# Date 2008-01-16 Time 05:02:20 PST -0800 (1200488540.20 s)
#phil __OFF__

Command line arguments: "../570.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 25065
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 570

-------------------------------------------------------------------------------
  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: (69.8988, 47.3993, 88.1178, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.24, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.8988, 47.3993, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0179 1.99075
Completeness in resolution range: 0.949217
Completeness with d_max=infinity: 0.946283

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0179
                             d_min =   1.9907

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: (69.8988, 47.3993, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0179 1.99075
Completeness in resolution range: 0.949217
Completeness with d_max=infinity: 0.946283

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0183 -  4.2594 [2173/2200]  1953   220  10.1%
  bin  2:  4.2594 -  3.3936 [2073/2089]  1866   207  10.0%
  bin  3:  3.3936 -  2.9684 [2063/2082]  1858   205   9.9%
  bin  4:  2.9684 -  2.6987 [2035/2065]  1830   205  10.1%
  bin  5:  2.6987 -  2.5062 [2010/2029]  1813   197   9.8%
  bin  6:  2.5062 -  2.3591 [2022/2058]  1815   207  10.2%
  bin  7:  2.3591 -  2.2413 [2008/2041]  1813   195   9.7%
  bin  8:  2.2413 -  2.1441 [1987/2022]  1779   208  10.5%
  bin  9:  2.1441 -  2.0617 [1989/2016]  1798   191   9.6%
  bin 10:  2.0617 -  1.9907 [1229/2035]  1105   124  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_570/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.58 -     2.24: 10
        2.24 -     2.91: 1396
        2.91 -     3.57: 4389
        3.57 -     4.24: 9079
        4.24 -     4.90: 13070
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.580 3.040 -x+1,y+1/2,-z+1/2
  " OE1 GLN A  55 " - " O   HOH Z 403 "  1.762 3.040 -x+1,y-1/2,-z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z  41 " - " O   HOH Z 182 "  1.847 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  95 " - " O   HOH Z  50 "  1.905 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 27939 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_570/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_570/model_refine_001.geo

CPU time processing inputs: 9.00


============================ 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 = 69.89875 47.3993 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: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3841   r_free= 0.3756   ksol= 0.00   Bsol= 0.00   scale= 0.932    |
|                                                                             |
| 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:   0.50 A                  |
| x-ray target function (ml) for work reflections: 6.166660                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.7505 0.99   1407  156 0.3046 0.3116      6.4079       6.356|
|  2:  4.7505 -  3.7906 0.99   1359  153 0.3023 0.3204      6.5873      6.6595|
|  3:  3.7906 -  3.3173 0.99   1324  146 0.3554 0.3047      6.5342      6.4521|
|  4:  3.3173 -  3.0167 0.99   1315  139 0.3661 0.3839      6.3693      6.3788|
|  5:  3.0167 -  2.8020 0.99   1314  150 0.4053 0.3397      6.2464      6.1775|
|  6:  2.8020 -  2.6377 0.99   1313  145 0.4068 0.4445      6.1523      6.1261|
|  7:  2.6377 -  2.5062 0.99   1288  145 0.3925 0.3943      6.1023      6.0336|
|  8:  2.5062 -  2.3976 0.98   1290  145 0.4384 0.4277      6.1146      6.0824|
|  9:  2.3976 -  2.3056 0.98   1304  145 0.4300 0.3801      6.0157      6.0081|
| 10:  2.3056 -  2.2263 0.98   1275  136 0.4517 0.4233      6.0553      5.9694|
| 11:  2.2263 -  2.1569 1.00   1301  149 0.4513 0.4507       5.969      5.9914|
| 12:  2.1569 -  2.0954 0.97   1267  138 0.4418 0.4437      5.8917      5.9742|
| 13:  2.0954 -  2.0404 0.98   1272  139 0.4645 0.4581      5.8417      5.7941|
| 14:  2.0404 -  1.9907 0.46    601   73 0.4101 0.4275      5.7634      5.7339|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0183 -  4.7505  1407   156  0.78  27.22   0.85     0.79      47134.67|
|  2:  4.7505 -  3.7906  1359   153  0.80  25.89   0.95     0.87      62853.04|
|  3:  3.7906 -  3.3173  1324   146  0.74  31.80   0.93     0.88      63733.74|
|  4:  3.3173 -  3.0167  1315   139  0.69  36.23   0.94     0.83      56772.27|
|  5:  3.0167 -  2.8020  1314   150  0.64  40.96   0.95     0.79      45723.83|
|  6:  2.8020 -  2.6377  1313   145  0.60  44.22   0.95     0.76      42529.71|
|  7:  2.6377 -  2.5062  1288   145  0.61  43.34   0.98     0.77      38369.92|
|  8:  2.5062 -  2.3976  1290   145  0.61  43.48   0.94     0.79      34635.67|
|  9:  2.3976 -  2.3056  1304   145  0.61  43.15   0.97     0.82      30863.46|
| 10:  2.3056 -  2.2263  1275   136  0.60  44.10   0.97     0.81      29289.51|
| 11:  2.2263 -  2.1569  1301   149  0.56  47.82   0.96     0.79      30937.59|
| 12:  2.1569 -  2.0954  1267   138  0.51  51.23   0.98     0.74      31460.83|
| 13:  2.0954 -  2.0404  1272   139  0.47  54.46   0.95     0.69      29221.65|
| 14:  2.0404 -  1.9907   601    73  0.50  52.66   1.01     0.64      23732.44|
|alpha:            min =        0.64 max =            0.88 mean =         0.79|
|beta:             min =    23732.44 max =        63733.74 mean =     41402.82|
|figures of merit: min =        0.00 max =            1.00 mean =         0.63|
|phase err.(work): min =        0.00 max =           89.98 mean =        41.27|
|phase err.(test): min =        0.00 max =           89.89 mean =        41.53|
|-----------------------------------------------------------------------------|

============================== 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 = 6.042962              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.585   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.949653              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.384   (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 |  1.580 -  1.912:        6 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.912 -  2.244:        4 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.244 -  2.576:       29 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.576 -  2.908:     1367 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.908 -  3.240:     1887 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.240 -  3.572:     2502 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.572 -  3.904:     4640 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.904 -  4.236:     4439 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.236 -  4.568:     5976 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.568 -  4.900:     7094 |
|-----------------------------------------------------------------------------|
|-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 |        0.168 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.114    4.900  1.580 |       0.239 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.133)------------------------------------------|
|    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: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3841   r_free= 0.3756   ksol= 0.00   Bsol= 0.00   scale= 0.932    |
|                                                                             |
| 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:   0.50 A                  |
| x-ray target function (ml) for work reflections: 6.166660                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3712   r_free= 0.3631   ksol= 0.30   Bsol= 50.00   scale= 0.960   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.42,-0.14,3.97,-0.00,0.00,0.00); trace/3= 0.14                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.50 A                  |
| x-ray target function (ml) for work reflections: 6.148993                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.237680              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.288   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.545285              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.034   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3712      final r-factor (work) = 0.2246          |
| start r-factor (free) = 0.3631      final r-factor (free) = 0.2474          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.2714 = 5.24 * 0.50 * 6.1490 + 1.00 * 0.1683                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.5272 = 5.24 * 0.50 * 5.8958 + 1.00 * 0.0869                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2246      final r-factor (work) = 0.2038          |
| start r-factor (free) = 0.2474      final r-factor (free) = 0.2527          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2211 = 0.55 * 1.00 * 5.8958 + 1.00 * 0.0062                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.0896 = 0.55 * 1.00 * 5.6449 + 1.00 * 0.0115                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.133)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    79.35   17.45    None  None   None       |
|    all(noH): 2823   0      0.00    79.35   17.45    None  None   None       |
|    Sol.    : 438    0      4.70    79.35   40.63    None  None   None       |
|    Mac.    : 2385   0      0.00    74.33   13.20    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   7.935:  623   |   5:    39.674 -  47.609:   92        |
|      1:     7.935 -  15.870: 1187   |   6:    47.609 -  55.544:   96        |
|      2:    15.870 -  23.805:  435   |   7:    55.544 -  63.479:   44        |
|      3:    23.805 -  31.739:  172   |   8:    63.479 -  71.414:   31        |
|      4:    31.739 -  39.674:  131   |   9:    71.414 -  79.349:   12        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2038 r_free = 0.2527             target_work(ml) = 5.655         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2034 r_free = 0.2531             target_work(ml) = 5.655         |
| occupancies: max = 1.00  min = 0.22   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2034   r_free= 0.2531   ksol= 0.30   Bsol= 50.00   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.42,-0.14,3.97,-0.00,0.00,0.00); trace/3= 0.14                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.654711                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2001   r_free= 0.2507   ksol= 0.34   Bsol= 74.49   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.05,-1.29,0.65,-0.00,0.00,0.00); trace/3= -1.23                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.646225                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.749116              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.012   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.244954              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 134.436  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2001      final r-factor (work) = 0.1480          |
| start r-factor (free) = 0.2507      final r-factor (free) = 0.1902          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.8504 = 2.75 * 0.50 * 5.6480 + 1.00 * 0.0869                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.6586 = 2.75 * 0.50 * 5.5273 + 1.00 * 0.0611                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1480      final r-factor (work) = 0.1403          |
| start r-factor (free) = 0.1902      final r-factor (free) = 0.1801          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3654 = 0.24 * 1.00 * 5.5273 + 1.00 * 0.0115                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3191 = 0.24 * 1.00 * 5.3475 + 1.00 * 0.0092                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 34     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.133)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.87    78.62   17.17    None  None   None       |
|    all(noH): 2823   0      0.87    78.62   17.17    None  None   None       |
|    Sol.    : 438    0      5.44    78.62   40.35    None  None   None       |
|    Mac.    : 2385   0      0.87    75.08   12.91    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.872 -   8.646:  746   |   5:    39.743 -  47.518:   94        |
|      1:     8.646 -  16.420: 1201   |   6:    47.518 -  55.292:   94        |
|      2:    16.420 -  24.195:  343   |   7:    55.292 -  63.066:   47        |
|      3:    24.195 -  31.969:  134   |   8:    63.066 -  70.841:   29        |
|      4:    31.969 -  39.743:  122   |   9:    70.841 -  78.615:   13        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1403 r_free = 0.1801             target_work(ml) = 5.321         |
| occupancies: max = 1.00  min = 0.22   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1402 r_free = 0.1800             target_work(ml) = 5.320         |
| occupancies: max = 1.00  min = 0.21   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1402   r_free= 0.1800   ksol= 0.34   Bsol= 74.49   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.05,-1.29,0.65,-0.00,0.00,0.00); trace/3= -1.23                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.320065                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1401   r_free= 0.1793   ksol= 0.33   Bsol= 70.75   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.82,-1.68,-0.12,-0.00,-0.00,-0.00); trace/3= -1.54                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.318440                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.342181              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.856   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 19.807302             wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 127.713  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1401      final r-factor (work) = 0.1228          |
| start r-factor (free) = 0.1793      final r-factor (free) = 0.1649          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.3235 = 2.34 * 0.50 * 5.3475 + 1.00 * 0.0611                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.2255 = 2.34 * 0.50 * 5.2616 + 1.00 * 0.0637                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1228      final r-factor (work) = 0.1191          |
| start r-factor (free) = 0.1649      final r-factor (free) = 0.1654          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 104.2275 = 19.81 * 1.00 * 5.2616 + 1.00 * 0.0092                            |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 102.9964 = 19.81 * 1.00 * 5.1993 + 1.00 * 0.0122                            |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.133)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    90.10   17.50    None  None   None       |
|    all(noH): 2823   0      0.00    90.10   17.50    None  None   None       |
|    Sol.    : 438    0      5.34    87.14   42.88    None  None   None       |
|    Mac.    : 2385   0      0.00    90.10   12.84    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 -   9.010:  889   |   5:    45.050 -  54.060:   86        |
|      1:     9.010 -  18.020: 1202   |   6:    54.060 -  63.070:   81        |
|      2:    18.020 -  27.030:  251   |   7:    63.070 -  72.080:   45        |
|      3:    27.030 -  36.040:  135   |   8:    72.080 -  81.090:   26        |
|      4:    36.040 -  45.050:   98   |   9:    81.090 -  90.099:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1191 r_free = 0.1654             target_work(ml) = 5.201         |
| occupancies: max = 1.00  min = 0.21   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1190 r_free = 0.1654             target_work(ml) = 5.201         |
| occupancies: max = 1.00  min = 0.17   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1190   r_free= 0.1654   ksol= 0.33   Bsol= 70.75   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.82,-1.68,-0.12,-0.00,-0.00,-0.00); trace/3= -1.54                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.200601                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1189   r_free= 0.1652   ksol= 0.33   Bsol= 70.75   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.45,-1.56,-0.12,-0.00,-0.00,-0.00); trace/3= -1.37                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.200545                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.542424              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 136.399  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.424341              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 108.139  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1189      final r-factor (work) = 0.1192          |
| start r-factor (free) = 0.1652      final r-factor (free) = 0.1653          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.0737 = 1.54 * 0.50 * 5.1997 + 1.00 * 0.0637                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.0703 = 1.54 * 0.50 * 5.2022 + 1.00 * 0.0583                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 10     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1192      final r-factor (work) = 0.1193          |
| start r-factor (free) = 0.1653      final r-factor (free) = 0.1634          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2197 = 0.42 * 1.00 * 5.2022 + 1.00 * 0.0122                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2183 = 0.42 * 1.00 * 5.2026 + 1.00 * 0.0106                               |
|-----------------------------------------------------------------------------|
| number of iterations = 17      |    number of function evaluations = 21     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.133)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.41    90.98   17.03    None  None   None       |
|    all(noH): 2823   0      0.41    90.98   17.03    None  None   None       |
|    Sol.    : 438    0      5.05    86.97   41.62    None  None   None       |
|    Mac.    : 2385   0      0.41    90.98   12.51    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:     0.407 -   9.464: 1050   |   5:    45.693 -  54.751:   90        |
|      1:     9.464 -  18.521: 1091   |   6:    54.751 -  63.808:   73        |
|      2:    18.521 -  27.579:  221   |   7:    63.808 -  72.865:   32        |
|      3:    27.579 -  36.636:  130   |   8:    72.865 -  81.923:   24        |
|      4:    36.636 -  45.693:  106   |   9:    81.923 -  90.980:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1193 r_free = 0.1634             target_work(ml) = 5.198         |
| occupancies: max = 1.00  min = 0.17   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1193 r_free = 0.1634             target_work(ml) = 5.198         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1193   r_free= 0.1634   ksol= 0.33   Bsol= 70.75   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.45,-1.56,-0.12,-0.00,-0.00,-0.00); trace/3= -1.37                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.197587                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1192   r_free= 0.1633   ksol= 0.33   Bsol= 66.09   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.20,-1.40,0.01,-0.00,0.00,0.00); trace/3= -1.20                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.197660                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.445842              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 147.127  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.834777              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 137.357  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1192      final r-factor (work) = 0.1139          |
| start r-factor (free) = 0.1633      final r-factor (free) = 0.1606          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.4214 = 2.45 * 0.50 * 5.2032 + 1.00 * 0.0583                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.3980 = 2.45 * 0.50 * 5.1770 + 1.00 * 0.0669                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1139      final r-factor (work) = 0.1132          |
| start r-factor (free) = 0.1606      final r-factor (free) = 0.1605          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3321 = 0.83 * 1.00 * 5.1770 + 1.00 * 0.0105                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3209 = 0.83 * 1.00 * 5.1631 + 1.00 * 0.0108                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 34     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.133)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    92.16   16.78    None  None   None       |
|    all(noH): 2823   0      0.00    92.16   16.78    None  None   None       |
|    Sol.    : 438    0      4.75    88.35   41.04    None  None   None       |
|    Mac.    : 2385   0      0.00    92.16   12.32    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 -   9.216: 1022   |   5:    46.082 -  55.299:   89        |
|      1:     9.216 -  18.433: 1125   |   6:    55.299 -  64.515:   68        |
|      2:    18.433 -  27.649:  218   |   7:    64.515 -  73.731:   30        |
|      3:    27.649 -  36.866:  135   |   8:    73.731 -  82.948:   20        |
|      4:    36.866 -  46.082:  110   |   9:    82.948 -  92.164:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1132 r_free = 0.1605             target_work(ml) = 5.164         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1132 r_free = 0.1605             target_work(ml) = 5.165         |
| occupancies: max = 1.00  min = 0.10   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1132   r_free= 0.1605   ksol= 0.33   Bsol= 66.09   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.20,-1.40,0.01,-0.00,0.00,0.00); trace/3= -1.20                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.164523                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.7505 0.99   1407  156 0.0994 0.1311      5.4058      5.5487|
|  2:  4.7505 -  3.7906 0.99   1359  153 0.0831 0.1060      5.4209      5.6089|
|  3:  3.7906 -  3.3173 0.99   1324  146 0.1057 0.1521      5.4668      5.8406|
|  4:  3.3173 -  3.0167 0.99   1315  139 0.1214 0.1636      5.4505      5.6273|
|  5:  3.0167 -  2.8020 0.99   1314  150 0.1351 0.1674      5.3454      5.5336|
|  6:  2.8020 -  2.6377 0.99   1313  145 0.1276 0.2093      5.2368      5.5294|
|  7:  2.6377 -  2.5062 0.99   1288  145 0.1305 0.1699      5.2002      5.3555|
|  8:  2.5062 -  2.3976 0.98   1290  145 0.1172 0.1652      5.1037      5.3372|
|  9:  2.3976 -  2.3056 0.98   1304  145 0.1214 0.1950      5.0491      5.3569|
| 10:  2.3056 -  2.2263 0.98   1275  136 0.1169 0.1685      4.9885      5.1781|
| 11:  2.2263 -  2.1569 1.00   1301  149 0.1158 0.1807      4.9493      5.2748|
| 12:  2.1569 -  2.0954 0.97   1267  138 0.1161 0.1785      4.9066      5.2271|
| 13:  2.0954 -  2.0404 0.98   1272  139 0.1109 0.1806      4.7883      5.0395|
| 14:  2.0404 -  1.9907 0.46    601   73 0.0976 0.1726      4.6585      4.9634|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0183 -  4.7505  1407   156  0.94   9.54   0.97     0.94       7837.19|
|  2:  4.7505 -  3.7906  1359   153  0.95   7.96   1.00     0.99       8962.69|
|  3:  3.7906 -  3.3173  1324   146  0.94  11.12   1.02     1.01      10083.59|
|  4:  3.3173 -  3.0167  1315   139  0.92  13.57   1.00     0.99      10299.36|
|  5:  3.0167 -  2.8020  1314   150  0.90  15.99   0.99     0.97       8525.43|
|  6:  2.8020 -  2.6377  1313   145  0.89  17.17   0.98     0.95       7529.90|
|  7:  2.6377 -  2.5062  1288   145  0.90  15.93   0.98     0.95       6568.56|
|  8:  2.5062 -  2.3976  1290   145  0.90  15.79   0.98     0.95       5809.87|
|  9:  2.3976 -  2.3056  1304   145  0.90  16.16   0.99     0.94       5209.17|
| 10:  2.3056 -  2.2263  1275   136  0.89  16.54   0.98     0.94       4717.09|
| 11:  2.2263 -  2.1569  1301   149  0.90  16.67   0.98     0.94       4544.28|
| 12:  2.1569 -  2.0954  1267   138  0.90  16.08   0.99     0.99       4210.25|
| 13:  2.0954 -  2.0404  1272   139  0.90  16.34   0.98     0.96       3417.58|
| 14:  2.0404 -  1.9907   601    73  0.92  13.85   0.95     0.91       2517.39|
|alpha:            min =        0.91 max =            1.01 mean =         0.96|
|beta:             min =     2517.39 max =        10299.36 mean =      6639.79|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.83 mean =        14.44|
|phase err.(test): min =        0.00 max =           88.52 mean =        13.89|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1131   r_free= 0.1598   ksol= 0.32   Bsol= 62.83   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.01,-1.26,0.13,-0.00,0.00,0.00); trace/3= -1.05                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.162808                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.02 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1131   r_free= 0.1598   ksol= 0.32   Bsol= 62.83   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.01,-1.26,0.13,-0.00,0.00,0.00); trace/3= -1.05                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.162808                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0183 -  4.7505 0.99   1407  156 0.0992 0.1259      5.3913      5.5168|
|  2:  4.7505 -  3.7906 0.99   1359  153 0.0833 0.1047      5.4143       5.602|
|  3:  3.7906 -  3.3173 0.99   1324  146 0.1058 0.1508      5.4648      5.8322|
|  4:  3.3173 -  3.0167 0.99   1315  139 0.1213 0.1647      5.4504      5.6325|
|  5:  3.0167 -  2.8020 0.99   1314  150 0.1351 0.1677       5.346      5.5342|
|  6:  2.8020 -  2.6377 0.99   1313  145 0.1274 0.2087      5.2361       5.528|
|  7:  2.6377 -  2.5062 0.99   1288  145 0.1304 0.1701      5.2004       5.357|
|  8:  2.5062 -  2.3976 0.98   1290  145 0.1171 0.1650      5.1035      5.3361|
|  9:  2.3976 -  2.3056 0.98   1304  145 0.1214 0.1951      5.0489       5.357|
| 10:  2.3056 -  2.2263 0.98   1275  136 0.1170 0.1687      4.9889       5.179|
| 11:  2.2263 -  2.1569 1.00   1301  149 0.1159 0.1809      4.9497      5.2757|
| 12:  2.1569 -  2.0954 0.97   1267  138 0.1161 0.1784      4.9068      5.2266|
| 13:  2.0954 -  2.0404 0.98   1272  139 0.1108 0.1810      4.7887      5.0406|
| 14:  2.0404 -  1.9907 0.46    601   73 0.0976 0.1726      4.6598      4.9642|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0183 -  4.7505  1407   156  0.94   9.28   0.97     0.94       7354.62|
|  2:  4.7505 -  3.7906  1359   153  0.95   7.80   1.01     0.99       8625.07|
|  3:  3.7906 -  3.3173  1324   146  0.94  11.01   1.02     1.02       9959.50|
|  4:  3.3173 -  3.0167  1315   139  0.92  13.58   1.01     0.99      10311.73|
|  5:  3.0167 -  2.8020  1314   150  0.90  15.99   1.00     0.97       8536.51|
|  6:  2.8020 -  2.6377  1313   145  0.89  17.16   0.98     0.96       7520.43|
|  7:  2.6377 -  2.5062  1288   145  0.90  15.94   0.99     0.95       6568.66|
|  8:  2.5062 -  2.3976  1290   145  0.90  15.78   0.99     0.96       5807.88|
|  9:  2.3976 -  2.3056  1304   145  0.90  16.17   0.99     0.95       5211.32|
| 10:  2.3056 -  2.2263  1275   136  0.89  16.54   0.99     0.95       4718.03|
| 11:  2.2263 -  2.1569  1301   149  0.90  16.69   0.99     0.95       4549.18|
| 12:  2.1569 -  2.0954  1267   138  0.90  16.09   1.00     1.00       4215.44|
| 13:  2.0954 -  2.0404  1272   139  0.90  16.36   0.99     0.97       3422.47|
| 14:  2.0404 -  1.9907   601    73  0.92  13.88   0.96     0.92       2524.74|
|alpha:            min =        0.92 max =            1.02 mean =         0.97|
|beta:             min =     2524.74 max =        10311.73 mean =      6568.40|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.99 mean =        14.40|
|phase err.(test): min =        0.00 max =           88.41 mean =        13.84|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.133)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    92.17   16.78    None  None   None       |
|    all(noH): 2823   0      0.00    92.17   16.78    None  None   None       |
|    Sol.    : 438    0      4.75    88.35   41.04    None  None   None       |
|    Mac.    : 2385   0      0.00    92.17   12.32    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 -   9.219: 1022   |   5:    46.085 -  55.302:   89        |
|      1:     9.219 -  18.436: 1125   |   6:    55.302 -  64.518:   68        |
|      2:    18.436 -  27.652:  218   |   7:    64.518 -  73.734:   30        |
|      3:    27.652 -  36.869:  135   |   8:    73.734 -  82.951:   20        |
|      4:    36.869 -  46.085:  110   |   9:    82.951 -  92.167:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 301         
Filter by distance & map next to the model:
   mapped sites are within: 0.497 - 4.970
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 296 from: 301
   mapped sites are within: 0.723 - 4.970

peak=    5.525 closest distance to " O   HOH Z 113 " =    2.164
peak=    5.243 closest distance to " CB  GLN A 223 " =    1.453
peak=    5.068 closest distance to " CB  ARG A 190 " =    1.645
peak=    5.027 closest distance to " CG  PRO A  54 " =    1.368
peak=    4.899 closest distance to " CB  ARG A 275 " =    0.939
peak=    4.878 closest distance to " CB  SER A  63 " =    1.161
peak=    4.857 closest distance to " CZ  PHE A 218 " =    1.124
peak=    4.811 closest distance to " CB  GLN A 183 " =    1.227
peak=    4.559 closest distance to " O   HOH Z 232 " =    2.327
peak=    4.441 closest distance to " CB  ARG A  79 " =    1.449
peak=    4.416 closest distance to " CD2 TRP A 179 " =    1.307
peak=    4.401 closest distance to " O   HOH Z 369 " =    2.374
peak=    4.374 closest distance to " O   HOH Z 406 " =    1.647
peak=    4.356 closest distance to " CA  TYR A  30 " =    0.948
peak=    4.311 closest distance to " NE2 GLN A  11 " =    1.100
peak=    4.284 closest distance to " CB  PRO A  54 " =    0.936
peak=    4.277 closest distance to " CG  PRO A  90 " =    1.211
peak=    4.277 closest distance to " CG  PRO A 213 " =    1.193
peak=    4.250 closest distance to " CG  PRO A 198 " =    1.275
peak=    4.247 closest distance to " O   HOH Z 346 " =    1.610
peak=    4.245 closest distance to " O   HOH Z 298 " =    1.901
peak=    4.235 closest distance to " O   HOH Z 189 " =    2.811
peak=    4.234 closest distance to " CB  GLU A 152 " =    1.171
peak=    4.225 closest distance to " CD  ARG A 269 " =    0.955
peak=    4.187 closest distance to " CB  GLU A 277 " =    3.740
peak=    4.158 closest distance to " O   SER A  87 " =    2.266
peak=    4.145 closest distance to " O   HOH Z  40 " =    1.935
peak=    4.135 closest distance to " O   HOH Z 287 " =    1.897
peak=    4.135 closest distance to " C   PRO A 198 " =    1.535
peak=    4.109 closest distance to " CA  ARG A  36 " =    1.097
peak=    4.096 closest distance to " O   HOH Z  15 " =    2.160
peak=    4.084 closest distance to " CA  ALA A  51 " =    0.931
peak=    4.074 closest distance to " CB  VAL A 265 " =    1.267
peak=    4.066 closest distance to " CE  LYS A  76 " =    0.878
peak=    4.062 closest distance to " O   HOH Z 126 " =    1.884
peak=    4.058 closest distance to " CA  ARG A 195 " =    1.261
peak=    4.052 closest distance to " ND2 ASN A 187 " =    1.516
peak=    4.052 closest distance to " O   HOH Z 248 " =    1.558
peak=    4.037 closest distance to " NH1AARG A 145 " =    1.336
peak=    4.033 closest distance to " O   HOH Z 261 " =    2.014
peak=    4.027 closest distance to " O   HOH Z 427 " =    3.087
peak=    4.025 closest distance to " O   HOH Z 265 " =    2.088
peak=    4.022 closest distance to " O   HOH Z 234 " =    3.835
peak=    4.020 closest distance to " O   HOH Z 142 " =    1.603
peak=    4.018 closest distance to " O   HOH Z 368 " =    2.150
peak=    4.015 closest distance to " O   HOH Z  43 " =    1.949
peak=    4.009 closest distance to " ND2 ASN A 249 " =    0.912
peak=    4.007 closest distance to " O   HOH Z 250 " =    1.408
peak=    3.993 closest distance to " CZ3 TRP A 266 " =    1.137
peak=    3.958 closest distance to " CG  ARG A  66 " =    2.466
peak=    3.944 closest distance to " O   HOH Z  63 " =    1.935
peak=    3.938 closest distance to " O   HOH Z 368 " =    3.689
peak=    3.929 closest distance to " CB  ASN A 148 " =    1.424
peak=    3.928 closest distance to " CB  TYR A 169 " =    0.791
peak=    3.928 closest distance to " O   HOH Z  78 " =    1.657
peak=    3.911 closest distance to " CB  TRP A 266 " =    1.041
peak=    3.906 closest distance to " CB  VAL A 202 " =    1.526
peak=    3.891 closest distance to " CD  LYS A 166 " =    1.280
peak=    3.855 closest distance to " CG  PRO A 243 " =    1.076
peak=    3.844 closest distance to " O   HOH Z 402 " =    1.422
peak=    3.841 closest distance to " CZ  PHE A  38 " =    1.216
peak=    3.841 closest distance to " CA  VAL A 125 " =    1.120
peak=    3.840 closest distance to " O   HOH Z 353 " =    2.662
peak=    3.840 closest distance to " O   HOH Z 313 " =    1.939
peak=    3.834 closest distance to " CA  TYR A  30 " =    1.047
peak=    3.824 closest distance to " CB  ASN A  39 " =    0.899
peak=    3.817 closest distance to " O   HOH Z 180 " =    2.155
peak=    3.815 closest distance to " CG  MET A 185 " =    1.197
peak=    3.808 closest distance to " O   HOH Z 412 " =    3.869
peak=    3.804 closest distance to " O   HOH Z  19 " =    1.946
peak=    3.792 closest distance to " CA  ALA A 160 " =    0.938
peak=    3.791 closest distance to " CG2 ILE A 120 " =    1.213
peak=    3.790 closest distance to " O   HOH Z 214 " =    2.119
peak=    3.787 closest distance to " OG BSER A 164 " =    2.337
peak=    3.774 closest distance to " CB  LEU A 228 " =    1.108
peak=    3.765 closest distance to " CD  LYS A  76 " =    2.086
peak=    3.762 closest distance to " O  BHOH Z 338 " =    2.197
peak=    3.756 closest distance to " O   HOH Z 209 " =    2.294
peak=    3.753 closest distance to " O   HOH Z 316 " =    3.124
peak=    3.741 closest distance to " O   ASN A  74 " =    1.574
peak=    3.732 closest distance to " O   HOH Z 280 " =    2.912
peak=    3.725 closest distance to " O   HOH Z 133 " =    2.902
peak=    3.723 closest distance to " O   HOH Z 365 " =    2.801
peak=    3.714 closest distance to " NZ  LYS A 117 " =    3.079
peak=    3.710 closest distance to " O   HOH Z  21 " =    1.860
peak=    3.709 closest distance to " O   HOH Z  59 " =    2.236
peak=    3.682 closest distance to " OD1 ASN A  69 " =    2.474
peak=    3.676 closest distance to " O   HOH Z  61 " =    1.683
peak=    3.675 closest distance to " CD2 LEU A 297 " =    0.928
peak=    3.667 closest distance to " CG  GLN A  58 " =    0.832
peak=    3.665 closest distance to " CB  PRO A  90 " =    1.132
peak=    3.665 closest distance to " O   HOH Z 303 " =    2.210
peak=    3.664 closest distance to " CB  THR A  31 " =    1.593
peak=    3.652 closest distance to " CA  PRO A  54 " =    1.369
peak=    3.633 closest distance to " CD1 LEU A  96 " =    0.726
peak=    3.626 closest distance to " CB  GLU A 128 " =    1.077
peak=    3.626 closest distance to " O   HOH Z 421 " =    1.757
peak=    3.625 closest distance to " O   HOH Z 126 " =    1.660
peak=    3.620 closest distance to " CB  GLU A  46 " =    0.988
peak=    3.618 closest distance to " CA  MET A 105 " =    1.044
peak=    3.615 closest distance to " O   HOH Z 128 " =    2.097
peak=    3.614 closest distance to " OE1 GLN A  55 " =    1.479
peak=    3.612 closest distance to " CB  ASN A 142 " =    1.068
peak=    3.610 closest distance to " CB  THR A  52 " =    0.733
peak=    3.607 closest distance to " O   HOH Z 380 " =    1.986
peak=    3.602 closest distance to " CA  ALA A 154 " =    0.995
peak=    3.601 closest distance to " CG2AVAL A  72 " =    1.779
peak=    3.600 closest distance to " CG  GLU A  37 " =    0.953
peak=    3.593 closest distance to " N   ASN A  39 " =    1.293
peak=    3.592 closest distance to " O   HOH Z 203 " =    1.731
peak=    3.586 closest distance to " O   HOH Z 423 " =    1.944
peak=    3.584 closest distance to " O   HOH Z 299 " =    4.349
peak=    3.582 closest distance to " N   HIS A 108 " =    1.905
peak=    3.578 closest distance to " O   HOH Z 158 " =    3.119
peak=    3.573 closest distance to " O   HOH Z 128 " =    2.228
peak=    3.573 closest distance to " CD  ARG A 159 " =    0.799
peak=    3.569 closest distance to " O   HOH Z  97 " =    2.035
peak=    3.566 closest distance to " O   HOH Z 392 " =    2.625
peak=    3.560 closest distance to " CB  TRP A 179 " =    1.399
peak=    3.559 closest distance to " O   HOH Z  49 " =    0.968
peak=    3.557 closest distance to " O   HOH Z  44 " =    1.825
peak=    3.551 closest distance to " O   HOH Z   1 " =    2.245
peak=    3.549 closest distance to " O   HOH Z  80 " =    1.783
peak=    3.541 closest distance to " O   ALA A 165 " =    1.467
peak=    3.539 closest distance to " O   HOH Z 193 " =    1.717
peak=    3.539 closest distance to " O   HOH Z 285 " =    2.463
peak=    3.539 closest distance to " O   HOH Z 294 " =    1.500
peak=    3.538 closest distance to " O   HOH Z 126 " =    1.787
peak=    3.534 closest distance to " O   HOH Z 251 " =    1.566
peak=    3.532 closest distance to " CD1 LEU A 300 " =    1.118
peak=    3.522 closest distance to " CB  PHE A 204 " =    0.808
peak=    3.522 closest distance to " O   HOH Z 148 " =    3.413
peak=    3.520 closest distance to " O   HOH Z 285 " =    1.843
peak=    3.519 closest distance to " O   HOH Z 213 " =    1.911
peak=    3.517 closest distance to " CG1 VAL A 153 " =    1.022
peak=    3.509 closest distance to " O   THR A 182 " =    1.446
peak=    3.505 closest distance to " CG2 VAL A 257 " =    0.767
peak=    3.495 closest distance to " CG1 ILE A  33 " =    1.220
peak=    3.488 closest distance to " CG  LEU A 167 " =    1.213
peak=    3.482 closest distance to " CB  GLN A  88 " =    1.170
peak=    3.474 closest distance to " O   HOH Z 422 " =    2.690
peak=    3.472 closest distance to " CA  ASN A 127 " =    1.189
peak=    3.466 closest distance to " CB  ALA A 291 " =    1.247
peak=    3.465 closest distance to " CA  SER A  87 " =    1.068
peak=    3.462 closest distance to " O   HOH Z 147 " =    1.871
peak=    3.460 closest distance to " O   HOH Z 193 " =    1.681
peak=    3.454 closest distance to " CG AARG A 275 " =    1.160
peak=    3.451 closest distance to " O   HOH Z 291 " =    1.470
peak=    3.450 closest distance to " CB  SER A   3 " =    1.343
peak=    3.449 closest distance to " O   HOH Z 199 " =    1.612
peak=    3.448 closest distance to " CA  TYR A 116 " =    1.322
peak=    3.448 closest distance to " O   HOH Z 106 " =    4.131
peak=    3.447 closest distance to " OD2 ASP A 298 " =    3.977
peak=    3.445 closest distance to " O   THR A 220 " =    1.261
peak=    3.442 closest distance to " O   HOH Z 371 " =    3.135
peak=    3.441 closest distance to " CB  GLN A  89 " =    1.312
peak=    3.440 closest distance to " CA  ASN A 215 " =    1.023
peak=    3.434 closest distance to " O   HOH Z 258 " =    2.062
peak=    3.434 closest distance to " CD  ARG A  66 " =    2.422
peak=    3.433 closest distance to " OG BSER A 134 " =    2.800
peak=    3.430 closest distance to " CB  SER A  62 " =    0.805
peak=    3.425 closest distance to " O   HOH Z 325 " =    2.352
peak=    3.424 closest distance to " CE1 TYR A 186 " =    1.299
peak=    3.423 closest distance to " CB  LYS A 117 " =    1.167
peak=    3.422 closest distance to " N   CYS A 260 " =    0.846
peak=    3.422 closest distance to " CA  ALA A 100 " =    0.906
peak=    3.421 closest distance to " O   HOH Z 327 " =    1.478
peak=    3.420 closest distance to " CG2 THR A 221 " =    1.113
peak=    3.416 closest distance to " O   HOH Z 246 " =    1.387
peak=    3.414 closest distance to " O   HOH Z 389 " =    1.861
peak=    3.413 closest distance to " CA  THR A 264 " =    0.910
peak=    3.409 closest distance to " O   HOH Z 305 " =    3.646
peak=    3.408 closest distance to " OE2 GLU A  53 " =    1.910
peak=    3.405 closest distance to " CA  ASP A 162 " =    1.006
peak=    3.400 closest distance to " OG  SER A  22 " =    2.685
peak=    3.399 closest distance to " NH2AARG A 275 " =    3.498
peak=    3.391 closest distance to " CG  GLN A  11 " =    1.591
peak=    3.375 closest distance to " NH2BARG A 145 " =    2.196
peak=    3.373 closest distance to " O   HOH Z  35 " =    2.474
peak=    3.369 closest distance to " CA  ALA A 295 " =    1.060
peak=    3.368 closest distance to " CA  ASN A 176 " =    1.580
peak=    3.368 closest distance to " O   HOH Z  62 " =    2.269
peak=    3.368 closest distance to " OG  SER A 245 " =    1.673
peak=    3.364 closest distance to " CA  GLY A 241 " =    0.918
peak=    3.353 closest distance to " O   HOH Z 290 " =    0.998
peak=    3.353 closest distance to " OH  TYR A 116 " =    1.118
peak=    3.353 closest distance to " CA  ASP A 124 " =    0.766
peak=    3.352 closest distance to " CA  THR A 221 " =    1.088
peak=    3.347 closest distance to " CA  ASN A 217 " =    1.254
peak=    3.347 closest distance to " O   HOH Z 419 " =    1.978
peak=    3.344 closest distance to " O   HOH Z 417 " =    3.279
peak=    3.344 closest distance to " CB  ASP A 298 " =    1.178
peak=    3.343 closest distance to " CB  ASN A 187 " =    1.325
peak=    3.342 closest distance to " O   HOH Z 403 " =    1.585
peak=    3.341 closest distance to " O   HOH Z 426 " =    1.515
peak=    3.338 closest distance to " CA  GLU A  46 " =    0.964
peak=    3.337 closest distance to " O   HOH Z 183 " =    1.401
peak=    3.336 closest distance to " O   HOH Z 359 " =    1.550
peak=    3.336 closest distance to " O   HOH Z  88 " =    1.745
peak=    3.335 closest distance to " CB  ALA A 242 " =    0.946
peak=    3.333 closest distance to " CB  LEU A  83 " =    0.801
peak=    3.331 closest distance to " CG2 ILE A  20 " =    1.290
peak=    3.330 closest distance to " O   HOH Z 383 " =    2.082
peak=    3.328 closest distance to " NE2 GLN A  77 " =    3.332
peak=    3.326 closest distance to " CG2AVAL A 121 " =    2.304
peak=    3.323 closest distance to " O   HOH Z  32 " =    1.922
peak=    3.322 closest distance to " NE2 HIS A 207 " =    1.155
peak=    3.320 closest distance to " O   HOH Z 394 " =    3.829
peak=    3.320 closest distance to " O   HOH Z 425 " =    1.326
peak=    3.318 closest distance to " O   HOH Z  80 " =    2.078
peak=    3.317 closest distance to " O   ALA A 158 " =    1.193
peak=    3.312 closest distance to " CB  ASN A 215 " =    1.166
peak=    3.304 closest distance to " O   LEU A 228 " =    1.921
peak=    3.302 closest distance to " O   HOH Z 393 " =    3.107
peak=    3.302 closest distance to " CB  ASP A 140 " =    1.080
peak=    3.299 closest distance to " O   HOH Z 345 " =    1.698
peak=    3.289 closest distance to " N   ASP A 162 " =    1.204
peak=    3.287 closest distance to " CB  ARG A 156 " =    1.136
peak=    3.287 closest distance to " O   HOH Z 102 " =    1.226
peak=    3.284 closest distance to " O   ASP A 191 " =    1.569
peak=    3.279 closest distance to " CB  SER A 141 " =    1.074
peak=    3.277 closest distance to " CA  ASP A 140 " =    1.300
peak=    3.276 closest distance to " N   ARG A 156 " =    1.418
peak=    3.275 closest distance to " O   HOH Z 273 " =    2.886
peak=    3.274 closest distance to " CB  ASN A 110 " =    1.107
peak=    3.264 closest distance to " O   HOH Z 227 " =    1.519
peak=    3.263 closest distance to " OD2 ASP A 286 " =    3.272
peak=    3.261 closest distance to " N   PHE A 130 " =    1.276
peak=    3.257 closest distance to " O   TYR A 116 " =    1.426
peak=    3.254 closest distance to " O   HOH Z 271 " =    2.630
peak=    3.251 closest distance to " O   HOH Z 298 " =    2.492
peak=    3.247 closest distance to " CB  GLN A 103 " =    0.827
peak=    3.244 closest distance to " OG  SER A  28 " =    1.527
peak=    3.238 closest distance to " O   HOH Z 185 " =    1.834
peak=    3.233 closest distance to " CA  ALA A 291 " =    0.723
peak=    3.228 closest distance to " CB  ALA A  43 " =    0.835
peak=    3.221 closest distance to " CB  ALA A 248 " =    1.247
peak=    3.221 closest distance to " OE1 GLU A 236 " =    1.050
peak=    3.221 closest distance to " CD1 ILE A 199 " =    1.038
peak=    3.221 closest distance to " CB  MET A  40 " =    0.980
peak=    3.221 closest distance to " NZ  LYS A  48 " =    1.241
peak=    3.215 closest distance to " O   ASP A 124 " =    1.279
peak=    3.213 closest distance to " CA  ALA A 158 " =    1.309
peak=    3.212 closest distance to " O   HOH Z  48 " =    1.626
peak=    3.210 closest distance to " CA  ILE A 106 " =    0.829
peak=    3.210 closest distance to " CB  TYR A 116 " =    0.751
peak=    3.208 closest distance to " O   HOH Z  97 " =    2.263
peak=    3.198 closest distance to " CG2 ILE A 234 " =    0.991
peak=    3.195 closest distance to " N   GLY A  98 " =    1.137
peak=    3.192 closest distance to " O   HOH Z 272 " =    1.852
peak=    3.187 closest distance to " CB  GLN A 205 " =    1.141
peak=    3.185 closest distance to " CG  MET A 185 " =    1.024
peak=    3.183 closest distance to " CB  LEU A  96 " =    1.330
peak=    3.183 closest distance to " O   HOH Z 171 " =    4.049
peak=    3.181 closest distance to " CB  SER A  26 " =    1.878
peak=    3.174 closest distance to " CD BLYS A 290 " =    1.000
peak=    3.173 closest distance to " CG2 THR A  29 " =    1.249
peak=    3.171 closest distance to " CG BARG A 275 " =    1.350
peak=    3.169 closest distance to " CB  PRO A 243 " =    1.380
peak=    3.165 closest distance to " CA  LEU A  83 " =    1.279
peak=    3.160 closest distance to " CB  SER A  62 " =    1.108
peak=    3.160 closest distance to " O   HOH Z 258 " =    1.689
peak=    3.159 closest distance to " CD1AILE A 234 " =    0.915
peak=    3.153 closest distance to " CA  ARG A 139 " =    1.034
peak=    3.152 closest distance to " O   HOH Z 193 " =    2.041
peak=    3.148 closest distance to " O   HOH Z 116 " =    3.120
peak=    3.145 closest distance to " O   HOH Z 391 " =    2.971
peak=    3.140 closest distance to " OG BSER A  99 " =    2.363
peak=    3.139 closest distance to " CG2 THR A 220 " =    0.874
peak=    3.135 closest distance to " CA  GLY A 211 " =    1.301
peak=    3.133 closest distance to " CB  SER A 210 " =    0.846
peak=    3.131 closest distance to " O   HOH Z 245 " =    1.387
peak=    3.130 closest distance to " O   HOH Z 141 " =    1.584
peak=    3.127 closest distance to " CE3 TRP A 150 " =    1.124
peak=    3.124 closest distance to " N   VAL A 265 " =    1.340
peak=    3.123 closest distance to " ND1 HIS A  81 " =    1.721
peak=    3.112 closest distance to " O   HOH Z 366 " =    2.622
peak=    3.111 closest distance to " O   PHE A 192 " =    1.390
peak=    3.109 closest distance to " CB  ASP A 191 " =    1.240
peak=    3.106 closest distance to " CB  ALA A 227 " =    1.149
peak=    3.102 closest distance to " O   HOH Z  88 " =    2.579
peak=    3.099 closest distance to " CD2 TYR A 186 " =    1.073
peak=    3.097 closest distance to " CA  ARG A 156 " =    1.172
peak=    3.090 closest distance to " O   THR A 251 " =    1.359
peak=    3.085 closest distance to " CG  ARG A 219 " =    1.142
peak=    3.083 closest distance to " CA  GLN A  94 " =    0.737
peak=    3.082 closest distance to " CA  ARG A 159 " =    1.289
peak=    3.078 closest distance to " CE  LYS A 119 " =    1.094
peak=    3.078 closest distance to " CA  ARG A 102 " =    1.136
peak=    3.070 closest distance to " N   ASN A 127 " =    1.289
peak=    3.066 closest distance to " O   HOH Z  94 " =    2.607
peak=    3.063 closest distance to " CG2 VAL A 268 " =    1.090
peak=    3.063 closest distance to " O   HOH Z 358 " =    3.613
peak=    3.052 closest distance to " CB  ALA A   1 " =    4.970
peak=    3.031 closest distance to " CG  PHE A 204 " =    1.020
peak=    3.025 closest distance to " CB  TRP A 179 " =    1.425

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 207         
Filter by distance & map next to the model:
   mapped sites are within: 0.962 - 5.800
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 207 from: 207
   mapped sites are within: 0.962 - 5.800

peak=   -4.833 closest distance to " CD  GLN A  58 " =    0.962
peak=   -4.644 closest distance to " CD  ARG A  14 " =    3.445
peak=   -4.463 closest distance to " C   HIS A 108 " =    1.070
peak=   -4.422 closest distance to " O   HOH Z 266 " =    5.624
peak=   -4.350 closest distance to " CG2 ILE A  49 " =    2.780
peak=   -4.320 closest distance to " O   PRO A 198 " =    1.304
peak=   -4.268 closest distance to " CB  PRO A 243 " =    2.722
peak=   -4.259 closest distance to " CG1 VAL A 112 " =    2.615
peak=   -4.234 closest distance to " O   HOH Z 196 " =    2.049
peak=   -4.215 closest distance to " CD1 LEU A 101 " =    2.447
peak=   -4.215 closest distance to " CD  ARG A 156 " =    2.182
peak=   -4.180 closest distance to " O   VAL A  67 " =    2.712
peak=   -4.166 closest distance to " O   HOH Z 231 " =    2.382
peak=   -4.164 closest distance to " O   HOH Z 198 " =    1.759
peak=   -4.099 closest distance to " CE2 PHE A  61 " =    2.656
peak=   -4.088 closest distance to " CD2 TYR A 293 " =    2.001
peak=   -4.087 closest distance to " O   HOH Z 211 " =    1.373
peak=   -4.078 closest distance to " O   HOH Z 377 " =    2.071
peak=   -4.001 closest distance to " CH2 TRP A 179 " =    1.240
peak=   -3.984 closest distance to " CB  ALA A 161 " =    2.640
peak=   -3.947 closest distance to " OG BSER A 134 " =    1.284
peak=   -3.937 closest distance to " O   HOH Z  10 " =    1.526
peak=   -3.932 closest distance to " O   SER A 210 " =    1.942
peak=   -3.927 closest distance to " O   HOH Z 193 " =    1.349
peak=   -3.903 closest distance to " OXT GLY A 302 " =    2.989
peak=   -3.886 closest distance to " CG1 VAL A 250 " =    2.701
peak=   -3.885 closest distance to " OG  SER A  97 " =    2.278
peak=   -3.862 closest distance to " CG2 ILE A  20 " =    3.006
peak=   -3.862 closest distance to " O   HOH Z 394 " =    1.501
peak=   -3.851 closest distance to " CG1 VAL A 112 " =    2.799
peak=   -3.838 closest distance to " O   HOH Z 210 " =    0.987
peak=   -3.826 closest distance to " CE  MET A 105 " =    2.496
peak=   -3.803 closest distance to " CB  PHE A 192 " =    2.059
peak=   -3.798 closest distance to " CA  GLY A 241 " =    2.386
peak=   -3.792 closest distance to " N   ALA A  43 " =    2.697
peak=   -3.789 closest distance to " CG  ARG A  66 " =    2.436
peak=   -3.784 closest distance to " O   HOH Z 374 " =    1.956
peak=   -3.783 closest distance to " CG  GLN A  11 " =    1.702
peak=   -3.773 closest distance to " CA  GLY A 241 " =    3.345
peak=   -3.762 closest distance to " CE3 TRP A 150 " =    2.322
peak=   -3.747 closest distance to " CA  ASP A 298 " =    1.075
peak=   -3.735 closest distance to " O   HOH Z  73 " =    2.518
peak=   -3.730 closest distance to " O   HOH Z 166 " =    1.865
peak=   -3.723 closest distance to " OE1 GLN A 223 " =    2.222
peak=   -3.720 closest distance to " O   PRO A 163 " =    2.026
peak=   -3.719 closest distance to " O   HOH Z 348 " =    2.278
peak=   -3.716 closest distance to " CE2 TYR A  30 " =    2.767
peak=   -3.679 closest distance to " O   HOH Z 216 " =    1.272
peak=   -3.677 closest distance to " CD  GLN A 223 " =    1.319
peak=   -3.675 closest distance to " O   HOH Z 290 " =    1.162
peak=   -3.666 closest distance to " CB  ASP A 132 " =    2.365
peak=   -3.657 closest distance to " O   HOH Z 278 " =    1.215
peak=   -3.654 closest distance to " O   HOH Z   6 " =    2.227
peak=   -3.636 closest distance to " CD1 ILE A 151 " =    2.457
peak=   -3.632 closest distance to " OD1 ASP A 171 " =    1.565
peak=   -3.619 closest distance to " CG2 ILE A 263 " =    2.257
peak=   -3.617 closest distance to " ND2 ASN A  45 " =    1.937
peak=   -3.609 closest distance to " CG  ARG A 269 " =    2.346
peak=   -3.603 closest distance to " N   THR A  52 " =    1.677
peak=   -3.586 closest distance to " CG2 VAL A 189 " =    2.236
peak=   -3.585 closest distance to " O   HOH Z 264 " =    1.749
peak=   -3.572 closest distance to " CB  HIS A  86 " =    1.137
peak=   -3.565 closest distance to " NE  ARG A 156 " =    1.969
peak=   -3.564 closest distance to " O   HOH Z 106 " =    1.919
peak=   -3.556 closest distance to " CD1 PHE A  59 " =    2.066
peak=   -3.545 closest distance to " O   HOH Z 185 " =    2.457
peak=   -3.541 closest distance to " OD1 ASN A 148 " =    1.447
peak=   -3.528 closest distance to " O   HOH Z 372 " =    2.359
peak=   -3.528 closest distance to " ND2 ASN A 249 " =    2.297
peak=   -3.527 closest distance to " O   HOH Z  37 " =    1.881
peak=   -3.519 closest distance to " CB  ASN A  39 " =    2.351
peak=   -3.515 closest distance to " CB  ALA A 291 " =    2.399
peak=   -3.514 closest distance to " CG  PRO A 243 " =    1.749
peak=   -3.514 closest distance to " O   HOH Z 149 " =    2.061
peak=   -3.509 closest distance to " O   ALA A  10 " =    1.743
peak=   -3.504 closest distance to " O   PHE A 218 " =    1.462
peak=   -3.500 closest distance to " CG  GLU A 277 " =    1.302
peak=   -3.495 closest distance to " CB  ALA A  43 " =    2.643
peak=   -3.479 closest distance to " O   HOH Z 128 " =    2.692
peak=   -3.461 closest distance to " CZ  TYR A 169 " =    1.781
peak=   -3.458 closest distance to " N   ASP A 286 " =    2.379
peak=   -3.449 closest distance to " CG1 VAL A 125 " =    1.956
peak=   -3.445 closest distance to " O   HOH Z 421 " =    3.572
peak=   -3.442 closest distance to " CD  PRO A 243 " =    2.056
peak=   -3.438 closest distance to " O   ALA A  34 " =    2.457
peak=   -3.437 closest distance to " NE2 GLN A  88 " =    1.910
peak=   -3.431 closest distance to " OG BSER A 134 " =    1.972
peak=   -3.429 closest distance to " NH2 ARG A  79 " =    1.545
peak=   -3.420 closest distance to " CG  GLU A  53 " =    1.576
peak=   -3.412 closest distance to " ND2 ASN A  45 " =    1.248
peak=   -3.411 closest distance to " O   HOH Z  60 " =    2.046
peak=   -3.411 closest distance to " CB  TRP A  85 " =    2.519
peak=   -3.406 closest distance to " NH2 ARG A 159 " =    2.292
peak=   -3.405 closest distance to " O   HOH Z 351 " =    1.606
peak=   -3.397 closest distance to " O   HOH Z 197 " =    2.197
peak=   -3.397 closest distance to " O   HOH Z 171 " =    2.165
peak=   -3.390 closest distance to " O   HOH Z 174 " =    2.405
peak=   -3.390 closest distance to " O   HOH Z 393 " =    1.294
peak=   -3.387 closest distance to " C   SER A 206 " =    1.481
peak=   -3.379 closest distance to " CD  ARG A 195 " =    5.120
peak=   -3.376 closest distance to " CE BMET A  47 " =    1.547
peak=   -3.373 closest distance to " NE2 GLN A 278 " =    1.648
peak=   -3.372 closest distance to " O   HOH Z   6 " =    1.445
peak=   -3.357 closest distance to " ND2BASN A 224 " =    1.816
peak=   -3.355 closest distance to " O   VAL A 189 " =    1.708
peak=   -3.353 closest distance to " O   ILE A 106 " =    1.828
peak=   -3.350 closest distance to " O   HOH Z 174 " =    3.716
peak=   -3.349 closest distance to " CB  ALA A 248 " =    2.225
peak=   -3.343 closest distance to " CA  GLY A 133 " =    2.317
peak=   -3.334 closest distance to " O   TYR A 186 " =    1.775
peak=   -3.333 closest distance to " CZ  PHE A 155 " =    1.201
peak=   -3.331 closest distance to " O   HOH Z 285 " =    1.516
peak=   -3.328 closest distance to " CD  ARG A  79 " =    1.210
peak=   -3.324 closest distance to " O   HOH Z 154 " =    1.697
peak=   -3.324 closest distance to " NE2 GLN A  88 " =    1.081
peak=   -3.321 closest distance to " O   HOH Z 111 " =    1.655
peak=   -3.319 closest distance to " N   ALA A 248 " =    1.736
peak=   -3.318 closest distance to " O   HOH Z 102 " =    1.553
peak=   -3.318 closest distance to " CB  ALA A  10 " =    2.277
peak=   -3.309 closest distance to " O   HOH Z 177 " =    1.803
peak=   -3.308 closest distance to " CB  PHE A  16 " =    2.505
peak=   -3.304 closest distance to " O   HOH Z 407 " =    3.105
peak=   -3.303 closest distance to " O   HOH Z 191 " =    5.800
peak=   -3.301 closest distance to " CG1AVAL A  41 " =    2.648
peak=   -3.298 closest distance to " CG1BVAL A  41 " =    2.732
peak=   -3.298 closest distance to " O   HOH Z  38 " =    1.590
peak=   -3.298 closest distance to " O   HOH Z  13 " =    1.766
peak=   -3.295 closest distance to " O   HOH Z  51 " =    1.934
peak=   -3.291 closest distance to " OE1 GLN A 183 " =    1.527
peak=   -3.290 closest distance to " O   HOH Z 156 " =    3.518
peak=   -3.285 closest distance to " O   SER A 276 " =    1.687
peak=   -3.284 closest distance to " O   HOH Z 234 " =    4.398
peak=   -3.281 closest distance to " O   HOH Z 357 " =    2.146
peak=   -3.281 closest distance to " O   VAL A 189 " =    2.683
peak=   -3.270 closest distance to " O   HOH Z 165 " =    1.942
peak=   -3.265 closest distance to " O   ALA A 227 " =    1.604
peak=   -3.265 closest distance to " CB  ALA A 291 " =    2.238
peak=   -3.262 closest distance to " CD  LYS A 289 " =    2.402
peak=   -3.261 closest distance to " O   GLU A 152 " =    1.394
peak=   -3.261 closest distance to " C   LEU A 143 " =    1.066
peak=   -3.258 closest distance to " CD2 HIS A 207 " =    2.299
peak=   -3.256 closest distance to " N   SER A 276 " =    1.433
peak=   -3.254 closest distance to " C   THR A 264 " =    1.390
peak=   -3.251 closest distance to " O   HOH Z 113 " =    2.005
peak=   -3.249 closest distance to " CA  GLY A 203 " =    2.431
peak=   -3.247 closest distance to " OH  TYR A 247 " =    2.193
peak=   -3.246 closest distance to " O   TRP A  92 " =    1.999
peak=   -3.242 closest distance to " O   HOH Z  52 " =    1.605
peak=   -3.242 closest distance to " CG  PHE A 283 " =    2.595
peak=   -3.238 closest distance to " O   HOH Z 265 " =    2.398
peak=   -3.236 closest distance to " ND2 ASN A 187 " =    1.626
peak=   -3.234 closest distance to " NE2 GLN A 103 " =    1.865
peak=   -3.233 closest distance to " O   HOH Z 359 " =    2.919
peak=   -3.233 closest distance to " O   HOH Z 323 " =    1.388
peak=   -3.232 closest distance to " CE1 TYR A 247 " =    2.767
peak=   -3.229 closest distance to " O   HOH Z  71 " =    2.605
peak=   -3.225 closest distance to " N   ALA A 226 " =    1.987
peak=   -3.224 closest distance to " OD2 ASP A 191 " =    1.455
peak=   -3.222 closest distance to " CB  ASP A 171 " =    2.552
peak=   -3.220 closest distance to " O   HOH Z 371 " =    1.609
peak=   -3.220 closest distance to " O   HOH Z 236 " =    1.563
peak=   -3.218 closest distance to " O   HOH Z 114 " =    3.223
peak=   -3.216 closest distance to " O   HOH Z  64 " =    1.492
peak=   -3.213 closest distance to " O   HOH Z 183 " =    1.787
peak=   -3.213 closest distance to " CD  ARG A 139 " =    1.591
peak=   -3.210 closest distance to " C   MET A 188 " =    1.519
peak=   -3.208 closest distance to " O   HOH Z 275 " =    1.586
peak=   -3.205 closest distance to " NH2 ARG A  66 " =    3.685
peak=   -3.205 closest distance to " O   GLY A  17 " =    1.090
peak=   -3.203 closest distance to " O   HOH Z  19 " =    2.236
peak=   -3.203 closest distance to " O   ALA A 292 " =    2.228
peak=   -3.202 closest distance to " CZ3 TRP A 274 " =    2.443
peak=   -3.197 closest distance to " O   HOH Z 252 " =    3.931
peak=   -3.178 closest distance to " O   GLY A  80 " =    2.667
peak=   -3.177 closest distance to " N   ALA A 248 " =    2.345
peak=   -3.174 closest distance to " CB  ASP A 286 " =    1.834
peak=   -3.171 closest distance to " O   HOH Z 311 " =    3.749
peak=   -3.168 closest distance to " CD  GLU A 236 " =    1.134
peak=   -3.167 closest distance to " CG  TRP A 266 " =    1.883
peak=   -3.165 closest distance to " O   TRP A  70 " =    1.755
peak=   -3.152 closest distance to " O   HOH Z 256 " =    2.427
peak=   -3.150 closest distance to " CG  MET A 105 " =    1.022
peak=   -3.146 closest distance to " OD1 ASN A  39 " =    2.212
peak=   -3.146 closest distance to " OD1 ASP A 191 " =    1.543
peak=   -3.146 closest distance to " O   HOH Z 244 " =    1.469
peak=   -3.146 closest distance to " NH2AARG A 275 " =    5.225
peak=   -3.136 closest distance to " C   GLY A 262 " =    2.140
peak=   -3.135 closest distance to " CD2 PHE A  61 " =    2.148
peak=   -3.135 closest distance to " CB  ASN A  45 " =    2.150
peak=   -3.133 closest distance to " CA  PRO A 243 " =    2.462
peak=   -3.129 closest distance to " O   HOH Z 110 " =    1.333
peak=   -3.129 closest distance to " CG2 THR A 182 " =    2.325
peak=   -3.116 closest distance to " OD1 ASN A 301 " =    1.947
peak=   -3.105 closest distance to " O   HOH Z  78 " =    1.907
peak=   -3.102 closest distance to " CB  ALA A 100 " =    2.166
peak=   -3.093 closest distance to " O   HOH Z 145 " =    2.915
peak=   -3.091 closest distance to " O   HOH Z 423 " =    2.418
peak=   -3.090 closest distance to " CA  GLY A 241 " =    2.884
peak=   -3.081 closest distance to " O   HOH Z 166 " =    1.740
peak=   -3.076 closest distance to " CD  PRO A 213 " =    2.110
peak=   -3.073 closest distance to " CH2 TRP A 150 " =    1.170
peak=   -3.073 closest distance to " OD2 ASP A 171 " =    1.811
peak=   -3.063 closest distance to " CZ  PHE A  38 " =    2.011
peak=   -3.063 closest distance to " O   PRO A 198 " =    1.360
peak=   -3.051 closest distance to " O   HOH Z 139 " =    5.007
peak=   -3.034 closest distance to " CB  ASP A 132 " =    2.377
peak=   -3.019 closest distance to " C   GLN A  58 " =    1.981

================= 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    :  0.3841 0.3756   6.166660e+00   6.143404e+00
   1_bss:  0.3712 0.3631   6.148993e+00   6.122059e+00
   1_xyz:  0.2246 0.2474   5.708620e+00   5.797305e+00
   1_adp:  0.2038 0.2527   5.654767e+00   5.821455e+00
   1_occ:  0.2034 0.2531   5.654711e+00   5.822629e+00
   2_bss:  0.2001 0.2507   5.646225e+00   5.816930e+00
   2_xyz:  0.1480 0.1902   5.372697e+00   5.570355e+00
   2_adp:  0.1403 0.1801   5.320990e+00   5.517845e+00
   2_occ:  0.1402 0.1800   5.320065e+00   5.517031e+00
   3_bss:  0.1401 0.1793   5.318440e+00   5.514447e+00
   3_xyz:  0.1228 0.1649   5.216230e+00   5.431474e+00
   3_adp:  0.1191 0.1654   5.200607e+00   5.429825e+00
   3_occ:  0.1190 0.1654   5.200601e+00   5.429916e+00
   4_bss:  0.1189 0.1652   5.200545e+00   5.430008e+00
   4_xyz:  0.1192 0.1653   5.202602e+00   5.430805e+00
   4_adp:  0.1193 0.1634   5.197651e+00   5.420357e+00
   4_occ:  0.1193 0.1634   5.197587e+00   5.420312e+00
   5_bss:  0.1192 0.1633   5.197660e+00   5.420487e+00
   5_xyz:  0.1139 0.1606   5.166829e+00   5.405265e+00
   5_adp:  0.1132 0.1605   5.164470e+00   5.406592e+00
   5_occ:  0.1132 0.1605   5.164523e+00   5.406848e+00
   5_bss:  0.1131 0.1598   5.162808e+00   5.403691e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  50.000  -3.418  -0.139   3.971  -0.000   0.000   0.000
   1_xyz:  0.300  50.000  -3.418  -0.139   3.971  -0.000   0.000   0.000
   1_adp:  0.300  50.000  -3.418  -0.139   3.971  -0.000   0.000   0.000
   1_occ:  0.300  50.000  -3.418  -0.139   3.971  -0.000   0.000   0.000
   2_bss:  0.335  74.489  -3.049  -1.285   0.649  -0.000   0.000   0.000
   2_xyz:  0.335  74.489  -3.049  -1.285   0.649  -0.000   0.000   0.000
   2_adp:  0.335  74.489  -3.049  -1.285   0.649  -0.000   0.000   0.000
   2_occ:  0.335  74.489  -3.049  -1.285   0.649  -0.000   0.000   0.000
   3_bss:  0.334  70.754  -2.821  -1.681  -0.121  -0.000  -0.000  -0.000
   3_xyz:  0.334  70.754  -2.821  -1.681  -0.121  -0.000  -0.000  -0.000
   3_adp:  0.334  70.754  -2.821  -1.681  -0.121  -0.000  -0.000  -0.000
   3_occ:  0.334  70.754  -2.821  -1.681  -0.121  -0.000  -0.000  -0.000
   4_bss:  0.334  70.754  -2.447  -1.562  -0.115  -0.000  -0.000  -0.000
   4_xyz:  0.334  70.754  -2.447  -1.562  -0.115  -0.000  -0.000  -0.000
   4_adp:  0.334  70.754  -2.447  -1.562  -0.115  -0.000  -0.000  -0.000
   4_occ:  0.334  70.754  -2.447  -1.562  -0.115  -0.000  -0.000  -0.000
   5_bss:  0.328  66.091  -2.197  -1.404   0.010  -0.000   0.000   0.000
   5_xyz:  0.328  66.091  -2.197  -1.404   0.010  -0.000   0.000   0.000
   5_adp:  0.328  66.091  -2.197  -1.404   0.010  -0.000   0.000   0.000
   5_occ:  0.328  66.091  -2.197  -1.404   0.010  -0.000   0.000   0.000
   5_bss:  0.323  62.832  -2.015  -1.260   0.133  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  41.294 0.6292  0.7908    41396.350
   1_bss:  39.986 0.6430  0.8140    37943.676
   1_xyz:  24.699 0.8153  0.9788    15885.197
   1_adp:  25.659 0.8044  0.9673    16837.677
   1_occ:  25.709 0.8039  0.9662    16874.201
   2_bss:  25.209 0.8094  0.9294    16536.948
   2_xyz:  18.390 0.8763  0.9718     9384.145
   2_adp:  16.951 0.8901  0.9706     8456.834
   2_occ:  16.928 0.8903  0.9707     8439.716
   3_bss:  16.841 0.8910  0.9611     8377.028
   3_xyz:  15.099 0.9058  0.9695     7064.975
   3_adp:  14.992 0.9071  0.9608     6993.174
   3_occ:  14.992 0.9071  0.9607     6991.536
   4_bss:  14.989 0.9071  0.9666     6994.370
   4_xyz:  14.973 0.9074  0.9664     6994.082
   4_adp:  14.754 0.9092  0.9590     6877.456
   4_occ:  14.753 0.9092  0.9590     6875.638
   5_bss:  14.757 0.9092  0.9650     6877.235
   5_xyz:  14.397 0.9120  0.9683     6632.920
   5_adp:  14.383 0.9123  0.9617     6636.421
   5_occ:  14.385 0.9123  0.9617     6638.237
   5_bss:  14.348 0.9125  0.9667     6566.832
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.114   1.6829e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.114   1.6829e-01
   1_xyz:   1.287  0.010  0.080 15.189  0.005  4.115   8.6909e-02
   1_adp:   1.287  0.010  0.080 15.189  0.005  4.115   8.6909e-02
   1_occ:   1.287  0.010  0.080 15.189  0.005  4.115   8.6909e-02
   2_bss:   1.287  0.010  0.080 15.189  0.005  4.115   8.6909e-02
   2_xyz:   1.030  0.007  0.074 14.608  0.004  4.130   6.1117e-02
   2_adp:   1.030  0.007  0.074 14.608  0.004  4.130   6.1117e-02
   2_occ:   1.030  0.007  0.074 14.608  0.004  4.130   6.1117e-02
   3_bss:   1.030  0.007  0.074 14.608  0.004  4.130   6.1117e-02
   3_xyz:   1.052  0.009  0.078 14.628  0.004  4.138   6.3669e-02
   3_adp:   1.052  0.009  0.078 14.628  0.004  4.138   6.3669e-02
   3_occ:   1.052  0.009  0.078 14.628  0.004  4.138   6.3669e-02
   4_bss:   1.052  0.009  0.078 14.628  0.004  4.138   6.3669e-02
   4_xyz:   0.991  0.007  0.076 14.567  0.004  4.115   5.8285e-02
   4_adp:   0.991  0.007  0.076 14.567  0.004  4.115   5.8285e-02
   4_occ:   0.991  0.007  0.076 14.567  0.004  4.115   5.8285e-02
   5_bss:   0.991  0.007  0.076 14.567  0.004  4.115   5.8285e-02
   5_xyz:   1.054  0.009  0.081 14.563  0.004  4.119   6.6928e-02
   5_adp:   1.054  0.009  0.081 14.563  0.004  4.119   6.6928e-02
   5_occ:   1.054  0.009  0.081 14.563  0.004  4.119   6.6928e-02
   5_bss:   1.054  0.009  0.081 14.563  0.004  4.119   6.6928e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.580   2.4353e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.580   2.4353e-01
   1_xyz:   9.271  0.056  0.349 83.811  0.039  2.113   8.6977e-02
   1_adp:   9.271  0.056  0.349 83.811  0.039  2.113   8.6977e-02
   1_occ:   9.271  0.056  0.349 83.811  0.039  2.113   8.6977e-02
   2_bss:   9.271  0.056  0.349 83.811  0.039  2.113   8.6977e-02
   2_xyz:   6.921  0.035  0.231 83.132  0.053  2.285   8.9018e-02
   2_adp:   6.921  0.035  0.231 83.132  0.053  2.285   8.9018e-02
   2_occ:   6.921  0.035  0.231 83.132  0.053  2.285   8.9018e-02
   3_bss:   6.921  0.035  0.231 83.132  0.053  2.285   8.9018e-02
   3_xyz:   7.932  0.047  0.234 82.755  0.039  2.335   4.4688e-02
   3_adp:   7.932  0.047  0.234 82.755  0.039  2.335   4.4688e-02
   3_occ:   7.932  0.047  0.234 82.755  0.039  2.335   4.4688e-02
   4_bss:   7.932  0.047  0.234 82.755  0.039  2.335   4.4688e-02
   4_xyz:   7.244  0.041  0.243 82.453  0.038  2.347   3.6156e-02
   4_adp:   7.244  0.041  0.243 82.453  0.038  2.347   3.6156e-02
   4_occ:   7.244  0.041  0.243 82.453  0.038  2.347   3.6156e-02
   5_bss:   7.244  0.041  0.243 82.453  0.038  2.347   3.6156e-02
   5_xyz:   7.834  0.052  0.274 82.561  0.035  2.349   4.8170e-02
   5_adp:   7.834  0.052  0.274 82.561  0.035  2.349   4.8170e-02
   5_occ:   7.834  0.052  0.274 82.561  0.035  2.349   4.8170e-02
   5_bss:   7.834  0.052  0.274 82.561  0.035  2.349   4.8170e-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:  79.35   0.00  17.45  74.33   0.00  13.20  79.35   4.70  40.63
   1_occ:  79.35   0.00  17.45  74.33   0.00  13.20  79.35   4.70  40.63
   2_bss:  79.35   0.00  17.45  74.33   0.00  13.20  79.35   4.70  40.63
   2_xyz:  79.35   0.00  17.45  74.33   0.00  13.20  79.35   4.70  40.63
   2_adp:  78.62   0.87  17.17  75.08   0.87  12.91  78.62   5.44  40.35
   2_occ:  78.62   0.87  17.17  75.08   0.87  12.91  78.62   5.44  40.35
   3_bss:  78.62   0.87  17.17  75.08   0.87  12.91  78.62   5.44  40.35
   3_xyz:  78.62   0.87  17.17  75.08   0.87  12.91  78.62   5.44  40.35
   3_adp:  90.10   0.00  17.50  90.10   0.00  12.84  87.14   5.34  42.88
   3_occ:  90.10   0.00  17.50  90.10   0.00  12.84  87.14   5.34  42.88
   4_bss:  90.10   0.00  17.50  90.10   0.00  12.84  87.14   5.34  42.88
   4_xyz:  90.10   0.00  17.50  90.10   0.00  12.84  87.14   5.34  42.88
   4_adp:  90.98   0.41  17.03  90.98   0.41  12.51  86.97   5.05  41.62
   4_occ:  90.98   0.41  17.03  90.98   0.41  12.51  86.97   5.05  41.62
   5_bss:  90.98   0.41  17.03  90.98   0.41  12.51  86.97   5.05  41.62
   5_xyz:  90.98   0.41  17.03  90.98   0.41  12.51  86.97   5.05  41.62
   5_adp:  92.16   0.00  16.78  92.16   0.00  12.32  88.35   4.75  41.04
   5_occ:  92.16   0.00  16.78  92.16   0.00  12.32  88.35   4.75  41.04
   5_bss:  92.17   0.00  16.78  92.17   0.00  12.32  88.35   4.75  41.04
------------------------------------------------------------------------
 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:    1.481    0.011    0.393
   1_adp:    1.481    0.011    0.393
   1_occ:    1.481    0.011    0.393
   2_bss:    1.481    0.011    0.393
   2_xyz:    1.266    0.018    0.457
   2_adp:    1.266    0.018    0.457
   2_occ:    1.266    0.018    0.457
   3_bss:    1.266    0.018    0.457
   3_xyz:    1.154    0.021    0.505
   3_adp:    1.154    0.021    0.505
   3_occ:    1.154    0.021    0.505
   4_bss:    1.154    0.021    0.505
   4_xyz:    1.154    0.014    0.506
   4_adp:    1.154    0.014    0.506
   4_occ:    1.154    0.014    0.506
   5_bss:    1.154    0.014    0.506
   5_xyz:    1.299    0.040    0.523
   5_adp:    1.299    0.040    0.523
   5_occ:    1.299    0.040    0.523
   5_bss:    1.299    0.040    0.523
------------------------------------------------------------------------

CPU time actual refinement: 330.16


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_570/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_570/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_570/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_570/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_570/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 330.01 
  Macro-tasks:
    bulk solvent and scale       = 39.58  
    individual site refinement   = 139.90 
    weights calculation          = 29.10  
    collect and process          = 6.72   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 215.41 
  Micro-tasks:
    mask                            = 1.78   
    f_calc                          = 103.82 
    alpha_beta                      = 8.36   
    target                          = 1.17   
    gradients_wrt_atomic_parameters = 113.92 
    fmodel                         = 6.55   
    r_factors                      = 0.17   
    phase_errors                   = 11.21  
    foms                           = 0.31   
    TOTAL for micro-tasks          = 247.29 
NUMBER OF MASK CALCS=  4
Time per interpreted Python bytecode instruction: 4.617 micro seconds
Total CPU time: 5.72 minutes
from_scatterers_fft:    648 calls, 103.42 s
gradients_fft:          593 calls,  99.89 s

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

# Date 2008-01-16 Time 05:08:03 PST -0800 (1200488883.44 s)
Start R-work = 0.3841, R-free = 0.3756 (no bulk solvent and anisotropic scale)
Final R-work = 0.1330, R-free = 0.1762 (no bulk solvent and anisotropic scale)

Start R-work = 0.3712, R-free = 0.3631
Final R-work = 0.1131, R-free = 0.1598