# Date 2008-01-16 Time 04:43:50 PST -0800 (1200487430.79 s)
#phil __OFF__

Command line arguments: "../438.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 10167
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 438

-------------------------------------------------------------------------------
  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: (69.5475, 47.1647, 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: 3.27, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.5475, 47.1647, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.962 1.98079
Completeness in resolution range: 0.944549
Completeness with d_max=infinity: 0.941643

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9620
                             d_min =   1.9808

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: (69.5475, 47.1647, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.962 1.98079
Completeness in resolution range: 0.944549
Completeness with d_max=infinity: 0.941643

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9625 -  4.2382 [2184/2211]  1964   220  10.1%
  bin  2:  4.2382 -  3.3767 [2085/2101]  1873   212  10.2%
  bin  3:  3.3767 -  2.9536 [2068/2087]  1867   201   9.7%
  bin  4:  2.9536 -  2.6852 [2051/2081]  1845   206  10.0%
  bin  5:  2.6852 -  2.4937 [2014/2033]  1814   200   9.9%
  bin  6:  2.4937 -  2.3473 [2032/2068]  1823   209  10.3%
  bin  7:  2.3473 -  2.2301 [2015/2048]  1818   197   9.8%
  bin  8:  2.2301 -  2.1333 [1998/2033]  1791   207  10.4%
  bin  9:  2.1333 -  2.0514 [1996/2023]  1805   191   9.6%
  bin 10:  2.0514 -  1.9808 [1146/2054]  1030   116  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_438/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.54 -     2.22: 14
        2.22 -     2.89: 1288
        2.89 -     3.56: 4413
        3.56 -     4.23: 9152
        4.23 -     4.90: 13238
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OE1 GLN A  55 " - " O   HOH Z 403 "  1.545 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.622 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 "  1.814 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  43 " - " O   HOH Z 169 "  1.849 3.040 -x+1,y+1/2,-z+1/2
  ... (remaining 28100 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_438/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_438/model_refine_001.geo

CPU time processing inputs: 9.35


============================ 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 = 69.5475 47.16465 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: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3651   r_free= 0.3576   ksol= 0.00   Bsol= 0.00   scale= 0.945    |
|                                                                             |
| 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:   0.45 A                  |
| x-ray target function (ml) for work reflections: 6.131824                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9625 -  4.7269 0.99   1415  157 0.2917 0.2953      6.3901       6.346|
|  2:  4.7269 -  3.7717 0.99   1369  153 0.2839 0.2940      6.5281      6.5866|
|  3:  3.7717 -  3.3008 0.99   1329  147 0.3375 0.2880       6.491      6.4159|
|  4:  3.3008 -  3.0016 0.99   1327  140 0.3454 0.3839      6.3248      6.3908|
|  5:  3.0016 -  2.7880 0.99   1307  154 0.3842 0.3216      6.2044      6.1282|
|  6:  2.7880 -  2.6245 0.99   1322  146 0.3893 0.4295      6.1104      6.1187|
|  7:  2.6245 -  2.4937 0.99   1294  142 0.3781 0.3366      6.0644      5.9422|
|  8:  2.4937 -  2.3856 0.98   1300  148 0.4186 0.3748      6.0868        6.04|
|  9:  2.3856 -  2.2941 0.98   1310  142 0.4081 0.3821      5.9904      5.9708|
| 10:  2.2941 -  2.2152 0.98   1292  137 0.4280 0.4320      6.0159      5.9554|
| 11:  2.2152 -  2.1461 1.00   1289  154 0.4295 0.4116      5.9347      5.9355|
| 12:  2.1461 -  2.0850 0.97   1285  133 0.4227 0.4291      5.8579      5.9671|
| 13:  2.0850 -  2.0302 0.97   1269  141 0.4374 0.4484      5.8074      5.7596|
| 14:  2.0302 -  1.9808 0.41    522   65 0.3853 0.3622      5.7309      5.6729|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9625 -  4.7269  1415   157  0.79  26.22   0.86     0.80      43667.08|
|  2:  4.7269 -  3.7717  1369   153  0.81  24.79   0.96     0.89      57223.43|
|  3:  3.7717 -  3.3008  1329   147  0.76  30.13   0.95     0.90      57916.87|
|  4:  3.3008 -  3.0016  1327   140  0.71  34.29   0.96     0.85      51489.32|
|  5:  3.0016 -  2.7880  1307   154  0.66  39.21   0.96     0.82      41831.61|
|  6:  2.7880 -  2.6245  1322   146  0.63  41.15   0.96     0.80      37840.32|
|  7:  2.6245 -  2.4937  1294   142  0.65  40.00   0.99     0.82      33324.98|
|  8:  2.4937 -  2.3856  1300   148  0.65  39.46   0.96     0.84      29311.16|
|  9:  2.3856 -  2.2941  1310   142  0.66  39.30   0.99     0.86      26776.69|
| 10:  2.2941 -  2.2152  1292   137  0.63  41.53   1.00     0.84      25971.20|
| 11:  2.2152 -  2.1461  1289   154  0.59  44.64   0.98     0.85      27941.36|
| 12:  2.1461 -  2.0850  1285   133  0.57  46.80   1.00     0.83      27279.23|
| 13:  2.0850 -  2.0302  1269   141  0.55  48.68   0.98     0.79      24889.22|
| 14:  2.0302 -  1.9808   522    65  0.56  47.28   1.03     0.72      20100.36|
|alpha:            min =        0.72 max =            0.90 mean =         0.84|
|beta:             min =    20100.36 max =        57916.87 mean =     37046.56|
|figures of merit: min =        0.00 max =            1.00 mean =         0.67|
|phase err.(work): min =        0.00 max =           89.95 mean =        38.26|
|phase err.(test): min =        0.00 max =           89.74 mean =        38.18|
|-----------------------------------------------------------------------------|

============================== 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 = 7.117224              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.520   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.784433              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.169   (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 |  1.545 -  1.880:        5 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.880 -  2.216:        9 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.216 -  2.551:       25 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.551 -  2.887:     1263 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.887 -  3.222:     1882 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.222 -  3.558:     2531 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.558 -  3.893:     4630 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.893 -  4.229:     4522 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.229 -  4.564:     6037 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.564 -  4.900:     7201 |
|-----------------------------------------------------------------------------|
|-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 |        0.172 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.113    4.900  1.545 |       0.300 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.997)------------------------------------------|
|    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: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3651   r_free= 0.3576   ksol= 0.00   Bsol= 0.00   scale= 0.945    |
|                                                                             |
| 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:   0.45 A                  |
| x-ray target function (ml) for work reflections: 6.131824                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3519   r_free= 0.3416   ksol= 0.32   Bsol= 50.00   scale= 0.968   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.51,-2.17,4.23,-0.00,0.00,0.00); trace/3= -0.15                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 6.109864                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.222750              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.231   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.458614              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.830   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3519      final r-factor (work) = 0.1974          |
| start r-factor (free) = 0.3416      final r-factor (free) = 0.2220          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.1878 = 6.22 * 0.50 * 6.1118 + 1.00 * 0.1717                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.2124 = 6.22 * 0.50 * 5.8270 + 1.00 * 0.0826                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1974      final r-factor (work) = 0.1808          |
| start r-factor (free) = 0.2220      final r-factor (free) = 0.2273          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.6790 = 0.46 * 1.00 * 5.8270 + 1.00 * 0.0067                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5991 = 0.46 * 1.00 * 5.5323 + 1.00 * 0.0619                               |
|-----------------------------------------------------------------------------|
| number of iterations = 8       |    number of function evaluations = 8      |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.997)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    81.22   16.84    None  None   None       |
|    all(noH): 2823   0      0.00    81.22   16.84    None  None   None       |
|    Sol.    : 438    0      5.49    64.99   38.37    None  None   None       |
|    Mac.    : 2385   0      0.00    81.22   12.89    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.122:  579   |   5:    40.608 -  48.730:  131        |
|      1:     8.122 -  16.243: 1283   |   6:    48.730 -  56.852:   77        |
|      2:    16.243 -  24.365:  442   |   7:    56.852 -  64.973:   25        |
|      3:    24.365 -  32.487:  157   |   8:    64.973 -  73.095:    1        |
|      4:    32.487 -  40.608:  127   |   9:    73.095 -  81.217:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1808 r_free = 0.2273             target_work(ml) = 5.544         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1804 r_free = 0.2275             target_work(ml) = 5.544         |
| occupancies: max = 1.00  min = 0.16   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1804   r_free= 0.2275   ksol= 0.32   Bsol= 50.00   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.51,-2.17,4.23,-0.00,0.00,0.00); trace/3= -0.15                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.544101                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1767   r_free= 0.2252   ksol= 0.33   Bsol= 64.41   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.16,-2.44,0.50,-0.00,0.00,0.00); trace/3= -1.70                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.533348                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.828306              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.223   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.414904              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.915   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1767      final r-factor (work) = 0.1357          |
| start r-factor (free) = 0.2252      final r-factor (free) = 0.1762          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.9210 = 2.83 * 0.50 * 5.5428 + 1.00 * 0.0826                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.7317 = 2.83 * 0.50 * 5.4257 + 1.00 * 0.0589                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1357      final r-factor (work) = 0.1281          |
| start r-factor (free) = 0.1762      final r-factor (free) = 0.1717          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2919 = 0.41 * 1.00 * 5.4257 + 1.00 * 0.0408                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1952 = 0.41 * 1.00 * 5.2681 + 1.00 * 0.0094                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.997)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.45    81.34   17.20    None  None   None       |
|    all(noH): 2823   0      0.45    81.34   17.20    None  None   None       |
|    Sol.    : 438    0      5.93    77.70   40.55    None  None   None       |
|    Mac.    : 2385   0      0.45    81.34   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:     0.453 -   8.542:  697   |   5:    40.897 -  48.986:  111        |
|      1:     8.542 -  16.631: 1269   |   6:    48.986 -  57.075:   88        |
|      2:    16.631 -  24.720:  342   |   7:    57.075 -  65.164:   54        |
|      3:    24.720 -  32.808:  134   |   8:    65.164 -  73.252:   22        |
|      4:    32.808 -  40.897:  102   |   9:    73.252 -  81.341:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1281 r_free = 0.1717             target_work(ml) = 5.251         |
| occupancies: max = 1.00  min = 0.16   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1280 r_free = 0.1717             target_work(ml) = 5.251         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1280   r_free= 0.1717   ksol= 0.33   Bsol= 64.41   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.16,-2.44,0.50,-0.00,0.00,0.00); trace/3= -1.70                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.250908                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1279   r_free= 0.1707   ksol= 0.33   Bsol= 65.86   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.92,-2.14,-0.13,-0.00,-0.00,-0.00); trace/3= -1.73                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.248577                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.343495              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 124.404  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.247808              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 136.601  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1279      final r-factor (work) = 0.1140          |
| start r-factor (free) = 0.1707      final r-factor (free) = 0.1604          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.8650 = 3.34 * 0.50 * 5.2676 + 1.00 * 0.0589                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.7679 = 3.34 * 0.50 * 5.2004 + 1.00 * 0.0742                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1140      final r-factor (work) = 0.1126          |
| start r-factor (free) = 0.1604      final r-factor (free) = 0.1580          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.2981 = 0.25 * 1.00 * 5.2004 + 1.00 * 0.0094                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.2873 = 0.25 * 1.00 * 5.1604 + 1.00 * 0.0085                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.997)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.27    81.45   16.80    None  None   None       |
|    all(noH): 2823   0      1.27    81.45   16.80    None  None   None       |
|    Sol.    : 438    0      3.62    78.21   39.35    None  None   None       |
|    Mac.    : 2385   0      1.27    81.45   12.66    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.271 -   9.289:  884   |   5:    41.359 -  49.376:   97        |
|      1:     9.289 -  17.306: 1183   |   6:    49.376 -  57.394:   81        |
|      2:    17.306 -  25.324:  270   |   7:    57.394 -  65.411:   50        |
|      3:    25.324 -  33.341:  125   |   8:    65.411 -  73.429:   14        |
|      4:    33.341 -  41.359:  115   |   9:    73.429 -  81.446:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1126 r_free = 0.1580             target_work(ml) = 5.153         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1124 r_free = 0.1579             target_work(ml) = 5.153         |
| occupancies: max = 1.00  min = 0.14   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1124   r_free= 0.1579   ksol= 0.33   Bsol= 65.86   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.92,-2.14,-0.13,-0.00,-0.00,-0.00); trace/3= -1.73                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.152599                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1123   r_free= 0.1579   ksol= 0.34   Bsol= 65.86   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.70,-1.96,-0.28,-0.00,-0.00,-0.00); trace/3= -1.64                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.152477                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.443503              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 155.883  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.392256              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.890  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1123      final r-factor (work) = 0.1121          |
| start r-factor (free) = 0.1579      final r-factor (free) = 0.1574          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.3788 = 2.44 * 0.50 * 5.1604 + 1.00 * 0.0742                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.3587 = 2.44 * 0.50 * 5.1520 + 1.00 * 0.0642                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1121      final r-factor (work) = 0.1117          |
| start r-factor (free) = 0.1574      final r-factor (free) = 0.1572          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0294 = 0.39 * 1.00 * 5.1520 + 1.00 * 0.0084                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0284 = 0.39 * 1.00 * 5.1488 + 1.00 * 0.0088                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.997)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.82    82.32   16.63    None  None   None       |
|    all(noH): 2823   0      0.82    82.32   16.63    None  None   None       |
|    Sol.    : 438    0      2.87    78.67   39.10    None  None   None       |
|    Mac.    : 2385   0      0.82    82.32   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:     0.820 -   8.970:  852   |   5:    41.571 -  49.721:   89        |
|      1:     8.970 -  17.120: 1206   |   6:    49.721 -  57.871:   82        |
|      2:    17.120 -  25.270:  275   |   7:    57.871 -  66.021:   47        |
|      3:    25.270 -  33.420:  133   |   8:    66.021 -  74.171:   14        |
|      4:    33.420 -  41.571:  121   |   9:    74.171 -  82.322:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1117 r_free = 0.1572             target_work(ml) = 5.150         |
| occupancies: max = 1.00  min = 0.14   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1116 r_free = 0.1572             target_work(ml) = 5.150         |
| occupancies: max = 1.00  min = 0.11   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1116   r_free= 0.1572   ksol= 0.34   Bsol= 65.86   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.70,-1.96,-0.28,-0.00,-0.00,-0.00); trace/3= -1.64                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.150297                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1116   r_free= 0.1572   ksol= 0.33   Bsol= 65.86   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.55,-1.81,-0.20,-0.00,-0.00,-0.00); trace/3= -1.52                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.150229                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.998426              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 160.842  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.714935              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 130.335  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1116      final r-factor (work) = 0.1116          |
| start r-factor (free) = 0.1572      final r-factor (free) = 0.1583          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.2092 = 2.00 * 0.50 * 5.1490 + 1.00 * 0.0642                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.2076 = 2.00 * 0.50 * 5.1513 + 1.00 * 0.0604                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1116      final r-factor (work) = 0.1113          |
| start r-factor (free) = 0.1583      final r-factor (free) = 0.1597          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.9942 = 2.71 * 1.00 * 5.1513 + 1.00 * 0.0088                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.9936 = 2.71 * 1.00 * 5.1504 + 1.00 * 0.0105                              |
|-----------------------------------------------------------------------------|
| number of iterations = 19      |    number of function evaluations = 20     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.997)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.20   16.78    None  None   None       |
|    all(noH): 2823   0      0.00    87.20   16.78    None  None   None       |
|    Sol.    : 438    0      4.47    81.71   40.35    None  None   None       |
|    Mac.    : 2385   0      0.00    87.20   12.46    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.720:  844   |   5:    43.599 -  52.318:   97        |
|      1:     8.720 -  17.440: 1242   |   6:    52.318 -  61.038:   81        |
|      2:    17.440 -  26.159:  260   |   7:    61.038 -  69.758:   39        |
|      3:    26.159 -  34.879:  127   |   8:    69.758 -  78.478:   16        |
|      4:    34.879 -  43.599:  111   |   9:    78.478 -  87.197:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1113 r_free = 0.1597             target_work(ml) = 5.156         |
| occupancies: max = 1.00  min = 0.11   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1113 r_free = 0.1597             target_work(ml) = 5.156         |
| occupancies: max = 1.00  min = 0.07   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1113   r_free= 0.1597   ksol= 0.33   Bsol= 65.86   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.55,-1.81,-0.20,-0.00,-0.00,-0.00); trace/3= -1.52                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.156238                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9625 -  4.7269 0.99   1415  157 0.1013 0.1355      5.4278      5.5866|
|  2:  4.7269 -  3.7717 0.99   1369  153 0.0852 0.1087      5.4426      5.6302|
|  3:  3.7717 -  3.3008 0.99   1329  147 0.1047 0.1515      5.4654      5.8309|
|  4:  3.3008 -  3.0016 0.99   1327  140 0.1186 0.1541      5.4253      5.5963|
|  5:  3.0016 -  2.7880 0.99   1307  154 0.1289 0.1586      5.3077      5.4982|
|  6:  2.7880 -  2.6245 0.99   1322  146 0.1229 0.2049      5.2127       5.514|
|  7:  2.6245 -  2.4937 0.99   1294  142 0.1242 0.1650      5.1639      5.3268|
|  8:  2.4937 -  2.3856 0.98   1300  148 0.1115 0.1613      5.0765      5.3057|
|  9:  2.3856 -  2.2941 0.98   1310  142 0.1169 0.2021      5.0285      5.3708|
| 10:  2.2941 -  2.2152 0.98   1292  137 0.1129 0.1681      4.9613      5.1715|
| 11:  2.2152 -  2.1461 1.00   1289  154 0.1154 0.1862      4.9425      5.3135|
| 12:  2.1461 -  2.0850 0.97   1285  133 0.1169 0.1704      4.9062      5.1954|
| 13:  2.0850 -  2.0302 0.97   1269  141 0.1105 0.1869      4.8068      5.0458|
| 14:  2.0302 -  1.9808 0.41    522   65 0.0921 0.1770      4.6514      4.9887|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9625 -  4.7269  1415   157  0.93   9.84   0.97     0.94       8056.00|
|  2:  4.7269 -  3.7717  1369   153  0.95   8.21   1.00     0.99       9363.62|
|  3:  3.7717 -  3.3008  1329   147  0.93  11.37   1.02     1.02      10253.91|
|  4:  3.3008 -  3.0016  1327   140  0.92  13.30   1.00     0.99       9825.77|
|  5:  3.0016 -  2.7880  1307   154  0.90  15.67   0.99     0.97       8154.67|
|  6:  2.7880 -  2.6245  1322   146  0.89  16.80   0.98     0.95       7239.17|
|  7:  2.6245 -  2.4937  1294   142  0.91  15.43   0.98     0.95       6223.72|
|  8:  2.4937 -  2.3856  1300   148  0.91  15.47   0.98     0.95       5633.30|
|  9:  2.3856 -  2.2941  1310   142  0.90  15.99   0.99     0.95       5083.59|
| 10:  2.2941 -  2.2152  1292   137  0.90  16.05   0.98     0.94       4479.19|
| 11:  2.2152 -  2.1461  1289   154  0.90  16.59   0.98     0.95       4526.96|
| 12:  2.1461 -  2.0850  1285   133  0.90  16.46   0.98     0.97       4275.43|
| 13:  2.0850 -  2.0302  1269   141  0.89  17.10   0.98     0.95       3627.79|
| 14:  2.0302 -  1.9808   522    65  0.92  13.85   0.95     0.91       2572.49|
|alpha:            min =        0.91 max =            1.02 mean =         0.96|
|beta:             min =     2572.49 max =        10253.91 mean =      6591.70|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.84 mean =        14.40|
|phase err.(test): min =        0.00 max =           89.97 mean =        13.90|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1111   r_free= 0.1597   ksol= 0.32   Bsol= 58.72   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.27,-1.54,0.02,-0.00,0.00,0.00); trace/3= -1.26                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.156360                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1111   r_free= 0.1597   ksol= 0.32   Bsol= 58.72   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.27,-1.54,0.02,-0.00,0.00,0.00); trace/3= -1.26                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.156360                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9625 -  4.7269 0.99   1415  157 0.1008 0.1352      5.4241      5.5837|
|  2:  4.7269 -  3.7717 0.99   1369  153 0.0849 0.1085        5.44      5.6274|
|  3:  3.7717 -  3.3008 0.99   1329  147 0.1046 0.1517      5.4642      5.8324|
|  4:  3.3008 -  3.0016 0.99   1327  140 0.1189 0.1547      5.4272      5.5983|
|  5:  3.0016 -  2.7880 0.99   1307  154 0.1291 0.1588      5.3098         5.5|
|  6:  2.7880 -  2.6245 0.99   1322  146 0.1231 0.2058      5.2146      5.5167|
|  7:  2.6245 -  2.4937 0.99   1294  142 0.1243 0.1652      5.1656      5.3286|
|  8:  2.4937 -  2.3856 0.98   1300  148 0.1116 0.1614      5.0776      5.3063|
|  9:  2.3856 -  2.2941 0.98   1310  142 0.1169 0.2020      5.0289      5.3704|
| 10:  2.2941 -  2.2152 0.98   1292  137 0.1129 0.1680      4.9614      5.1717|
| 11:  2.2152 -  2.1461 1.00   1289  154 0.1154 0.1861      4.9424      5.3133|
| 12:  2.1461 -  2.0850 0.97   1285  133 0.1169 0.1703      4.9061      5.1948|
| 13:  2.0850 -  2.0302 0.97   1269  141 0.1104 0.1873      4.8069      5.0463|
| 14:  2.0302 -  1.9808 0.41    522   65 0.0922 0.1769      4.6524      4.9887|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9625 -  4.7269  1415   157  0.93   9.80   0.97     0.94       7988.20|
|  2:  4.7269 -  3.7717  1369   153  0.95   8.17   1.01     0.99       9319.69|
|  3:  3.7717 -  3.3008  1329   147  0.93  11.36   1.03     1.02      10238.81|
|  4:  3.3008 -  3.0016  1327   140  0.92  13.33   1.01     0.99       9858.43|
|  5:  3.0016 -  2.7880  1307   154  0.90  15.71   1.00     0.97       8191.94|
|  6:  2.7880 -  2.6245  1322   146  0.89  16.84   0.98     0.96       7269.97|
|  7:  2.6245 -  2.4937  1294   142  0.91  15.46   0.99     0.96       6249.50|
|  8:  2.4937 -  2.3856  1300   148  0.91  15.51   1.00     0.96       5647.56|
|  9:  2.3856 -  2.2941  1310   142  0.90  16.00   1.00     0.96       5089.52|
| 10:  2.2941 -  2.2152  1292   137  0.90  16.04   0.99     0.95       4475.79|
| 11:  2.2152 -  2.1461  1289   154  0.90  16.59   0.99     0.96       4523.86|
| 12:  2.1461 -  2.0850  1285   133  0.90  16.46   1.00     0.98       4273.82|
| 13:  2.0850 -  2.0302  1269   141  0.89  17.11   0.99     0.96       3629.31|
| 14:  2.0302 -  1.9808   522    65  0.92  13.86   0.97     0.92       2576.20|
|alpha:            min =        0.92 max =            1.02 mean =         0.97|
|beta:             min =     2576.20 max =        10238.81 mean =      6592.25|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.76 mean =        14.41|
|phase err.(test): min =        0.00 max =           89.97 mean =        13.92|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.997)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.20   16.79    None  None   None       |
|    all(noH): 2823   0      0.00    87.20   16.79    None  None   None       |
|    Sol.    : 438    0      4.47    81.72   40.35    None  None   None       |
|    Mac.    : 2385   0      0.00    87.20   12.46    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -   8.723:  844   |   5:    43.602 -  52.321:   97        |
|      1:     8.723 -  17.442: 1242   |   6:    52.321 -  61.041:   81        |
|      2:    17.442 -  26.162:  260   |   7:    61.041 -  69.761:   39        |
|      3:    26.162 -  34.882:  127   |   8:    69.761 -  78.480:   16        |
|      4:    34.882 -  43.602:  111   |   9:    78.480 -  87.200:    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)= 286         
Filter by distance & map next to the model:
   mapped sites are within: 0.672 - 4.886
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 282 from: 286
   mapped sites are within: 0.705 - 4.886

peak=    5.478 closest distance to " O   HOH Z 113 " =    2.215
peak=    5.245 closest distance to " CB  GLN A 223 " =    1.454
peak=    5.139 closest distance to " CG  PRO A  54 " =    1.337
peak=    5.059 closest distance to " CB  ARG A 275 " =    0.972
peak=    4.778 closest distance to " CB  GLN A 183 " =    1.279
peak=    4.694 closest distance to " O   HOH Z 126 " =    1.830
peak=    4.677 closest distance to " CG  PRO A 213 " =    1.184
peak=    4.668 closest distance to " CG  PRO A 198 " =    1.240
peak=    4.654 closest distance to " CB  ARG A  79 " =    1.434
peak=    4.639 closest distance to " CZ  PHE A 218 " =    1.099
peak=    4.620 closest distance to " NE2 GLN A  11 " =    1.068
peak=    4.615 closest distance to " CG  PRO A 280 " =    0.863
peak=    4.592 closest distance to " O   HOH Z 232 " =    2.424
peak=    4.559 closest distance to " CB  PRO A  54 " =    0.980
peak=    4.553 closest distance to " O   HOH Z  19 " =    2.236
peak=    4.551 closest distance to " CG  PRO A  90 " =    1.135
peak=    4.529 closest distance to " CB  ARG A 190 " =    1.687
peak=    4.528 closest distance to " CB  SER A  63 " =    1.138
peak=    4.495 closest distance to " CA  TYR A  30 " =    0.926
peak=    4.432 closest distance to " O   HOH Z 369 " =    2.272
peak=    4.398 closest distance to " O   HOH Z 142 " =    1.614
peak=    4.380 closest distance to " CB  GLU A 152 " =    1.140
peak=    4.375 closest distance to " O   HOH Z  78 " =    1.718
peak=    4.369 closest distance to " O   HOH Z 287 " =    1.925
peak=    4.361 closest distance to " CD2 TRP A 179 " =    1.349
peak=    4.349 closest distance to " C   PRO A 198 " =    1.514
peak=    4.289 closest distance to " O   HOH Z 298 " =    1.841
peak=    4.240 closest distance to " O   HOH Z 188 " =    2.957
peak=    4.239 closest distance to " CA  ARG A  36 " =    1.062
peak=    4.217 closest distance to " CB  ASN A 148 " =    1.490
peak=    4.171 closest distance to " O   HOH Z 303 " =    2.120
peak=    4.159 closest distance to " CE  LYS A  76 " =    0.878
peak=    4.116 closest distance to " CG  PRO A 243 " =    1.043
peak=    4.103 closest distance to " CB  ARG A  79 " =    0.950
peak=    4.058 closest distance to " ND2 ASN A 249 " =    0.879
peak=    4.052 closest distance to " O   HOH Z 427 " =    3.057
peak=    4.051 closest distance to " O   HOH Z 180 " =    2.189
peak=    4.049 closest distance to " CG2 VAL A 257 " =    0.799
peak=    4.049 closest distance to " ND2 ASN A 187 " =    1.481
peak=    4.048 closest distance to " O   HOH Z 406 " =    1.624
peak=    4.037 closest distance to " NZ  LYS A 117 " =    3.207
peak=    4.004 closest distance to " CB  GLU A 277 " =    3.660
peak=    3.998 closest distance to " O   HOH Z 250 " =    1.435
peak=    3.993 closest distance to " O   HOH Z 158 " =    3.051
peak=    3.992 closest distance to " O   HOH Z 346 " =    1.778
peak=    3.989 closest distance to " OG ASER A 258 " =    3.160
peak=    3.988 closest distance to " CA  ARG A 195 " =    1.270
peak=    3.987 closest distance to " CB  LEU A 228 " =    1.109
peak=    3.973 closest distance to " O   HOH Z  15 " =    2.130
peak=    3.971 closest distance to " CB  VAL A 265 " =    1.223
peak=    3.953 closest distance to " CD  ARG A 269 " =    0.961
peak=    3.948 closest distance to " O   HOH Z 234 " =    3.721
peak=    3.943 closest distance to " O   HOH Z 423 " =    2.004
peak=    3.942 closest distance to " O   HOH Z 313 " =    2.056
peak=    3.938 closest distance to " O  BHOH Z 338 " =    2.323
peak=    3.902 closest distance to " CD2 LEU A 297 " =    0.894
peak=    3.891 closest distance to " CD  ARG A 159 " =    0.757
peak=    3.881 closest distance to " O   SER A  87 " =    2.237
peak=    3.875 closest distance to " CB  ASN A  39 " =    0.884
peak=    3.873 closest distance to " CB  TYR A 169 " =    0.737
peak=    3.860 closest distance to " CZ3 TRP A 266 " =    1.123
peak=    3.856 closest distance to " O   ASN A  74 " =    1.427
peak=    3.854 closest distance to " O   HOH Z 359 " =    1.635
peak=    3.852 closest distance to " CB  VAL A 202 " =    1.546
peak=    3.851 closest distance to " O   HOH Z 392 " =    2.781
peak=    3.851 closest distance to " O   HOH Z 389 " =    1.836
peak=    3.835 closest distance to " O   HOH Z 411 " =    4.006
peak=    3.832 closest distance to " CG  GLU A  37 " =    0.879
peak=    3.830 closest distance to " O   HOH Z 126 " =    1.615
peak=    3.823 closest distance to " CB  TRP A 266 " =    1.033
peak=    3.822 closest distance to " O   HOH Z 272 " =    1.865
peak=    3.814 closest distance to " CB  GLU A  46 " =    0.991
peak=    3.803 closest distance to " O   HOH Z  43 " =    1.910
peak=    3.802 closest distance to " CB  GLU A 128 " =    0.990
peak=    3.782 closest distance to " O   HOH Z 185 " =    1.812
peak=    3.776 closest distance to " CG2 ILE A 120 " =    1.170
peak=    3.768 closest distance to " O   HOH Z  40 " =    1.818
peak=    3.757 closest distance to " CB  THR A  31 " =    1.599
peak=    3.753 closest distance to " CG  ARG A  66 " =    2.388
peak=    3.744 closest distance to " CA  ASN A 215 " =    1.058
peak=    3.741 closest distance to " CA  TYR A  30 " =    1.054
peak=    3.737 closest distance to " CB  ASN A 142 " =    1.066
peak=    3.735 closest distance to " CA  ALA A  51 " =    0.946
peak=    3.732 closest distance to " N   ASN A  39 " =    1.280
peak=    3.724 closest distance to " O   HOH Z 214 " =    2.248
peak=    3.722 closest distance to " O   HOH Z 402 " =    1.358
peak=    3.717 closest distance to " OG BSER A 164 " =    2.308
peak=    3.704 closest distance to " OE1 GLN A  55 " =    1.480
peak=    3.702 closest distance to " O   HOH Z 361 " =    3.708
peak=    3.682 closest distance to " O   HOH Z 280 " =    2.956
peak=    3.672 closest distance to " O   HOH Z 353 " =    2.699
peak=    3.667 closest distance to " O   HOH Z 209 " =    2.262
peak=    3.658 closest distance to " O   HOH Z  97 " =    2.345
peak=    3.654 closest distance to " OD1 ASN A  69 " =    2.550
peak=    3.646 closest distance to " NH1AARG A 145 " =    1.336
peak=    3.642 closest distance to " O   HOH Z  59 " =    2.180
peak=    3.639 closest distance to " CA  ALA A 160 " =    0.897
peak=    3.636 closest distance to " O   HOH Z 337 " =    3.619
peak=    3.632 closest distance to " N   TYR A 116 " =    1.579
peak=    3.621 closest distance to " O   HOH Z 133 " =    2.871
peak=    3.618 closest distance to " O   HOH Z  61 " =    1.636
peak=    3.615 closest distance to " CB  ASP A 140 " =    1.132
peak=    3.614 closest distance to " CB  PRO A  90 " =    1.071
peak=    3.601 closest distance to " O   HOH Z 325 " =    2.363
peak=    3.600 closest distance to " N   HIS A 108 " =    1.865
peak=    3.591 closest distance to " CD  LYS A 166 " =    1.268
peak=    3.588 closest distance to " CB  ASN A 110 " =    1.121
peak=    3.583 closest distance to " NZ  LYS A  48 " =    1.172
peak=    3.567 closest distance to " O   HOH Z 368 " =    2.149
peak=    3.565 closest distance to " CZ  PHE A  38 " =    1.230
peak=    3.560 closest distance to " O   HOH Z 128 " =    2.038
peak=    3.559 closest distance to " O   HOH Z 261 " =    2.031
peak=    3.558 closest distance to " O   HOH Z 291 " =    1.533
peak=    3.556 closest distance to " CG  LEU A 167 " =    1.210
peak=    3.549 closest distance to " O   HOH Z 265 " =    2.100
peak=    3.548 closest distance to " N   ARG A 156 " =    1.417
peak=    3.543 closest distance to " CD1 LEU A  96 " =    0.705
peak=    3.541 closest distance to " O   THR A 220 " =    1.241
peak=    3.541 closest distance to " CB  ASN A 215 " =    1.187
peak=    3.540 closest distance to " CG  MET A 185 " =    1.130
peak=    3.537 closest distance to " O   HOH Z 126 " =    1.897
peak=    3.530 closest distance to " O   HOH Z 193 " =    1.843
peak=    3.523 closest distance to " O   HOH Z 203 " =    1.685
peak=    3.523 closest distance to " O   HOH Z 327 " =    1.530
peak=    3.518 closest distance to " CE1 TYR A 186 " =    1.280
peak=    3.501 closest distance to " O   HOH Z  80 " =    1.742
peak=    3.498 closest distance to " CA  TYR A 116 " =    1.356
peak=    3.497 closest distance to " O   HOH Z   1 " =    2.039
peak=    3.491 closest distance to " O   HOH Z  97 " =    2.012
peak=    3.484 closest distance to " CG1BVAL A  72 " =    1.723
peak=    3.484 closest distance to " CA  ALA A 154 " =    1.030
peak=    3.478 closest distance to " CA  MET A 105 " =    1.028
peak=    3.474 closest distance to " CG  PHE A 204 " =    0.940
peak=    3.473 closest distance to " O   HOH Z 172 " =    3.782
peak=    3.471 closest distance to " O   HOH Z 422 " =    2.652
peak=    3.462 closest distance to " O   HOH Z 371 " =    2.963
peak=    3.459 closest distance to " CG  GLN A  11 " =    1.618
peak=    3.442 closest distance to " O   HOH Z  10 " =    1.764
peak=    3.441 closest distance to " CD1 ILE A 199 " =    1.087
peak=    3.439 closest distance to " CA  ASN A 217 " =    1.209
peak=    3.435 closest distance to " CB  THR A  52 " =    0.716
peak=    3.435 closest distance to " O   HOH Z 425 " =    1.957
peak=    3.425 closest distance to " CA  ALA A 158 " =    1.294
peak=    3.424 closest distance to " CA  VAL A 125 " =    1.106
peak=    3.416 closest distance to " O   HOH Z 299 " =    4.375
peak=    3.414 closest distance to " O   HOH Z 421 " =    2.000
peak=    3.414 closest distance to " CA  THR A 264 " =    0.920
peak=    3.414 closest distance to " O   HOH Z 403 " =    1.588
peak=    3.413 closest distance to " O   HOH Z  44 " =    1.783
peak=    3.408 closest distance to " CD1 LEU A 300 " =    1.140
peak=    3.407 closest distance to " CA  ASP A 191 " =    1.269
peak=    3.405 closest distance to " NE2 GLN A  77 " =    3.265
peak=    3.404 closest distance to " CG1 VAL A 153 " =    1.032
peak=    3.400 closest distance to " O   THR A 182 " =    1.392
peak=    3.396 closest distance to " CB  ALA A 248 " =    1.305
peak=    3.390 closest distance to " O   HOH Z 148 " =    3.473
peak=    3.384 closest distance to " O   HOH Z 245 " =    1.327
peak=    3.379 closest distance to " CB  GLN A  89 " =    1.329
peak=    3.379 closest distance to " O   HOH Z  88 " =    3.370
peak=    3.377 closest distance to " CA  ASP A 124 " =    0.736
peak=    3.372 closest distance to " CG1 ILE A  49 " =    1.636
peak=    3.371 closest distance to " NH2BARG A 145 " =    2.126
peak=    3.371 closest distance to " CA  SER A  87 " =    1.014
peak=    3.370 closest distance to " CB  ALA A 114 " =    0.802
peak=    3.363 closest distance to " N   PHE A 130 " =    1.231
peak=    3.359 closest distance to " O   HOH Z 285 " =    2.390
peak=    3.358 closest distance to " O   HOH Z 173 " =    1.922
peak=    3.357 closest distance to " O   HOH Z  21 " =    1.853
peak=    3.349 closest distance to " CB  TRP A 179 " =    1.412
peak=    3.345 closest distance to " O   HOH Z 371 " =    1.568
peak=    3.344 closest distance to " OE2 GLU A  53 " =    1.699
peak=    3.343 closest distance to " CA  ILE A 234 " =    1.005
peak=    3.342 closest distance to " CG AARG A 275 " =    1.143
peak=    3.340 closest distance to " O   HOH Z 128 " =    2.288
peak=    3.340 closest distance to " O   HOH Z 361 " =    2.521
peak=    3.338 closest distance to " O   HOH Z 106 " =    4.149
peak=    3.336 closest distance to " O   HOH Z 383 " =    2.050
peak=    3.336 closest distance to " OG  SER A  22 " =    2.653
peak=    3.332 closest distance to " CA  ASN A 176 " =    1.460
peak=    3.329 closest distance to " O   HOH Z 393 " =    3.168
peak=    3.324 closest distance to " CZ2 TRP A 179 " =    1.696
peak=    3.324 closest distance to " CB  SER A 141 " =    1.047
peak=    3.322 closest distance to " O   HOH Z 417 " =    3.254
peak=    3.311 closest distance to " O   HOH Z 163 " =    1.828
peak=    3.308 closest distance to " O   HOH Z 394 " =    3.987
peak=    3.307 closest distance to " CD1AILE A 234 " =    0.943
peak=    3.304 closest distance to " CB  SER A   3 " =    1.268
peak=    3.304 closest distance to " O   ALA A 165 " =    1.517
peak=    3.294 closest distance to " CG2 VAL A 197 " =    1.082
peak=    3.294 closest distance to " CB  TYR A 116 " =    0.739
peak=    3.293 closest distance to " CB  SER A  26 " =    1.812
peak=    3.293 closest distance to " O   HOH Z 294 " =    1.510
peak=    3.293 closest distance to " CA  ARG A 102 " =    1.116
peak=    3.291 closest distance to " CA  ASN A 127 " =    1.164
peak=    3.289 closest distance to " CB  GLN A 103 " =    0.823
peak=    3.287 closest distance to " O   HOH Z 258 " =    2.072
peak=    3.287 closest distance to " O   HOH Z  54 " =    1.680
peak=    3.286 closest distance to " OG BSER A 134 " =    2.830
peak=    3.277 closest distance to " NE2 HIS A 207 " =    1.156
peak=    3.274 closest distance to " O   HOH Z  88 " =    2.576
peak=    3.273 closest distance to " CB  ASP A 298 " =    1.171
peak=    3.272 closest distance to " OD2 ASP A 286 " =    3.166
peak=    3.271 closest distance to " CB  ILE A 120 " =    1.273
peak=    3.268 closest distance to " N   GLY A  98 " =    1.061
peak=    3.264 closest distance to " CB  TYR A 169 " =    0.823
peak=    3.263 closest distance to " CG  ARG A  66 " =    2.978
peak=    3.260 closest distance to " O   HOH Z 193 " =    2.033
peak=    3.249 closest distance to " CB  GLN A  88 " =    1.177
peak=    3.248 closest distance to " O   HOH Z 344 " =    3.115
peak=    3.247 closest distance to " CB  ALA A 291 " =    1.205
peak=    3.246 closest distance to " O   HOH Z 419 " =    2.084
peak=    3.230 closest distance to " CB  ALA A   1 " =    4.886
peak=    3.228 closest distance to " O   HOH Z 273 " =    2.878
peak=    3.225 closest distance to " CG2 ILE A  20 " =    1.422
peak=    3.223 closest distance to " O   HOH Z 365 " =    2.828
peak=    3.222 closest distance to " O   THR A 251 " =    1.109
peak=    3.222 closest distance to " CB  LEU A  83 " =    0.750
peak=    3.219 closest distance to " CA  ARG A 159 " =    1.301
peak=    3.217 closest distance to " O   HOH Z 251 " =    1.572
peak=    3.213 closest distance to " CB  ARG A 138 " =    0.908
peak=    3.212 closest distance to " OH  TYR A 116 " =    1.053
peak=    3.207 closest distance to " CA  LYS A 117 " =    1.224
peak=    3.205 closest distance to " OG BSER A  99 " =    2.324
peak=    3.204 closest distance to " O   HOH Z 248 " =    1.490
peak=    3.201 closest distance to " CD  LYS A 119 " =    1.378
peak=    3.200 closest distance to " CD BLYS A 290 " =    0.884
peak=    3.198 closest distance to " O   GLY A  91 " =    1.467
peak=    3.192 closest distance to " OG1 THR A 264 " =    0.713
peak=    3.191 closest distance to " O   HOH Z 147 " =    1.857
peak=    3.188 closest distance to " CB  ALA A 291 " =    0.794
peak=    3.187 closest distance to " O   HOH Z 227 " =    1.471
peak=    3.185 closest distance to " CB  GLN A 205 " =    1.123
peak=    3.185 closest distance to " O   HOH Z 407 " =    2.601
peak=    3.184 closest distance to " O   HOH Z 271 " =    2.680
peak=    3.183 closest distance to " CB  ARG A 139 " =    0.978
peak=    3.182 closest distance to " CB  PRO A 198 " =    1.237
peak=    3.180 closest distance to " O   HOH Z 290 " =    0.971
peak=    3.177 closest distance to " O   ALA A 158 " =    1.202
peak=    3.177 closest distance to " O   HOH Z 285 " =    1.876
peak=    3.172 closest distance to " O   TYR A 116 " =    1.481
peak=    3.171 closest distance to " CG2 THR A 221 " =    1.177
peak=    3.170 closest distance to " CA  ALA A  21 " =    1.163
peak=    3.170 closest distance to " O   HOH Z 426 " =    1.834
peak=    3.169 closest distance to " CG2 ILE A 234 " =    0.839
peak=    3.168 closest distance to " O   HOH Z  40 " =    2.132
peak=    3.167 closest distance to " CB  SER A 212 " =    1.135
peak=    3.160 closest distance to " CA  ALA A 233 " =    1.348
peak=    3.158 closest distance to " CA  THR A 221 " =    1.027
peak=    3.156 closest distance to " O   HOH Z   1 " =    2.131
peak=    3.153 closest distance to " O   ALA A   1 " =    1.654
peak=    3.152 closest distance to " CB  PRO A 243 " =    1.556
peak=    3.148 closest distance to " CG1 ILE A  33 " =    1.192
peak=    3.148 closest distance to " N   VAL A 265 " =    1.274
peak=    3.147 closest distance to " CB  ASN A 173 " =    1.137
peak=    3.145 closest distance to " CB  ALA A 227 " =    1.194
peak=    3.139 closest distance to " CB  HIS A 108 " =    0.838
peak=    3.134 closest distance to " CG2AVAL A 121 " =    2.258
peak=    3.132 closest distance to " CA  ILE A 106 " =    0.831
peak=    3.128 closest distance to " OG1 THR A 221 " =    1.336
peak=    3.128 closest distance to " CD2 TYR A 186 " =    1.030
peak=    3.128 closest distance to " CA  ALA A 248 " =    1.097
peak=    3.126 closest distance to " CG  ARG A 138 " =    1.199
peak=    3.124 closest distance to " O   HOH Z  40 " =    1.471
peak=    3.123 closest distance to " OD1 ASN A 301 " =    1.598
peak=    3.115 closest distance to " N   ASN A 127 " =    1.266
peak=    3.108 closest distance to " O   HOH Z 258 " =    1.630
peak=    3.108 closest distance to " CA  LYS A 290 " =    1.145
peak=    3.106 closest distance to " CA  ARG A 139 " =    0.944
peak=    3.097 closest distance to " CD  ARG A  66 " =    2.425
peak=    3.089 closest distance to " CA  ASP A 140 " =    1.250
peak=    3.088 closest distance to " N   ASP A 162 " =    1.110
peak=    3.087 closest distance to " NE  ARG A  79 " =    0.952
peak=    3.087 closest distance to " O   HOH Z 371 " =    3.335
peak=    3.077 closest distance to " O   SER A 164 " =    1.285
peak=    3.075 closest distance to " O   HOH Z 154 " =    2.403
peak=    3.073 closest distance to " O   HOH Z 305 " =    3.562
peak=    3.062 closest distance to " O   HOH Z  88 " =    2.541
peak=    3.061 closest distance to " CB  MET A  47 " =    1.204
peak=    3.056 closest distance to " O   TRP A 274 " =    1.847
peak=    3.043 closest distance to " O   HOH Z 233 " =    1.654
peak=    3.011 closest distance to " ND2 ASN A 110 " =    1.511
peak=    2.957 closest distance to " O   HOH Z   9 " =    2.172

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 204         
Filter by distance & map next to the model:
   mapped sites are within: 1.001 - 5.888
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 204 from: 204
   mapped sites are within: 1.001 - 5.888

peak=   -4.904 closest distance to " CD  ARG A  14 " =    3.379
peak=   -4.797 closest distance to " CD  GLN A  58 " =    1.056
peak=   -4.594 closest distance to " O   HOH Z 231 " =    2.292
peak=   -4.475 closest distance to " O   HOH Z 266 " =    5.487
peak=   -4.470 closest distance to " C   HIS A 108 " =    1.078
peak=   -4.352 closest distance to " CB  PRO A 243 " =    2.705
peak=   -4.342 closest distance to " O   HOH Z 377 " =    2.080
peak=   -4.318 closest distance to " O   VAL A  67 " =    2.679
peak=   -4.309 closest distance to " CD  ARG A 156 " =    2.095
peak=   -4.304 closest distance to " O   HOH Z 198 " =    1.755
peak=   -4.194 closest distance to " O   PRO A 198 " =    1.287
peak=   -4.179 closest distance to " CG1 VAL A 112 " =    2.874
peak=   -4.157 closest distance to " O   HOH Z  73 " =    2.429
peak=   -4.143 closest distance to " CD2 TYR A 293 " =    1.970
peak=   -4.131 closest distance to " OG BSER A 134 " =    1.335
peak=   -4.125 closest distance to " CZ3 TRP A 179 " =    1.221
peak=   -4.110 closest distance to " OXT GLY A 302 " =    2.857
peak=   -4.103 closest distance to " N   ALA A  43 " =    2.628
peak=   -4.063 closest distance to " OE1 GLN A 223 " =    2.148
peak=   -4.060 closest distance to " CA  VAL A  67 " =    2.989
peak=   -3.959 closest distance to " O   HOH Z 196 " =    1.983
peak=   -3.948 closest distance to " CE2 TYR A  30 " =    2.749
peak=   -3.923 closest distance to " OG  SER A  97 " =    2.272
peak=   -3.891 closest distance to " CD2 PHE A 192 " =    2.097
peak=   -3.869 closest distance to " CE  MET A 105 " =    2.515
peak=   -3.858 closest distance to " O   HOH Z 372 " =    2.315
peak=   -3.857 closest distance to " CE BMET A  47 " =    1.471
peak=   -3.856 closest distance to " CE2 PHE A  61 " =    2.635
peak=   -3.853 closest distance to " CB  ALA A 161 " =    2.544
peak=   -3.843 closest distance to " CG2 ILE A  49 " =    2.725
peak=   -3.841 closest distance to " CG1 VAL A 112 " =    2.617
peak=   -3.836 closest distance to " O   HOH Z  10 " =    1.498
peak=   -3.835 closest distance to " CG1 VAL A 250 " =    2.655
peak=   -3.829 closest distance to " OD2 ASP A 191 " =    1.382
peak=   -3.827 closest distance to " CA  ASP A 298 " =    1.075
peak=   -3.770 closest distance to " CG  ARG A  66 " =    2.462
peak=   -3.767 closest distance to " ND2 ASN A  45 " =    1.186
peak=   -3.753 closest distance to " CD1 LEU A 101 " =    2.406
peak=   -3.749 closest distance to " CB  ASN A  39 " =    2.393
peak=   -3.748 closest distance to " O   HOH Z 351 " =    1.438
peak=   -3.740 closest distance to " CA  GLY A 203 " =    2.401
peak=   -3.724 closest distance to " NH2AARG A 275 " =    5.246
peak=   -3.692 closest distance to " CG  ARG A 269 " =    2.375
peak=   -3.690 closest distance to " NE2 GLN A 194 " =    1.938
peak=   -3.683 closest distance to " ND2 ASN A 249 " =    2.335
peak=   -3.671 closest distance to " O   HOH Z 211 " =    1.454
peak=   -3.660 closest distance to " O   HOH Z 102 " =    1.540
peak=   -3.659 closest distance to " CB  ASP A 132 " =    2.342
peak=   -3.649 closest distance to " O   HOH Z 407 " =    2.958
peak=   -3.641 closest distance to " O   SER A 210 " =    1.990
peak=   -3.637 closest distance to " O   HOH Z 394 " =    1.531
peak=   -3.634 closest distance to " CB  ALA A 291 " =    2.204
peak=   -3.626 closest distance to " OD1 ASN A 148 " =    1.454
peak=   -3.621 closest distance to " O   HOH Z 348 " =    2.209
peak=   -3.610 closest distance to " O   HOH Z 166 " =    1.800
peak=   -3.605 closest distance to " N   THR A  52 " =    1.699
peak=   -3.586 closest distance to " CG  PHE A 283 " =    2.614
peak=   -3.582 closest distance to " O   ALA A  10 " =    1.766
peak=   -3.572 closest distance to " O   HOH Z 185 " =    2.363
peak=   -3.568 closest distance to " O   HOH Z 290 " =    1.256
peak=   -3.567 closest distance to " CG2 ILE A 263 " =    2.290
peak=   -3.563 closest distance to " CZ  TYR A 169 " =    1.814
peak=   -3.562 closest distance to " O   PHE A 218 " =    1.490
peak=   -3.560 closest distance to " ND2 ASN A  45 " =    1.841
peak=   -3.557 closest distance to " CB  ALA A 291 " =    2.371
peak=   -3.547 closest distance to " CD1 PHE A  59 " =    2.034
peak=   -3.546 closest distance to " O   HOH Z 357 " =    2.109
peak=   -3.535 closest distance to " N   ALA A 248 " =    1.674
peak=   -3.534 closest distance to " O   HOH Z  71 " =    2.236
peak=   -3.517 closest distance to " O   HOH Z 114 " =    3.139
peak=   -3.509 closest distance to " CB  TRP A  85 " =    2.485
peak=   -3.498 closest distance to " CE3 TRP A 150 " =    2.276
peak=   -3.494 closest distance to " CG  GLU A 277 " =    1.169
peak=   -3.491 closest distance to " CZ  PHE A 155 " =    1.230
peak=   -3.491 closest distance to " CA  GLY A 241 " =    3.299
peak=   -3.491 closest distance to " O   PRO A 163 " =    2.106
peak=   -3.485 closest distance to " O   HOH Z 174 " =    2.520
peak=   -3.478 closest distance to " CG1 VAL A 125 " =    1.963
peak=   -3.477 closest distance to " CD2 TYR A 247 " =    2.414
peak=   -3.476 closest distance to " NE2 GLN A  88 " =    1.868
peak=   -3.474 closest distance to " O   HOH Z   6 " =    2.253
peak=   -3.466 closest distance to " NE2 GLN A  11 " =    1.756
peak=   -3.465 closest distance to " CB  ALA A 248 " =    2.258
peak=   -3.459 closest distance to " CB  ALA A 129 " =    2.448
peak=   -3.457 closest distance to " O   HOH Z 216 " =    1.431
peak=   -3.455 closest distance to " O   HOH Z   6 " =    1.506
peak=   -3.447 closest distance to " O   HOH Z 313 " =    1.936
peak=   -3.441 closest distance to " CB  ALA A  43 " =    2.578
peak=   -3.433 closest distance to " O   HOH Z 353 " =    2.273
peak=   -3.433 closest distance to " O   ALA A 161 " =    1.741
peak=   -3.432 closest distance to " CG  HIS A  86 " =    1.079
peak=   -3.427 closest distance to " ND2BASN A 224 " =    1.805
peak=   -3.422 closest distance to " ND2 ASN A  45 " =    1.309
peak=   -3.415 closest distance to " CB  ALA A 248 " =    2.254
peak=   -3.413 closest distance to " O   HOH Z  38 " =    1.610
peak=   -3.410 closest distance to " CG  PRO A 243 " =    1.727
peak=   -3.408 closest distance to " CG  LEU A  83 " =    2.035
peak=   -3.407 closest distance to " O   VAL A 174 " =    2.162
peak=   -3.404 closest distance to " CG1AVAL A  41 " =    2.554
peak=   -3.395 closest distance to " O   HOH Z 292 " =    4.670
peak=   -3.388 closest distance to " CD  GLN A 223 " =    1.405
peak=   -3.380 closest distance to " O   HOH Z  51 " =    1.858
peak=   -3.378 closest distance to " CE3 TRP A 274 " =    2.435
peak=   -3.375 closest distance to " O   HOH Z 171 " =    2.011
peak=   -3.372 closest distance to " ND2 ASN A 187 " =    1.592
peak=   -3.362 closest distance to " OE1 GLN A  88 " =    1.077
peak=   -3.360 closest distance to " O   HOH Z 128 " =    2.618
peak=   -3.355 closest distance to " CA  GLY A 241 " =    2.382
peak=   -3.349 closest distance to " O   HOH Z  44 " =    2.369
peak=   -3.349 closest distance to " OD2 ASP A 171 " =    2.432
peak=   -3.343 closest distance to " CD  GLU A 236 " =    1.123
peak=   -3.341 closest distance to " NH2 ARG A  79 " =    1.546
peak=   -3.339 closest distance to " CD2 PHE A  61 " =    2.108
peak=   -3.336 closest distance to " C   LEU A 143 " =    1.028
peak=   -3.334 closest distance to " O   SER A  95 " =    1.606
peak=   -3.323 closest distance to " OE1 GLN A 183 " =    1.576
peak=   -3.319 closest distance to " CG1BVAL A  41 " =    2.834
peak=   -3.316 closest distance to " O   HOH Z 421 " =    3.333
peak=   -3.312 closest distance to " NE  ARG A  66 " =    4.132
peak=   -3.304 closest distance to " CA  ILE A 263 " =    1.001
peak=   -3.304 closest distance to " ND2 ASN A  60 " =    1.255
peak=   -3.300 closest distance to " OD1 ASP A 191 " =    1.519
peak=   -3.298 closest distance to " O   HOH Z  60 " =    1.779
peak=   -3.298 closest distance to " CG2 VAL A 189 " =    2.159
peak=   -3.295 closest distance to " OD1 ASP A 171 " =    1.602
peak=   -3.294 closest distance to " CB  ALA A  10 " =    2.302
peak=   -3.294 closest distance to " O   HOH Z 253 " =    3.925
peak=   -3.291 closest distance to " C   SER A 206 " =    1.524
peak=   -3.286 closest distance to " O   HOH Z  37 " =    1.795
peak=   -3.274 closest distance to " O   HOH Z 193 " =    1.476
peak=   -3.271 closest distance to " O   HOH Z 389 " =    1.915
peak=   -3.270 closest distance to " O   HOH Z 295 " =    1.647
peak=   -3.270 closest distance to " OH  TYR A 247 " =    2.140
peak=   -3.270 closest distance to " O   HOH Z 123 " =    2.428
peak=   -3.270 closest distance to " NE2 GLN A 223 " =    1.600
peak=   -3.267 closest distance to " O   HOH Z 177 " =    1.757
peak=   -3.265 closest distance to " O   HOH Z 265 " =    2.413
peak=   -3.264 closest distance to " CD  ARG A 195 " =    5.190
peak=   -3.264 closest distance to " O   VAL A 189 " =    2.716
peak=   -3.261 closest distance to " O   ASN A 252 " =    1.413
peak=   -3.261 closest distance to " O   ILE A 106 " =    1.920
peak=   -3.260 closest distance to " O   HOH Z 264 " =    1.708
peak=   -3.259 closest distance to " CD1 LEU A 255 " =    2.769
peak=   -3.254 closest distance to " CD  ARG A 139 " =    1.661
peak=   -3.253 closest distance to " O   HOH Z 134 " =    3.255
peak=   -3.253 closest distance to " O   VAL A 189 " =    1.710
peak=   -3.252 closest distance to " O   HOH Z  43 " =    1.603
peak=   -3.250 closest distance to " OE2 GLU A 152 " =    1.337
peak=   -3.249 closest distance to " O   HOH Z 191 " =    5.888
peak=   -3.234 closest distance to " O   SER A 135 " =    1.494
peak=   -3.234 closest distance to " CA  ASP A  27 " =    2.487
peak=   -3.232 closest distance to " O   HOH Z 426 " =    1.564
peak=   -3.227 closest distance to " O   ALA A  34 " =    2.280
peak=   -3.226 closest distance to " O   HOH Z  52 " =    1.470
peak=   -3.226 closest distance to " O   HOH Z 285 " =    1.610
peak=   -3.222 closest distance to " CD  ARG A  79 " =    1.164
peak=   -3.215 closest distance to " O   HOH Z 106 " =    1.880
peak=   -3.212 closest distance to " CD1 ILE A 199 " =    2.433
peak=   -3.211 closest distance to " O   HOH Z 322 " =    1.735
peak=   -3.210 closest distance to " O   ALA A 292 " =    2.130
peak=   -3.205 closest distance to " O   HOH Z 165 " =    1.954
peak=   -3.202 closest distance to " O   TYR A 186 " =    1.680
peak=   -3.201 closest distance to " O   HOH Z 113 " =    2.014
peak=   -3.200 closest distance to " O   HOH Z 111 " =    3.788
peak=   -3.198 closest distance to " CG  TRP A 266 " =    1.953
peak=   -3.198 closest distance to " CB  TYR A  15 " =    2.221
peak=   -3.190 closest distance to " O   HOH Z 174 " =    3.792
peak=   -3.190 closest distance to " O   HOH Z 116 " =    1.479
peak=   -3.183 closest distance to " CD  PRO A 243 " =    2.144
peak=   -3.181 closest distance to " CG1 VAL A 265 " =    2.777
peak=   -3.180 closest distance to " NE2 GLN A 278 " =    1.661
peak=   -3.175 closest distance to " O   HOH Z  41 " =    2.257
peak=   -3.175 closest distance to " CA  HIS A  86 " =    2.331
peak=   -3.171 closest distance to " O   SER A 276 " =    1.682
peak=   -3.167 closest distance to " O   HOH Z 126 " =    1.991
peak=   -3.165 closest distance to " O   TRP A  70 " =    1.570
peak=   -3.164 closest distance to " CB  ASP A 286 " =    1.810
peak=   -3.162 closest distance to " SG ACYS A 201 " =    2.032
peak=   -3.159 closest distance to " O   HOH Z 311 " =    3.687
peak=   -3.159 closest distance to " CD2 HIS A 207 " =    2.307
peak=   -3.158 closest distance to " N   ALA A 226 " =    1.973
peak=   -3.154 closest distance to " O   ALA A 227 " =    1.574
peak=   -3.151 closest distance to " CG  GLU A  53 " =    1.598
peak=   -3.144 closest distance to " O   GLN A 240 " =    2.449
peak=   -3.124 closest distance to " C   GLY A 262 " =    1.967
peak=   -3.123 closest distance to " O   HOH Z 166 " =    1.621
peak=   -3.116 closest distance to " OD1 ASN A 301 " =    2.019
peak=   -3.116 closest distance to " O   HOH Z 236 " =    1.616
peak=   -3.115 closest distance to " O   HOH Z  13 " =    1.767
peak=   -3.111 closest distance to " CG1BVAL A  72 " =    2.335
peak=   -3.099 closest distance to " CG1 VAL A  67 " =    3.068
peak=   -3.095 closest distance to " CB  PHE A  16 " =    2.506
peak=   -3.094 closest distance to " NH2 ARG A  66 " =    2.282
peak=   -3.085 closest distance to " O   TRP A  92 " =    1.879
peak=   -3.083 closest distance to " O   HOH Z 283 " =    5.571
peak=   -3.081 closest distance to " CD2 TYR A 172 " =    2.299
peak=   -3.080 closest distance to " O   HOH Z 156 " =    3.523
peak=   -3.079 closest distance to " C   GLY A  17 " =    1.046
peak=   -3.071 closest distance to " O   HOH Z 110 " =    1.383
peak=   -3.065 closest distance to " CG  ARG A 219 " =    2.712
peak=   -3.063 closest distance to " O   HOH Z 318 " =    2.002
peak=   -3.047 closest distance to " OD1 ASN A 173 " =    1.432
peak=   -3.043 closest distance to " C   ALA A 158 " =    1.316
peak=   -3.023 closest distance to " N   SER A 276 " =    1.347

================= 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    :  0.3651 0.3576   6.131824e+00   6.109741e+00
   1_bss:  0.3519 0.3416   6.109864e+00   6.083917e+00
   1_xyz:  0.1974 0.2220   5.591601e+00   5.687658e+00
   1_adp:  0.1808 0.2273   5.544188e+00   5.717227e+00
   1_occ:  0.1804 0.2275   5.544101e+00   5.718549e+00
   2_bss:  0.1767 0.2252   5.533348e+00   5.711548e+00
   2_xyz:  0.1357 0.1762   5.296583e+00   5.497317e+00
   2_adp:  0.1281 0.1717   5.251380e+00   5.466621e+00
   2_occ:  0.1280 0.1717   5.250908e+00   5.466267e+00
   3_bss:  0.1279 0.1707   5.248577e+00   5.462658e+00
   3_xyz:  0.1140 0.1604   5.165388e+00   5.403330e+00
   3_adp:  0.1126 0.1580   5.153074e+00   5.389021e+00
   3_occ:  0.1124 0.1579   5.152599e+00   5.388802e+00
   4_bss:  0.1123 0.1579   5.152477e+00   5.388876e+00
   4_xyz:  0.1121 0.1574   5.152072e+00   5.390049e+00
   4_adp:  0.1117 0.1572   5.150181e+00   5.391090e+00
   4_occ:  0.1116 0.1572   5.150297e+00   5.391459e+00
   5_bss:  0.1116 0.1572   5.150229e+00   5.391397e+00
   5_xyz:  0.1116 0.1583   5.154218e+00   5.396721e+00
   5_adp:  0.1113 0.1597   5.156252e+00   5.404946e+00
   5_occ:  0.1113 0.1597   5.156238e+00   5.405155e+00
   5_bss:  0.1111 0.1597   5.156360e+00   5.405427e+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:  0.317  50.000  -2.511  -2.168   4.227  -0.000   0.000   0.000
   1_xyz:  0.317  50.000  -2.511  -2.168   4.227  -0.000   0.000   0.000
   1_adp:  0.317  50.000  -2.511  -2.168   4.227  -0.000   0.000   0.000
   1_occ:  0.317  50.000  -2.511  -2.168   4.227  -0.000   0.000   0.000
   2_bss:  0.333  64.406  -3.157  -2.438   0.497  -0.000   0.000   0.000
   2_xyz:  0.333  64.406  -3.157  -2.438   0.497  -0.000   0.000   0.000
   2_adp:  0.333  64.406  -3.157  -2.438   0.497  -0.000   0.000   0.000
   2_occ:  0.333  64.406  -3.157  -2.438   0.497  -0.000   0.000   0.000
   3_bss:  0.333  65.857  -2.915  -2.138  -0.125  -0.000  -0.000  -0.000
   3_xyz:  0.333  65.857  -2.915  -2.138  -0.125  -0.000  -0.000  -0.000
   3_adp:  0.333  65.857  -2.915  -2.138  -0.125  -0.000  -0.000  -0.000
   3_occ:  0.333  65.857  -2.915  -2.138  -0.125  -0.000  -0.000  -0.000
   4_bss:  0.336  65.857  -2.696  -1.961  -0.277  -0.000  -0.000  -0.000
   4_xyz:  0.336  65.857  -2.696  -1.961  -0.277  -0.000  -0.000  -0.000
   4_adp:  0.336  65.857  -2.696  -1.961  -0.277  -0.000  -0.000  -0.000
   4_occ:  0.336  65.857  -2.696  -1.961  -0.277  -0.000  -0.000  -0.000
   5_bss:  0.332  65.857  -2.547  -1.808  -0.201  -0.000  -0.000  -0.000
   5_xyz:  0.332  65.857  -2.547  -1.808  -0.201  -0.000  -0.000  -0.000
   5_adp:  0.332  65.857  -2.547  -1.808  -0.201  -0.000  -0.000  -0.000
   5_occ:  0.332  65.857  -2.547  -1.808  -0.201  -0.000  -0.000  -0.000
   5_bss:  0.321  58.721  -2.267  -1.537   0.018  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  38.254 0.6660  0.8356    37041.619
   1_bss:  36.821 0.6812  0.8535    33592.129
   1_xyz:  21.282 0.8501  1.0036    12449.514
   1_adp:  22.190 0.8404  0.9957    13202.964
   1_occ:  22.235 0.8399  0.9951    13234.774
   2_bss:  21.790 0.8447  0.9483    13004.443
   2_xyz:  16.671 0.8919  0.9720     8013.354
   2_adp:  15.824 0.8998  0.9670     7530.886
   2_occ:  15.816 0.8998  0.9669     7523.283
   3_bss:  15.721 0.9006  0.9666     7453.064
   3_xyz:  14.483 0.9109  0.9734     6594.371
   3_adp:  14.186 0.9135  0.9682     6444.937
   3_occ:  14.180 0.9135  0.9682     6439.227
   4_bss:  14.175 0.9136  0.9712     6441.681
   4_xyz:  14.117 0.9142  0.9713     6445.173
   4_adp:  14.119 0.9142  0.9648     6444.225
   4_occ:  14.124 0.9142  0.9647     6445.761
   5_bss:  14.124 0.9142  0.9690     6442.984
   5_xyz:  14.198 0.9137  0.9686     6524.899
   5_adp:  14.349 0.9125  0.9608     6590.624
   5_occ:  14.348 0.9125  0.9607     6590.552
   5_bss:  14.356 0.9125  0.9694     6591.105
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.113   1.7170e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.113   1.7170e-01
   1_xyz:   1.233  0.010  0.077 15.101  0.005  4.114   8.2578e-02
   1_adp:   1.233  0.010  0.077 15.101  0.005  4.114   8.2578e-02
   1_occ:   1.233  0.010  0.077 15.101  0.005  4.114   8.2578e-02
   2_bss:   1.233  0.010  0.077 15.101  0.005  4.114   8.2578e-02
   2_xyz:   1.014  0.007  0.074 14.599  0.004  4.125   5.8915e-02
   2_adp:   1.014  0.007  0.074 14.599  0.004  4.125   5.8915e-02
   2_occ:   1.014  0.007  0.074 14.599  0.004  4.125   5.8915e-02
   3_bss:   1.014  0.007  0.074 14.599  0.004  4.125   5.8915e-02
   3_xyz:   1.121  0.010  0.083 14.814  0.004  4.113   7.4164e-02
   3_adp:   1.121  0.010  0.083 14.814  0.004  4.113   7.4164e-02
   3_occ:   1.121  0.010  0.083 14.814  0.004  4.113   7.4164e-02
   4_bss:   1.121  0.010  0.083 14.814  0.004  4.113   7.4164e-02
   4_xyz:   1.039  0.009  0.079 14.477  0.004  4.114   6.4225e-02
   4_adp:   1.039  0.009  0.079 14.477  0.004  4.114   6.4225e-02
   4_occ:   1.039  0.009  0.079 14.477  0.004  4.114   6.4225e-02
   5_bss:   1.039  0.009  0.079 14.477  0.004  4.114   6.4225e-02
   5_xyz:   1.011  0.008  0.078 14.380  0.004  4.115   6.0385e-02
   5_adp:   1.011  0.008  0.078 14.380  0.004  4.115   6.0385e-02
   5_occ:   1.011  0.008  0.078 14.380  0.004  4.115   6.0385e-02
   5_bss:   1.011  0.008  0.078 14.380  0.004  4.115   6.0385e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.545   2.4261e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.545   2.4261e-01
   1_xyz:   9.273  0.048  0.325 82.189  0.036  2.201   9.1889e-02
   1_adp:   9.273  0.048  0.325 82.189  0.036  2.201   9.1889e-02
   1_occ:   9.273  0.048  0.325 82.189  0.036  2.201   9.1889e-02
   2_bss:   9.273  0.048  0.325 82.189  0.036  2.201   9.1889e-02
   2_xyz:   6.898  0.034  0.251 83.430  0.039  2.330   4.5553e-02
   2_adp:   6.898  0.034  0.251 83.430  0.039  2.330   4.5553e-02
   2_occ:   6.898  0.034  0.251 83.430  0.039  2.330   4.5553e-02
   3_bss:   6.898  0.034  0.251 83.430  0.039  2.330   4.5553e-02
   3_xyz:   7.840  0.055  0.290 83.113  0.034  2.338   5.5172e-02
   3_adp:   7.840  0.055  0.290 83.113  0.034  2.338   5.5172e-02
   3_occ:   7.840  0.055  0.290 83.113  0.034  2.338   5.5172e-02
   4_bss:   7.840  0.055  0.290 83.113  0.034  2.338   5.5172e-02
   4_xyz:   7.269  0.044  0.270 82.086  0.039  2.356   4.7305e-02
   4_adp:   7.269  0.044  0.270 82.086  0.039  2.356   4.7305e-02
   4_occ:   7.269  0.044  0.270 82.086  0.039  2.356   4.7305e-02
   5_bss:   7.269  0.044  0.270 82.086  0.039  2.356   4.7305e-02
   5_xyz:   7.074  0.041  0.255 82.559  0.035  2.388   4.3982e-02
   5_adp:   7.074  0.041  0.255 82.559  0.035  2.388   4.3982e-02
   5_occ:   7.074  0.041  0.255 82.559  0.035  2.388   4.3982e-02
   5_bss:   7.074  0.041  0.255 82.559  0.035  2.388   4.3982e-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:  81.22   0.00  16.84  81.22   0.00  12.89  64.99   5.49  38.37
   1_occ:  81.22   0.00  16.84  81.22   0.00  12.89  64.99   5.49  38.37
   2_bss:  81.22   0.00  16.84  81.22   0.00  12.89  64.99   5.49  38.37
   2_xyz:  81.22   0.00  16.84  81.22   0.00  12.89  64.99   5.49  38.37
   2_adp:  81.34   0.45  17.20  81.34   0.45  12.91  77.70   5.93  40.55
   2_occ:  81.34   0.45  17.20  81.34   0.45  12.91  77.70   5.93  40.55
   3_bss:  81.34   0.45  17.20  81.34   0.45  12.91  77.70   5.93  40.55
   3_xyz:  81.34   0.45  17.20  81.34   0.45  12.91  77.70   5.93  40.55
   3_adp:  81.45   1.27  16.80  81.45   1.27  12.66  78.21   3.62  39.35
   3_occ:  81.45   1.27  16.80  81.45   1.27  12.66  78.21   3.62  39.35
   4_bss:  81.45   1.27  16.80  81.45   1.27  12.66  78.21   3.62  39.35
   4_xyz:  81.45   1.27  16.80  81.45   1.27  12.66  78.21   3.62  39.35
   4_adp:  82.32   0.82  16.63  82.32   0.82  12.51  78.67   2.87  39.10
   4_occ:  82.32   0.82  16.63  82.32   0.82  12.51  78.67   2.87  39.10
   5_bss:  82.32   0.82  16.63  82.32   0.82  12.51  78.67   2.87  39.10
   5_xyz:  82.32   0.82  16.63  82.32   0.82  12.51  78.67   2.87  39.10
   5_adp:  87.20   0.00  16.78  87.20   0.00  12.46  81.71   4.47  40.35
   5_occ:  87.20   0.00  16.78  87.20   0.00  12.46  81.71   4.47  40.35
   5_bss:  87.20   0.00  16.79  87.20   0.00  12.46  81.72   4.47  40.35
------------------------------------------------------------------------
 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:    1.247    0.019    0.367
   1_adp:    1.247    0.019    0.367
   1_occ:    1.247    0.019    0.367
   2_bss:    1.247    0.019    0.367
   2_xyz:    1.038    0.027    0.421
   2_adp:    1.038    0.027    0.421
   2_occ:    1.038    0.027    0.421
   3_bss:    1.038    0.027    0.421
   3_xyz:    1.034    0.023    0.462
   3_adp:    1.034    0.023    0.462
   3_occ:    1.034    0.023    0.462
   4_bss:    1.034    0.023    0.462
   4_xyz:    1.384    0.041    0.471
   4_adp:    1.384    0.041    0.471
   4_occ:    1.384    0.041    0.471
   5_bss:    1.384    0.041    0.471
   5_xyz:    1.483    0.023    0.478
   5_adp:    1.483    0.023    0.478
   5_occ:    1.483    0.023    0.478
   5_bss:    1.483    0.023    0.478
------------------------------------------------------------------------

CPU time actual refinement: 317.31


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_438/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_438/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_438/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_438/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_438/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 317.15 
  Macro-tasks:
    bulk solvent and scale       = 38.22  
    individual site refinement   = 129.78 
    weights calculation          = 28.83  
    collect and process          = 6.60   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 203.53 
  Micro-tasks:
    mask                            = 1.15   
    f_calc                          = 99.47  
    alpha_beta                      = 8.27   
    target                          = 1.20   
    gradients_wrt_atomic_parameters = 108.66 
    fmodel                         = 6.66   
    r_factors                      = 0.14   
    phase_errors                   = 11.04  
    foms                           = 0.25   
    TOTAL for micro-tasks          = 236.84 
NUMBER OF MASK CALCS=  3
Time per interpreted Python bytecode instruction: 4.525 micro seconds
Total CPU time: 5.51 minutes
from_scatterers_fft:    634 calls, 99.07 s
gradients_fft:          579 calls, 95.32 s

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

# Date 2008-01-16 Time 04:49:21 PST -0800 (1200487761.22 s)
Start R-work = 0.3651, R-free = 0.3576 (no bulk solvent and anisotropic scale)
Final R-work = 0.1324, R-free = 0.1761 (no bulk solvent and anisotropic scale)

Start R-work = 0.3519, R-free = 0.3416
Final R-work = 0.1111, R-free = 0.1597