232 " =    2.103
peak=    4.292 closest distance to " O   HOH Z 130 " =    1.074
peak=    4.287 closest distance to " O   HOH Z 421 " =    2.811
peak=    4.279 closest distance to " CZ  PHE A 218 " =    1.240
peak=    4.273 closest distance to " CG2 THR A 221 " =    1.295
peak=    4.269 closest distance to " O   HOH Z 410 " =    1.729
peak=    4.263 closest distance to " O   HOH Z 190 " =    0.986
peak=    4.260 closest distance to " O   HOH Z   9 " =    2.858
peak=    4.228 closest distance to " O   HOH Z  54 " =    1.088
peak=    4.216 closest distance to " CA  TRP A  92 " =    1.399
peak=    4.209 closest distance to " O   HOH Z  66 " =    1.134
peak=    4.209 closest distance to " O   HOH Z  67 " =    1.605
peak=    4.197 closest distance to " O   HOH Z  92 " =    1.502
peak=    4.172 closest distance to " O   HOH Z  70 " =    1.243
peak=    4.148 closest distance to " CG  GLN A  55 " =    0.837
peak=    4.144 closest distance to " CB  ASN A  39 " =    1.039
peak=    4.114 closest distance to " N   ALA A 165 " =    1.302
peak=    4.114 closest distance to " N   GLN A  73 " =    1.092
peak=    4.098 closest distance to " CB  PHE A  61 " =    1.260
peak=    4.091 closest distance to " CB  SER A 210 " =    1.133
peak=    4.088 closest distance to " CB  TRP A 266 " =    1.012
peak=    4.073 closest distance to " OG  SER A 276 " =    1.062
peak=    4.063 closest distance to " CA  PRO A  54 " =    0.983
peak=    4.059 closest distance to " N   PHE A  59 " =    0.884
peak=    4.040 closest distance to " O   HOH Z 330 " =    1.179
peak=    4.035 closest distance to " O   HOH Z 144 " =    1.848
peak=    4.026 closest distance to " O   HOH Z 180 " =    2.185
peak=    3.992 closest distance to " O   HOH Z 422 " =    1.295
peak=    3.986 closest distance to " CB  ALA A  10 " =    1.233
peak=    3.973 closest distance to " O   HOH Z 183 " =    1.546
peak=    3.931 closest distance to " O   HOH Z 280 " =    1.249
peak=    3.924 closest distance to " O   HOH Z 126 " =    1.605
peak=    3.919 closest distance to " O   HOH Z 170 " =    1.469
peak=    3.913 closest distance to " O   HOH Z  69 " =    1.646
peak=    3.906 closest distance to " CB  PRO A  90 " =    1.188
peak=    3.901 closest distance to " CB  ASP A  50 " =    1.166
peak=    3.901 closest distance to " CE1 PHE A  16 " =    1.090
peak=    3.900 closest distance to " O   HOH Z  91 " =    2.372
peak=    3.898 closest distance to " CB  ALA A  43 " =    1.046
peak=    3.892 closest distance to " OE1 GLN A  55 " =    1.936
peak=    3.877 closest distance to " O   HOH Z 217 " =    2.905
peak=    3.871 closest distance to " CD2 PHE A  59 " =    2.088
peak=    3.861 closest distance to " C   HIS A 115 " =    0.989
peak=    3.861 closest distance to " O   HOH Z  33 " =    1.980
peak=    3.850 closest distance to " O   HOH Z 105 " =    1.276
peak=    3.847 closest distance to " CG  GLN A  88 " =    0.930
peak=    3.843 closest distance to " O   HOH Z 419 " =    2.154
peak=    3.842 closest distance to " O   HOH Z 155 " =    2.073
peak=    3.842 closest distance to " CB  SER A 276 " =    1.436
peak=    3.840 closest distance to " O   HOH Z 395 " =    1.425
peak=    3.838 closest distance to " O   HOH Z 233 " =    1.249
peak=    3.836 closest distance to " CE3 TRP A 274 " =    1.473
peak=    3.832 closest distance to " NH2 ARG A  24 " =    0.748
peak=    3.832 closest distance to " O   HOH Z  53 " =    2.144
peak=    3.826 closest distance to " O   HOH Z 369 " =    1.544
peak=    3.821 closest distance to " CG1 VAL A 296 " =    1.249
peak=    3.818 closest distance to " CB  VAL A 202 " =    1.579
peak=    3.811 closest distance to " CA  TYR A  30 " =    1.182
peak=    3.791 closest distance to " O   HOH Z 287 " =    2.039
peak=    3.789 closest distance to " O   HOH Z 112 " =    0.971
peak=    3.786 closest distance to " O   HOH Z 186 " =    1.316
peak=    3.772 closest distance to " O   HOH Z 181 " =    2.429
peak=    3.760 closest distance to " ND2 ASN A 285 " =    1.036
peak=    3.758 closest distance to " O   HOH Z 222 " =    1.756
peak=    3.756 closest distance to " NH2 ARG A  36 " =    1.306
peak=    3.753 closest distance to " CG1 VAL A 265 " =    1.019
peak=    3.750 closest distance to " O   HOH Z 303 " =    1.326
peak=    3.749 closest distance to " NE2 HIS A 207 " =    1.044
peak=    3.737 closest distance to " CG2BVAL A  41 " =    1.124
peak=    3.737 closest distance to " CB  ALA A 233 " =    1.193
peak=    3.733 closest distance to " N   TYR A  15 " =    1.173
peak=    3.731 closest distance to " O   HOH Z  77 " =    1.443
peak=    3.722 closest distance to " CA  VAL A 153 " =    0.922
peak=    3.721 closest distance to " CE1 PHE A 225 " =    1.088
peak=    3.719 closest distance to " CD ALYS A 290 " =    1.175
peak=    3.719 closest distance to " O   HOH Z 351 " =    1.030
peak=    3.714 closest distance to " O   HOH Z 248 " =    1.427
peak=    3.705 closest distance to " O   HOH Z 139 " =    1.500
peak=    3.688 closest distance to " CD2 LEU A   5 " =    1.968
peak=    3.685 closest distance to " CD  GLN A  55 " =    1.248
peak=    3.684 closest distance to " O   HOH Z 148 " =    2.188
peak=    3.678 closest distance to " O   HOH Z 158 " =    2.957
peak=    3.672 closest distance to " O   HOH Z 400 " =    0.867
peak=    3.667 closest distance to " O   ARG A  14 " =    1.007
peak=    3.667 closest distance to " CG  PRO A 198 " =    1.325
peak=    3.661 closest distance to " CB  ASP A 124 " =    0.967
peak=    3.658 closest distance to " O   HOH Z  97 " =    1.690
peak=    3.653 closest distance to " CB  SER A  62 " =    1.544
peak=    3.649 closest distance to " CA  ASN A  69 " =    0.925
peak=    3.649 closest distance to " O   HOH Z  39 " =    1.339
peak=    3.629 closest distance to " O   HOH Z 225 " =    2.077
peak=    3.624 closest distance to " CA  VAL A 125 " =    1.026
peak=    3.621 closest distance to " CD  ARG A  56 " =    0.990
peak=    3.618 closest distance to " CD2 LEU A 143 " =    1.507
peak=    3.615 closest distance to " O   GLN A  55 " =    1.512
peak=    3.615 closest distance to " CG2 VAL A 257 " =    1.094
peak=    3.610 closest distance to " C   SER A  62 " =    0.915
peak=    3.604 closest distance to " O   HOH Z 313 " =    2.136
peak=    3.598 closest distance to " O   HOH Z 181 " =    1.448
peak=    3.596 closest distance to " O   HOH Z 102 " =    1.362
peak=    3.580 closest distance to " O   HOH Z  88 " =    3.661
peak=    3.579 closest distance to " O   HOH Z 297 " =    2.510
peak=    3.577 closest distance to " O   HOH Z 189 " =    3.421
peak=    3.575 closest distance to " CA  ARG A  36 " =    1.235
peak=    3.575 closest distance to " N   GLN A 278 " =    0.918
peak=    3.573 closest distance to " ND2BASN A 224 " =    0.886
peak=    3.569 closest distance to " O   HOH Z 415 " =    1.101
peak=    3.568 closest distance to " O   HOH Z 126 " =    1.966
peak=    3.559 closest distance to " O   HOH Z 139 " =    2.703
peak=    3.553 closest distance to " CE  MET A  93 " =    1.679
peak=    3.551 closest distance to " O   HOH Z 383 " =    1.091
peak=    3.549 closest distance to " CZ3 TRP A 123 " =    1.622
peak=    3.549 closest distance to " OD1 ASP A 200 " =    1.457
peak=    3.544 closest distance to " O   HOH Z  59 " =    3.346
peak=    3.535 closest distance to " CB  LEU A  83 " =    0.901
peak=    3.533 closest distance to " CG1 ILE A 120 " =    1.215
peak=    3.527 closest distance to " O   GLY A 211 " =    1.117
peak=    3.526 closest distance to " NZ  LYS A 119 " =    2.421
peak=    3.523 closest distance to " O   HOH Z  49 " =    2.402
peak=    3.521 closest distance to " O   HOH Z 207 " =    1.197
peak=    3.519 closest distance to " N   ASN A 285 " =    0.852
peak=    3.519 closest distance to " O   HOH Z 257 " =    1.127
peak=    3.519 closest distance to " O   HOH Z  37 " =    1.291
peak=    3.518 closest distance to " O   HOH Z  58 " =    2.369
peak=    3.518 closest distance to " O   HOH Z 316 " =    3.226
peak=    3.516 closest distance to " O   HOH Z 293 " =    1.240
peak=    3.513 closest distance to " O   HOH Z   7 " =    2.606
peak=    3.512 closest distance to " CB  GLN A 223 " =    1.624
peak=    3.512 closest distance to " N   GLU A   2 " =    1.429
peak=    3.511 closest distance to " O   HOH Z 357 " =    1.140
peak=    3.494 closest distance to " O   HOH Z 220 " =    1.386
peak=    3.492 closest distance to " CB  ARG A 275 " =    1.248
peak=    3.491 closest distance to " O   HOH Z 401 " =    0.911
peak=    3.484 closest distance to " OD1 ASN A  45 " =    1.446
peak=    3.484 closest distance to " O   ASN A 142 " =    1.062
peak=    3.482 closest distance to " CE2 PHE A  61 " =    0.866
peak=    3.482 closest distance to " CD1 PHE A 283 " =    1.279
peak=    3.482 closest distance to " O   HOH Z 352 " =    2.084
peak=    3.479 closest distance to " O   HOH Z 276 " =    1.460
peak=    3.474 closest distance to " CB  TYR A 169 " =    0.714
peak=    3.468 closest distance to " O   HOH Z  76 " =    1.410
peak=    3.466 closest distance to " CD1 PHE A 208 " =    1.095
peak=    3.465 closest distance to " O   ASN A  60 " =    0.770
peak=    3.464 closest distance to " O   HOH Z 147 " =    1.366
peak=    3.457 closest distance to " CG2 ILE A 120 " =    1.103
peak=    3.456 closest distance to " N   GLY A 302 " =    1.012
peak=    3.450 closest distance to " ND2 ASN A  60 " =    2.791
peak=    3.449 closest distance to " O   HOH Z 350 " =    1.435
peak=    3.447 closest distance to " CG2 THR A 279 " =    1.319
peak=    3.442 closest distance to " CB  PHE A 225 " =    1.563
peak=    3.441 closest distance to " O   HOH Z 363 " =    1.356
peak=    3.432 closest distance to " N   TRP A  70 " =    1.088
peak=    3.432 closest distance to " N   VAL A 250 " =    0.999
peak=    3.425 closest distance to " O   HOH Z  53 " =    1.909
peak=    3.423 closest distance to " CE1 PHE A 208 " =    0.841
peak=    3.421 closest distance to " CB  ALA A 114 " =    0.854
peak=    3.417 closest distance to " O   HOH Z 135 " =    1.211
peak=    3.412 closest distance to " O   HOH Z 106 " =    3.870
peak=    3.401 closest distance to " O   HOH Z 278 " =    1.037
peak=    3.400 closest distance to " NZ  LYS A 119 " =    1.942
peak=    3.398 closest distance to " CG2 ILE A 239 " =    1.107
peak=    3.394 closest distance to " N   SER A 210 " =    1.053
peak=    3.392 closest distance to " CE3 TRP A 150 " =    1.223
peak=    3.390 closest distance to " CG  PRO A 243 " =    1.152
peak=    3.390 closest distance to " OD1 ASN A 249 " =    1.116
peak=    3.386 closest distance to " CB  SER A 271 " =    1.258
peak=    3.386 closest distance to " O   HOH Z 153 " =    3.389
peak=    3.384 closest distance to " O   HOH Z  24 " =    2.093
peak=    3.381 closest distance to " O   HOH Z 427 " =    1.243
peak=    3.378 closest distance to " O   HOH Z 427 " =    2.298
peak=    3.376 closest distance to " C   ASN A 209 " =    1.568
peak=    3.376 closest distance to " O   HOH Z 238 " =    2.093
peak=    3.375 closest distance to " CD1AILE A 234 " =    1.084
peak=    3.371 closest distance to " CG  ASN A 252 " =    1.368
peak=    3.371 closest distance to " O   HOH Z 362 " =    2.260
peak=    3.369 closest distance to " CB  THR A   4 " =    1.306
peak=    3.367 closest distance to " O   HOH Z 438 " =    2.842
peak=    3.365 closest distance to " O   HOH Z  78 " =    1.863
peak=    3.359 closest distance to " CB  GLU A 128 " =    1.101
peak=    3.359 closest distance to " O   GLY A 302 " =    1.631
peak=    3.355 closest distance to " O   HOH Z 171 " =    1.265
peak=    3.353 closest distance to " NE2 GLN A 240 " =    1.178
peak=    3.353 closest distance to " CA  GLU A 152 " =    1.064
peak=    3.352 closest distance to " CE3 TRP A  85 " =    0.971
peak=    3.352 closest distance to " CD  LYS A  76 " =    1.760
peak=    3.350 closest distance to " CB  TRP A 274 " =    1.128
peak=    3.343 closest distance to " CB  GLU A 152 " =    1.201
peak=    3.342 closest distance to " O   VAL A 125 " =    1.601
peak=    3.335 closest distance to " O   HOH Z 175 " =    4.024
peak=    3.330 closest distance to " O   HOH Z 327 " =    1.315
peak=    3.329 closest distance to " O   HOH Z 184 " =    1.791
peak=    3.328 closest distance to " O   HOH Z 346 " =    1.267
peak=    3.320 closest distance to " CA  ILE A 234 " =    1.271
peak=    3.313 closest distance to " ND2 ASN A 249 " =    0.757
peak=    3.311 closest distance to " NE2 GLN A  89 " =    1.462
peak=    3.308 closest distance to " O   HOH Z 239 " =    1.712
peak=    3.308 closest distance to " CB  SER A 273 " =    1.264
peak=    3.308 closest distance to " CB  ASN A 285 " =    1.127
peak=    3.306 closest distance to " O   HOH Z 389 " =    2.997
peak=    3.299 closest distance to " O   HOH Z 128 " =    1.740
peak=    3.298 closest distance to " CE2 PHE A  61 " =    1.079
peak=    3.296 closest distance to " CB  ARG A  66 " =    0.893
peak=    3.296 closest distance to " O   HOH Z 411 " =    3.278
peak=    3.294 closest distance to " N   GLU A  53 " =    2.004
peak=    3.294 closest distance to " O   HOH Z  32 " =    2.149
peak=    3.294 closest distance to " ND2 ASN A 249 " =    1.913
peak=    3.294 closest distance to " N   PHE A 130 " =    1.313
peak=    3.293 closest distance to " CA  GLY A 136 " =    0.998
peak=    3.291 closest distance to " CG2 VAL A 232 " =    1.274
peak=    3.291 closest distance to " CB  GLN A  89 " =    1.145
peak=    3.290 closest distance to " OE1 GLU A  37 " =    1.499
peak=    3.284 closest distance to " CA  ALA A 104 " =    1.114
peak=    3.284 closest distance to " CB  ALA A 114 " =    1.589
peak=    3.283 closest distance to " CG  PRO A 280 " =    1.136
peak=    3.279 closest distance to " O   HOH Z 313 " =    1.813
peak=    3.279 closest distance to " CA  ASN A 284 " =    0.984
peak=    3.275 closest distance to " O   HOH Z  51 " =    2.224
peak=    3.274 closest distance to " CG  LEU A 167 " =    1.467
peak=    3.274 closest distance to " CA  ALA A 299 " =    1.013
peak=    3.274 closest distance to " CA  GLY A 287 " =    1.538
peak=    3.269 closest distance to " OE2 GLU A  53 " =    0.759
peak=    3.267 closest distance to " O   HOH Z 143 " =    1.424
peak=    3.260 closest distance to " CD  ARG A  79 " =    1.179
peak=    3.260 closest distance to " CB  SER A  63 " =    1.265
peak=    3.257 closest distance to " N   CYS A 260 " =    1.148
peak=    3.247 closest distance to " CB  SER A   3 " =    1.683
peak=    3.245 closest distance to " OE1 GLN A 240 " =    1.670
peak=    3.245 closest distance to " O   HOH Z 284 " =    1.934
peak=    3.244 closest distance to " C   PHE A 208 " =    1.109
peak=    3.242 closest distance to " OE1 GLN A 278 " =    1.233
peak=    3.242 closest distance to " O   HOH Z 407 " =    2.122
peak=    3.242 closest distance to " O   HOH Z 368 " =    3.330
peak=    3.237 closest distance to " CA  GLY A  57 " =    1.429
peak=    3.236 closest distance to " O   HOH Z 144 " =    1.929
peak=    3.235 closest distance to " CD  ARG A 195 " =    3.402
peak=    3.235 closest distance to " O   HOH Z  22 " =    1.628
peak=    3.231 closest distance to " CD  ARG A 259 " =    1.388
peak=    3.231 closest distance to " CD1 LEU A 228 " =    1.830
peak=    3.230 closest distance to " CA  ARG A 195 " =    1.508
peak=    3.225 closest distance to " CB  TRP A 179 " =    1.323
peak=    3.224 closest distance to " CB  VAL A 230 " =    1.117
peak=    3.222 closest distance to " CA  ILE A 263 " =    1.230
peak=    3.219 closest distance to " O   THR A 251 " =    1.150
peak=    3.218 closest distance to " CB  TRP A 150 " =    0.956
peak=    3.217 closest distance to " O   HOH Z 349 " =    1.950
peak=    3.214 closest distance to " O   HOH Z 135 " =    1.812
peak=    3.213 closest distance to " NZ  LYS A 166 " =    1.093
peak=    3.209 closest distance to " CH2 TRP A 274 " =    2.272
peak=    3.208 closest distance to " O   HOH Z 287 " =    1.990
peak=    3.205 closest distance to " O   HOH Z 149 " =    2.294
peak=    3.204 closest distance to " CZ2 TRP A 150 " =    1.372
peak=    3.203 closest distance to " C   GLN A  73 " =    1.111
peak=    3.202 closest distance to " CB  THR A 235 " =    1.240
peak=    3.198 closest distance to " O   HOH Z 213 " =    2.086
peak=    3.195 closest distance to " C   LYS A  76 " =    1.093
peak=    3.194 closest distance to " NH2AARG A 190 " =    2.104
peak=    3.192 closest distance to " CB  ASN A 187 " =    0.862
peak=    3.190 closest distance to " N   ARG A  66 " =    1.192
peak=    3.188 closest distance to " CD  LYS A 166 " =    1.619
peak=    3.185 closest distance to " O   HOH Z  52 " =    1.276
peak=    3.185 closest distance to " O   HOH Z 183 " =    1.583
peak=    3.183 closest distance to " O   HOH Z 389 " =    2.509
peak=    3.182 closest distance to " O   HOH Z  30 " =    1.872
peak=    3.180 closest distance to " CD2 TRP A 179 " =    2.020
peak=    3.179 closest distance to " NH2BARG A 190 " =    1.285
peak=    3.177 closest distance to " O   HOH Z 325 " =    2.128
peak=    3.176 closest distance to " O   HOH Z  69 " =    1.228
peak=    3.173 closest distance to " O   HOH Z 189 " =    3.712
peak=    3.171 closest distance to " O   HOH Z 212 " =    2.044
peak=    3.168 closest distance to " O   HOH Z 153 " =    4.019
peak=    3.168 closest distance to " CA  SER A  12 " =    1.459
peak=    3.167 closest distance to " CG  GLU A  53 " =    0.884
peak=    3.166 closest distance to " O   HOH Z 244 " =    1.594
peak=    3.159 closest distance to " O   HOH Z 194 " =    1.408
peak=    3.155 closest distance to " O   HOH Z  91 " =    2.462
peak=    3.143 closest distance to " CA  SER A 271 " =    0.846
peak=    3.141 closest distance to " O   HOH Z 368 " =    1.065
peak=    3.135 closest distance to " O   ALA A 291 " =    1.714
peak=    3.135 closest distance to " CA  ASP A 124 " =    0.888
peak=    3.133 closest distance to " OD2 ASP A 286 " =    2.893
peak=    3.131 closest distance to " O   HOH Z 219 " =    5.126
peak=    3.129 closest distance to " OD2 ASP A  50 " =    1.053
peak=    3.121 closest distance to " OD1 ASN A 285 " =    1.189
peak=    3.114 closest distance to " CB  ALA A 114 " =    1.013
peak=    3.112 closest distance to " O   VAL A 121 " =    1.103
peak=    3.112 closest distance to " CA  ASP A 140 " =    1.623
peak=    3.112 closest distance to " CB  GLN A 103 " =    1.191
peak=    3.106 closest distance to " CD  PRO A 243 " =    1.676
peak=    3.104 closest distance to " O   HOH Z 180 " =    2.063
peak=    3.103 closest distance to " O   TRP A  70 " =    1.237
peak=    3.102 closest distance to " O   HOH Z 277 " =    3.281
peak=    3.101 closest distance to " CB  ALA A 299 " =    1.602
peak=    3.100 closest distance to " O   HOH Z  89 " =    1.958
peak=    3.095 closest distance to " NH1 ARG A  36 " =    0.953
peak=    3.091 closest distance to " CB  ASP A  27 " =    0.938
peak=    3.089 closest distance to " N   TRP A  85 " =    0.818
peak=    3.081 closest distance to " CD2 HIS A  86 " =    0.957
peak=    3.070 closest distance to " C   VAL A  72 " =    1.140
peak=    3.069 closest distance to " CG2 ILE A 106 " =    1.027
peak=    3.069 closest distance to " CG1 VAL A 125 " =    2.246
peak=    3.052 closest distance to " O   THR A 182 " =    1.737
peak=    3.048 closest distance to " O   HOH Z 200 " =    5.772
peak=    3.037 closest distance to " O   HOH Z  83 " =    1.157
peak=    3.034 closest distance to " NH1 ARG A  79 " =    0.988

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 238         
Filter by distance & map next to the model:
   mapped sites are within: 0.416 - 5.795
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 234 from: 238
   mapped sites are within: 0.723 - 5.795

peak=   -5.006 closest distance to " N   PRO A  54 " =    1.006
peak=   -4.989 closest distance to " O   ASN A 285 " =    1.051
peak=   -4.820 closest distance to " OG  SER A  63 " =    1.065
peak=   -4.771 closest distance to " C   PHE A  61 " =    0.901
peak=   -4.682 closest distance to " CB  ASN A 285 " =    1.963
peak=   -4.616 closest distance to " CB  GLN A  55 " =    1.213
peak=   -4.562 closest distance to " O   HOH Z  84 " =    1.188
peak=   -4.276 closest distance to " CA  ILE A 120 " =    1.021
peak=   -4.262 closest distance to " O   TRP A  70 " =    1.364
peak=   -4.226 closest distance to " CA  ARG A  56 " =    0.925
peak=   -4.210 closest distance to " O   VAL A 125 " =    2.264
peak=   -4.201 closest distance to " O   HOH Z 401 " =    1.004
peak=   -4.195 closest distance to " O   ALA A  10 " =    1.496
peak=   -4.173 closest distance to " CA  GLY A 203 " =    2.457
peak=   -4.140 closest distance to " OE1 GLU A  44 " =    1.540
peak=   -4.104 closest distance to " N   ARG A  66 " =    1.139
peak=   -4.055 closest distance to " O   HOH Z 313 " =    1.236
peak=   -4.040 closest distance to " C   ASN A  60 " =    1.130
peak=   -4.035 closest distance to " O   PRO A 198 " =    1.193
peak=   -4.024 closest distance to " N   ARG A 275 " =    1.298
peak=   -4.002 closest distance to " OG  SER A  97 " =    1.746
peak=   -3.990 closest distance to " CB  PHE A  61 " =    1.181
peak=   -3.970 closest distance to " O   HOH Z  83 " =    1.127
peak=   -3.957 closest distance to " C   HIS A 108 " =    1.268
peak=   -3.935 closest distance to " C   PHE A  59 " =    1.022
peak=   -3.933 closest distance to " CA  GLY A 241 " =    2.302
peak=   -3.904 closest distance to " N   ARG A 156 " =    1.156
peak=   -3.899 closest distance to " O   HOH Z 102 " =    1.951
peak=   -3.896 closest distance to " CA  ASN A 110 " =    0.981
peak=   -3.891 closest distance to " O   HOH Z 181 " =    1.024
peak=   -3.877 closest distance to " N   GLU A 277 " =    1.485
peak=   -3.876 closest distance to " O   HOH Z  54 " =    1.046
peak=   -3.875 closest distance to " O   HOH Z  32 " =    1.373
peak=   -3.862 closest distance to " CG  GLN A  55 " =    1.051
peak=   -3.846 closest distance to " O   GLN A 240 " =    3.157
peak=   -3.832 closest distance to " CB  TYR A  68 " =    0.944
peak=   -3.819 closest distance to " CG  MET A 105 " =    0.993
peak=   -3.810 closest distance to " O   HOH Z 385 " =    1.112
peak=   -3.805 closest distance to " O   HOH Z 231 " =    0.723
peak=   -3.805 closest distance to " O   HOH Z 111 " =    1.880
peak=   -3.799 closest distance to " O   HOH Z 368 " =    1.943
peak=   -3.794 closest distance to " N   ALA A  43 " =    2.479
peak=   -3.791 closest distance to " O   HOH Z 133 " =    1.272
peak=   -3.751 closest distance to " CB  GLN A  88 " =    1.465
peak=   -3.751 closest distance to " O   GLN A  58 " =    0.898
peak=   -3.748 closest distance to " N   SER A  26 " =    0.941
peak=   -3.748 closest distance to " NH2AARG A 275 " =    5.795
peak=   -3.741 closest distance to " O   HOH Z  37 " =    1.599
peak=   -3.738 closest distance to " ND2 ASN A 209 " =    1.836
peak=   -3.735 closest distance to " C   SER A  62 " =    1.225
peak=   -3.732 closest distance to " CD1 TYR A 247 " =    2.631
peak=   -3.730 closest distance to " CD2 TYR A 293 " =    1.919
peak=   -3.730 closest distance to " O   HOH Z 242 " =    1.612
peak=   -3.728 closest distance to " CG BLYS A 290 " =    0.865
peak=   -3.700 closest distance to " CD1 TYR A 214 " =    1.539
peak=   -3.696 closest distance to " O   GLY A  80 " =    2.531
peak=   -3.695 closest distance to " OG  SER A  32 " =    0.891
peak=   -3.666 closest distance to " C   ILE A 239 " =    1.745
peak=   -3.666 closest distance to " CA  SER A  63 " =    1.176
peak=   -3.659 closest distance to " CB  TRP A  85 " =    1.839
peak=   -3.658 closest distance to " O   HOH Z 368 " =    1.593
peak=   -3.652 closest distance to " O   SER A  26 " =    1.120
peak=   -3.651 closest distance to " O   ASP A 191 " =    1.930
peak=   -3.644 closest distance to " NE2 GLN A 223 " =    1.467
peak=   -3.636 closest distance to " O   THR A 178 " =    1.225
peak=   -3.627 closest distance to " CD  ARG A  66 " =    1.353
peak=   -3.620 closest distance to " CZ  ARG A  24 " =    2.056
peak=   -3.617 closest distance to " OG1 THR A 157 " =    1.446
peak=   -3.616 closest distance to " CA  GLY A 133 " =    2.071
peak=   -3.609 closest distance to " O   HOH Z 389 " =    2.555
peak=   -3.604 closest distance to " CD  GLN A  55 " =    0.981
peak=   -3.594 closest distance to " CG2 ILE A 120 " =    1.402
peak=   -3.583 closest distance to " O   HOH Z 413 " =    3.538
peak=   -3.568 closest distance to " CA  HIS A 207 " =    1.090
peak=   -3.554 closest distance to " O   HOH Z  14 " =    1.401
peak=   -3.545 closest distance to " OE2 GLU A 152 " =    1.167
peak=   -3.541 closest distance to " NH1 ARG A  36 " =    0.928
peak=   -3.540 closest distance to " O   HOH Z 257 " =    1.087
peak=   -3.530 closest distance to " OD1 ASN A  39 " =    2.124
peak=   -3.529 closest distance to " C   ASP A  50 " =    1.429
peak=   -3.517 closest distance to " CG2 ILE A 151 " =    2.545
peak=   -3.511 closest distance to " O   GLY A  23 " =    0.935
peak=   -3.509 closest distance to " O   HOH Z 174 " =    2.798
peak=   -3.508 closest distance to " CB  ALA A   9 " =    2.701
peak=   -3.498 closest distance to " C   PRO A  54 " =    1.333
peak=   -3.493 closest distance to " O   HOH Z  70 " =    2.071
peak=   -3.490 closest distance to " CB  PHE A 130 " =    1.095
peak=   -3.490 closest distance to " OE1 GLN A 278 " =    1.208
peak=   -3.486 closest distance to " SG  CYS A 254 " =    3.255
peak=   -3.484 closest distance to " C   SER A  63 " =    1.173
peak=   -3.482 closest distance to " C   VAL A  72 " =    0.850
peak=   -3.480 closest distance to " CZ3 TRP A 179 " =    1.282
peak=   -3.478 closest distance to " CZ  TYR A 169 " =    1.754
peak=   -3.477 closest distance to " CB  ASP A  27 " =    1.251
peak=   -3.475 closest distance to " O   HOH Z 163 " =    1.485
peak=   -3.467 closest distance to " O   HOH Z   2 " =    1.529
peak=   -3.460 closest distance to " O   HOH Z 139 " =    2.711
peak=   -3.459 closest distance to " O   HOH Z 179 " =    1.819
peak=   -3.456 closest distance to " CG2 ILE A 263 " =    2.378
peak=   -3.454 closest distance to " O   HOH Z 438 " =    1.667
peak=   -3.450 closest distance to " O   HOH Z 404 " =    1.228
peak=   -3.450 closest distance to " O   HOH Z 348 " =    2.082
peak=   -3.449 closest distance to " O   HOH Z 381 " =    1.332
peak=   -3.445 closest distance to " CB  ALA A 291 " =    2.171
peak=   -3.444 closest distance to " CG1 VAL A 125 " =    1.738
peak=   -3.432 closest distance to " O   HOH Z  41 " =    1.733
peak=   -3.430 closest distance to " O   HOH Z  49 " =    1.250
peak=   -3.427 closest distance to " O   HOH Z  52 " =    2.417
peak=   -3.426 closest distance to " NZ  LYS A 166 " =    1.873
peak=   -3.423 closest distance to " O   HOH Z 417 " =    2.739
peak=   -3.417 closest distance to " O   ASN A  69 " =    0.975
peak=   -3.417 closest distance to " O   GLY A 203 " =    2.318
peak=   -3.415 closest distance to " CB  ALA A  43 " =    2.638
peak=   -3.412 closest distance to " O   HOH Z 406 " =    2.111
peak=   -3.407 closest distance to " CG1 VAL A 265 " =    2.483
peak=   -3.403 closest distance to " O   HOH Z 416 " =    2.250
peak=   -3.403 closest distance to " CA  ASN A  69 " =    1.048
peak=   -3.403 closest distance to " CG  GLN A  88 " =    0.850
peak=   -3.400 closest distance to " OG  SER A  87 " =    1.826
peak=   -3.392 closest distance to " OD2 ASP A 272 " =    1.622
peak=   -3.387 closest distance to " CD2 HIS A 207 " =    1.491
peak=   -3.384 closest distance to " O   HOH Z  28 " =    1.050
peak=   -3.383 closest distance to " O   HOH Z 417 " =    1.360
peak=   -3.374 closest distance to " CD  ARG A 219 " =    2.653
peak=   -3.372 closest distance to " O   HOH Z 174 " =    3.003
peak=   -3.370 closest distance to " ND2 ASN A 285 " =    1.420
peak=   -3.353 closest distance to " O   HOH Z  99 " =    2.914
peak=   -3.350 closest distance to " SG BCYS A 201 " =    2.477
peak=   -3.348 closest distance to " ND2 ASN A  60 " =    3.966
peak=   -3.343 closest distance to " CB  ALA A 161 " =    1.737
peak=   -3.341 closest distance to " O   HOH Z 131 " =    1.138
peak=   -3.341 closest distance to " N   GLY A 136 " =    1.244
peak=   -3.340 closest distance to " CD1 TRP A 274 " =    1.212
peak=   -3.333 closest distance to " O   SER A  62 " =    1.062
peak=   -3.332 closest distance to " O   HOH Z 358 " =    3.428
peak=   -3.326 closest distance to " ND2 ASN A 285 " =    2.151
peak=   -3.325 closest distance to " O   HOH Z 268 " =    0.971
peak=   -3.323 closest distance to " O   HOH Z 109 " =    2.529
peak=   -3.322 closest distance to " CD  ARG A 156 " =    2.042
peak=   -3.322 closest distance to " O   TYR A  15 " =    2.160
peak=   -3.320 closest distance to " O   HOH Z  60 " =    1.297
peak=   -3.316 closest distance to " O   HOH Z 278 " =    1.137
peak=   -3.315 closest distance to " O   SER A 273 " =    1.034
peak=   -3.315 closest distance to " O   HOH Z  79 " =    1.303
peak=   -3.310 closest distance to " NE2 GLN A 194 " =    1.915
peak=   -3.310 closest distance to " O   HOH Z 127 " =    1.692
peak=   -3.308 closest distance to " CZ  ARG A  36 " =    1.861
peak=   -3.306 closest distance to " OG BSER A 164 " =    1.430
peak=   -3.298 closest distance to " O   HOH Z 403 " =    1.660
peak=   -3.292 closest distance to " OD2 ASP A 140 " =    1.180
peak=   -3.292 closest distance to " CZ  PHE A  16 " =    0.832
peak=   -3.290 closest distance to " CE3 TRP A  70 " =    1.761
peak=   -3.279 closest distance to " CG1 VAL A  78 " =    2.492
peak=   -3.278 closest distance to " O   HOH Z  67 " =    1.110
peak=   -3.276 closest distance to " O   HOH Z 386 " =    1.715
peak=   -3.274 closest distance to " O   LYS A 193 " =    1.567
peak=   -3.268 closest distance to " O   HOH Z 336 " =    5.424
peak=   -3.265 closest distance to " NH2 ARG A  66 " =    2.121
peak=   -3.261 closest distance to " O   HOH Z 426 " =    1.664
peak=   -3.261 closest distance to " ND2 ASN A  45 " =    2.920
peak=   -3.261 closest distance to " NH2 ARG A  79 " =    2.000
peak=   -3.260 closest distance to " O   HOH Z 420 " =    2.774
peak=   -3.259 closest distance to " CZ  PHE A 225 " =    1.292
peak=   -3.257 closest distance to " O   ALA A 100 " =    1.442
peak=   -3.250 closest distance to " CD  LYS A 166 " =    2.540
peak=   -3.242 closest distance to " SD  MET A  40 " =    1.945
peak=   -3.240 closest distance to " NH1 ARG A 195 " =    0.804
peak=   -3.231 closest distance to " O   HOH Z 205 " =    0.911
peak=   -3.230 closest distance to " O   HOH Z 108 " =    1.376
peak=   -3.229 closest distance to " CG2 THR A  18 " =    1.365
peak=   -3.228 closest distance to " N   THR A  29 " =    1.277
peak=   -3.225 closest distance to " N   ARG A 138 " =    1.792
peak=   -3.224 closest distance to " O   SER A  99 " =    1.355
peak=   -3.218 closest distance to " O   HOH Z 396 " =    1.030
peak=   -3.216 closest distance to " O   HOH Z  97 " =    1.928
peak=   -3.215 closest distance to " O   HOH Z 216 " =    1.335
peak=   -3.215 closest distance to " O   HOH Z  10 " =    0.970
peak=   -3.213 closest distance to " CG2BVAL A  41 " =    1.338
peak=   -3.208 closest distance to " O   HOH Z 105 " =    2.216
peak=   -3.205 closest distance to " ND2 ASN A 285 " =    2.272
peak=   -3.205 closest distance to " CE2 TYR A  30 " =    2.404
peak=   -3.202 closest distance to " N   LEU A 282 " =    2.401
peak=   -3.202 closest distance to " CB  ASP A 132 " =    2.311
peak=   -3.201 closest distance to " O   HOH Z 261 " =    1.201
peak=   -3.200 closest distance to " OG BSER A 134 " =    2.183
peak=   -3.193 closest distance to " O   HOH Z 387 " =    0.874
peak=   -3.193 closest distance to " CA  GLY A  98 " =    1.983
peak=   -3.189 closest distance to " O   HOH Z 212 " =    1.192
peak=   -3.183 closest distance to " O   HOH Z 211 " =    2.530
peak=   -3.182 closest distance to " NE1 TRP A 179 " =    1.213
peak=   -3.181 closest distance to " O   HOH Z 378 " =    1.728
peak=   -3.176 closest distance to " O   HOH Z  24 " =    1.014
peak=   -3.175 closest distance to " CB  HIS A  86 " =    1.135
peak=   -3.174 closest distance to " CZ  PHE A  38 " =    2.528
peak=   -3.169 closest distance to " O   HOH Z 362 " =    4.339
peak=   -3.160 closest distance to " O   HOH Z 358 " =    1.352
peak=   -3.159 closest distance to " NH1 ARG A 259 " =    1.906
peak=   -3.154 closest distance to " CG  ARG A 139 " =    1.731
peak=   -3.151 closest distance to " O   HOH Z 434 " =    4.320
peak=   -3.148 closest distance to " O   SER A  62 " =    1.561
peak=   -3.146 closest distance to " CD2 TYR A 116 " =    2.240
peak=   -3.142 closest distance to " O   HOH Z 323 " =    1.859
peak=   -3.140 closest distance to " O   HOH Z 400 " =    0.951
peak=   -3.136 closest distance to " CA  MET A 113 " =    0.980
peak=   -3.134 closest distance to " O   HOH Z 407 " =    3.278
peak=   -3.134 closest distance to " CA  HIS A  86 " =    2.279
peak=   -3.125 closest distance to " O   HOH Z 210 " =    2.004
peak=   -3.121 closest distance to " N   GLN A 223 " =    1.978
peak=   -3.118 closest distance to " CG2 THR A 221 " =    2.343
peak=   -3.117 closest distance to " O   HOH Z 415 " =    1.049
peak=   -3.117 closest distance to " O   HOH Z 118 " =    1.729
peak=   -3.113 closest distance to " N   SER A  26 " =    1.025
peak=   -3.103 closest distance to " O   HOH Z 131 " =    3.847
peak=   -3.103 closest distance to " N   GLY A 287 " =    0.913
peak=   -3.101 closest distance to " O   HOH Z 255 " =    0.935
peak=   -3.100 closest distance to " CE  MET A 113 " =    1.093
peak=   -3.099 closest distance to " O   GLU A  44 " =    2.517
peak=   -3.098 closest distance to " CZ2 TRP A  92 " =    2.889
peak=   -3.096 closest distance to " OE1 GLN A 183 " =    1.891
peak=   -3.090 closest distance to " CB  GLN A 144 " =    1.101
peak=   -3.086 closest distance to " O   HOH Z  69 " =    1.286
peak=   -3.075 closest distance to " CG2 THR A 178 " =    2.091
peak=   -3.070 closest distance to " O   SER A  87 " =    2.098
peak=   -3.067 closest distance to " O   HOH Z 152 " =    1.641
peak=   -3.067 closest distance to " O   GLY A 118 " =    1.085
peak=   -3.059 closest distance to " O   HOH Z 282 " =    4.337
peak=   -3.056 closest distance to " CA  SER A 288 " =    1.521
peak=   -3.048 closest distance to " CD2 LEU A 167 " =    2.118
peak=   -3.048 closest distance to " O   HOH Z 390 " =    2.767
peak=   -3.038 closest distance to " O   ASN A 209 " =    1.915
peak=   -3.030 closest distance to " O   HOH Z  52 " =    0.931
peak=   -3.022 closest distance to " CD2 LEU A  96 " =    2.449
peak=   -3.019 closest distance to " O   HOH Z  59 " =    3.434
peak=   -3.011 closest distance to " OD2 ASP A 171 " =    2.408

================= 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    :  0.5078 0.5116   6.313220e+00   6.305061e+00
   1_bss:  0.5016 0.5088   6.313499e+00   6.304797e+00
   1_xyz:  0.4298 0.4820   6.227681e+00   6.274494e+00
   1_adp:  0.3968 0.4844   6.200943e+00   6.278577e+00
   1_occ:  0.3962 0.4853   6.200830e+00   6.278827e+00
   2_bss:  0.3968 0.4846   6.202311e+00   6.278365e+00
   2_xyz:  0.3433 0.4286   6.093084e+00   6.210225e+00
   2_adp:  0.3205 0.4248   6.064639e+00   6.201845e+00
   2_occ:  0.3203 0.4243   6.063966e+00   6.201542e+00
   3_bss:  0.3205 0.4239   6.063007e+00   6.200127e+00
   3_xyz:  0.2703 0.3581   5.923755e+00   6.098474e+00
   3_adp:  0.2497 0.3392   5.874514e+00   6.063713e+00
   3_occ:  0.2496 0.3389   5.873636e+00   6.062923e+00
   4_bss:  0.2495 0.3387   5.871813e+00   6.061446e+00
   4_xyz:  0.2188 0.2926   5.748094e+00   5.949010e+00
   4_adp:  0.2028 0.2757   5.694516e+00   5.902045e+00
   4_occ:  0.2028 0.2755   5.693740e+00   5.901382e+00
   5_bss:  0.2028 0.2755   5.692015e+00   5.900352e+00
   5_xyz:  0.1750 0.2405   5.551054e+00   5.782369e+00
   5_adp:  0.1642 0.2314   5.506171e+00   5.745041e+00
   5_occ:  0.1641 0.2313   5.505103e+00   5.743726e+00
   5_bss:  0.1646 0.2308   5.503506e+00   5.741093e+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:  0.332  67.384   0.134  -0.219   1.437  -0.000   0.000   0.000
   1_xyz:  0.332  67.384   0.134  -0.219   1.437  -0.000   0.000   0.000
   1_adp:  0.332  67.384   0.134  -0.219   1.437  -0.000   0.000   0.000
   1_occ:  0.332  67.384   0.134  -0.219   1.437  -0.000   0.000   0.000
   2_bss:  0.379 105.310   0.134  -0.219   1.437  -0.000   0.000   0.000
   2_xyz:  0.379 105.310   0.134  -0.219   1.437  -0.000   0.000   0.000
   2_adp:  0.379 105.310   0.134  -0.219   1.437  -0.000   0.000   0.000
   2_occ:  0.379 105.310   0.134  -0.219   1.437  -0.000   0.000   0.000
   3_bss:  0.371  99.284   0.305  -0.708   1.169  -0.000   0.000   0.000
   3_xyz:  0.371  99.284   0.305  -0.708   1.169  -0.000   0.000   0.000
   3_adp:  0.371  99.284   0.305  -0.708   1.169  -0.000   0.000   0.000
   3_occ:  0.371  99.284   0.305  -0.708   1.169  -0.000   0.000   0.000
   4_bss:  0.361  92.370  -1.002  -1.475   0.474  -0.000   0.000   0.000
   4_xyz:  0.361  92.370  -1.002  -1.475   0.474  -0.000   0.000   0.000
   4_adp:  0.361  92.370  -1.002  -1.475   0.474  -0.000   0.000   0.000
   4_occ:  0.361  92.370  -1.002  -1.475   0.474  -0.000   0.000   0.000
   5_bss:  0.337  80.000  -1.302  -2.024   0.113  -0.000   0.000   0.000
   5_xyz:  0.337  80.000  -1.302  -2.024   0.113  -0.000   0.000   0.000
   5_adp:  0.337  80.000  -1.302  -2.024   0.113  -0.000   0.000   0.000
   5_occ:  0.337  80.000  -1.302  -2.024   0.113  -0.000   0.000   0.000
   5_bss:  0.334  80.003  -1.149  -2.109   0.160  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  68.481 0.2827  0.3923    91693.406
   1_bss:  68.395 0.2831  0.4096    91672.934
   1_xyz:  59.190 0.4030  0.5736    74976.113
   1_adp:  59.760 0.3952  0.5799    76505.155
   1_occ:  59.761 0.3952  0.5795    76586.545
   2_bss:  59.700 0.3959  0.5805    76413.689
   2_xyz:  49.778 0.5212  0.7541    54817.992
   2_adp:  48.152 0.5418  0.7697    52673.376
   2_occ:  48.112 0.5423  0.7700    52566.152
   3_bss:  47.991 0.5436  0.7668    52223.830
   3_xyz:  39.248 0.6498  0.8958    36490.451
   3_adp:  36.698 0.6803  0.9054    32558.554
   3_occ:  36.660 0.6806  0.9057    32457.832
   4_bss:  36.516 0.6822  0.8793    32207.064
   4_xyz:  30.690 0.7480  0.9373    23182.766
   4_adp:  28.481 0.7731  0.9400    20534.805
   4_occ:  28.467 0.7732  0.9396    20493.217
   5_bss:  28.417 0.7736  0.9267    20402.310
   5_xyz:  24.211 0.8181  0.9586    15090.059
   5_adp:  22.843 0.8329  0.9555    13898.925
   5_occ:  22.807 0.8332  0.9555    13869.281
   5_bss:  22.736 0.8337  0.9572    13748.396
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.108   1.8408e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.108   1.8408e-01
   1_xyz:   1.665  0.012  0.111 16.930  0.007  4.107   1.6831e-01
   1_adp:   1.665  0.012  0.111 16.930  0.007  4.107   1.6831e-01
   1_occ:   1.665  0.012  0.111 16.930  0.007  4.107   1.6831e-01
   2_bss:   1.665  0.012  0.111 16.930  0.007  4.107   1.6831e-01
   2_xyz:   1.514  0.011  0.108 15.988  0.007  4.104   1.3159e-01
   2_adp:   1.514  0.011  0.108 15.988  0.007  4.104   1.3159e-01
   2_occ:   1.514  0.011  0.108 15.988  0.007  4.104   1.3159e-01
   3_bss:   1.514  0.011  0.108 15.988  0.007  4.104   1.3159e-01
   3_xyz:   1.286  0.010  0.086 15.464  0.005  4.122   9.8628e-02
   3_adp:   1.286  0.010  0.086 15.464  0.005  4.122   9.8628e-02
   3_occ:   1.286  0.010  0.086 15.464  0.005  4.122   9.8628e-02
   4_bss:   1.286  0.010  0.086 15.464  0.005  4.122   9.8628e-02
   4_xyz:   0.985  0.007  0.068 14.029  0.004  4.110   5.7761e-02
   4_adp:   0.985  0.007  0.068 14.029  0.004  4.110   5.7761e-02
   4_occ:   0.985  0.007  0.068 14.029  0.004  4.110   5.7761e-02
   5_bss:   0.985  0.007  0.068 14.029  0.004  4.110   5.7761e-02
   5_xyz:   0.967  0.007  0.070 13.970  0.003  4.119   5.6418e-02
   5_adp:   0.967  0.007  0.070 13.970  0.003  4.119   5.6418e-02
   5_occ:   0.967  0.007  0.070 13.970  0.003  4.119   5.6418e-02
   5_bss:   0.967  0.007  0.070 13.970  0.003  4.119   5.6418e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.681   2.4295e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.681   2.4295e-01
   1_xyz:   9.997  0.064  0.449 85.641  0.045  1.847   9.1449e-02
   1_adp:   9.997  0.064  0.449 85.641  0.045  1.847   9.1449e-02
   1_occ:   9.997  0.064  0.449 85.641  0.045  1.847   9.1449e-02
   2_bss:   9.997  0.064  0.449 85.641  0.045  1.847   9.1449e-02
   2_xyz:   8.196  0.061  0.444 78.866  0.076  1.910   1.2661e-01
   2_adp:   8.196  0.061  0.444 78.866  0.076  1.910   1.2661e-01
   2_occ:   8.196  0.061  0.444 78.866  0.076  1.910   1.2661e-01
   3_bss:   8.196  0.061  0.444 78.866  0.076  1.910   1.2661e-01
   3_xyz:   9.352  0.049  0.267 81.745  0.046  2.132   7.5650e-02
   3_adp:   9.352  0.049  0.267 81.745  0.046  2.132   7.5650e-02
   3_occ:   9.352  0.049  0.267 81.745  0.046  2.132   7.5650e-02
   4_bss:   9.352  0.049  0.267 81.745  0.046  2.132   7.5650e-02
   4_xyz:   7.599  0.058  0.246 78.587  0.052  2.353   4.4359e-02
   4_adp:   7.599  0.058  0.246 78.587  0.052  2.353   4.4359e-02
   4_occ:   7.599  0.058  0.246 78.587  0.052  2.353   4.4359e-02
   5_bss:   7.599  0.058  0.246 78.587  0.052  2.353   4.4359e-02
   5_xyz:   9.111  0.039  0.267 77.933  0.036  2.325   4.4026e-02
   5_adp:   9.111  0.039  0.267 77.933  0.036  2.325   4.4026e-02
   5_occ:   9.111  0.039  0.267 77.933  0.036  2.325   4.4026e-02
   5_bss:   9.111  0.039  0.267 77.933  0.036  2.325   4.4026e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_bss:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_xyz:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_adp:  87.48   0.00  20.40  85.36   0.00  17.94  87.48   0.00  33.78
   1_occ:  87.48   0.00  20.40  85.36   0.00  17.94  87.48   0.00  33.78
   2_bss:  87.48   0.00  20.40  85.36   0.00  17.94  87.48   0.00  33.78
   2_xyz:  87.48   0.00  20.40  85.36   0.00  17.94  87.48   0.00  33.78
   2_adp:  95.23   0.00  20.96  78.14   0.00  17.85  95.23   0.00  37.87
   2_occ:  95.23   0.00  20.96  78.14   0.00  17.85  95.23   0.00  37.87
   3_bss:  95.23   0.00  20.96  78.14   0.00  17.85  95.23   0.00  37.87
   3_xyz:  95.23   0.00  20.96  78.14   0.00  17.85  95.23   0.00  37.87
   3_adp: 100.54   0.00  20.14  84.53   0.00  16.02 100.54   0.00  42.55
   3_occ: 100.54   0.00  20.14  84.53   0.00  16.02 100.54   0.00  42.55
   4_bss: 100.54   0.00  20.14  84.53   0.00  16.02 100.54   0.00  42.55
   4_xyz: 100.54   0.00  20.14  84.53   0.00  16.02 100.54   0.00  42.55
   4_adp: 105.65   0.00  19.69  89.98   0.00  14.67 105.65   2.15  47.05
   4_occ: 105.65   0.00  19.69  89.98   0.00  14.67 105.65   2.15  47.05
   5_bss: 105.65   0.00  19.69  89.98   0.00  14.67 105.65   2.15  47.05
   5_xyz: 105.65   0.00  19.69  89.98   0.00  14.67 105.65   2.15  47.05
   5_adp: 109.53   0.00  19.64 105.91   0.00  13.75 109.53   3.18  51.75
   5_occ: 109.53   0.00  19.64 105.91   0.00  13.75 109.53   3.18  51.75
   5_bss: 109.54   0.00  19.64 105.91   0.00  13.75 109.54   3.19  51.75
------------------------------------------------------------------------
 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:    1.697    0.040    0.402
   1_adp:    1.697    0.040    0.402
   1_occ:    1.697    0.040    0.402
   2_bss:    1.697    0.040    0.402
   2_xyz:    1.715    0.026    0.625
   2_adp:    1.715    0.026    0.625
   2_occ:    1.715    0.026    0.625
   3_bss:    1.715    0.026    0.625
   3_xyz:    1.867    0.060    0.776
   3_adp:    1.867    0.060    0.776
   3_occ:    1.867    0.060    0.776
   4_bss:    1.867    0.060    0.776
   4_xyz:    2.155    0.089    0.861
   4_adp:    2.155    0.089    0.861
   4_occ:    2.155    0.089    0.861
   5_bss:    2.155    0.089    0.861
   5_xyz:    2.220    0.084    0.931
   5_adp:    2.220    0.084    0.931
   5_occ:    2.220    0.084    0.931
   5_bss:    2.220    0.084    0.931
------------------------------------------------------------------------

CPU time actual refinement: 363.30


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1219/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/noshake/run_1219/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1219/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1219/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1219/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 363.13 
  Macro-tasks:
    bulk solvent and scale       = 59.45  
    individual site refinement   = 151.76 
    weights calculation          = 30.74  
    collect and process          = 6.24   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 248.28 
  Micro-tasks:
    mask                            = 3.07   
    f_calc                          = 111.12 
    alpha_beta                      = 8.23   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 119.76 
    fmodel                         = 9.56   
    r_factors                      = 0.31   
    phase_errors                   = 9.53   
    foms                           = 0.26   
    TOTAL for micro-tasks          = 262.99 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.147 micro seconds
Total CPU time: 6.28 minutes
from_scatterers_fft:    591 calls, 110.79 s
gradients_fft:          536 calls, 107.06 s

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

# Date 2008-01-16 Time 06:43:25 PST -0800 (1200494605.80 s)
Start R-work = 0.5078, R-free = 0.5116 (no bulk solvent and anisotropic scale)
Final R-work = 0.1806, R-free = 0.2445 (no bulk solvent and anisotropic scale)

Start R-work = 0.5016, R-free = 0.5088
Final R-work = 0.1646, R-free = 0.2308