# Date 2008-01-16 Time 05:27:18 PST -0800 (1200490038.27 s)
#phil __OFF__

Command line arguments: "../740.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 21348
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 740

-------------------------------------------------------------------------------
  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: (70.6012, 45.9914, 85.5261, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 2.81, per 1000 atoms: 1.00


================================== 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: (70.6012, 45.9914, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.007 1.96275
Completeness in resolution range: 0.956261
Completeness with d_max=infinity: 0.953422

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0070
                             d_min =   1.9628

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: (70.6012, 45.9914, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.007 1.96275
Completeness in resolution range: 0.956261
Completeness with d_max=infinity: 0.953422

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0074 -  4.2006 [2148/2174]  1935   213   9.9%
  bin  2:  4.2006 -  3.3463 [2067/2087]  1858   209  10.1%
  bin  3:  3.3463 -  2.9269 [2044/2063]  1842   202   9.9%
  bin  4:  2.9269 -  2.6609 [2027/2057]  1822   205  10.1%
  bin  5:  2.6609 -  2.4711 [2016/2035]  1820   196   9.7%
  bin  6:  2.4711 -  2.3259 [1988/2013]  1779   209  10.5%
  bin  7:  2.3259 -  2.2098 [2000/2028]  1803   197   9.8%
  bin  8:  2.2098 -  2.1139 [1974/2010]  1777   197  10.0%
  bin  9:  2.1139 -  2.0327 [1965/2007]  1767   198  10.1%
  bin 10:  2.0327 -  1.9628 [1360/2011]  1227   133   9.8%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_740/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: 0.12 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:
        1.80 -     2.42: 35
        2.42 -     3.04: 2234
        3.04 -     3.66: 4760
        3.66 -     4.28: 9166
        4.28 -     4.90: 12439
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 204 " - " O   HOH Z 296 "  1.803 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.926 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.941 3.040 x,y+1,z
  ... (remaining 28629 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_740/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_740/model_refine_001.geo

CPU time processing inputs: 8.10


============================ 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 = 70.60125 45.9914 85.5261 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: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4130   r_free= 0.4119   ksol= 0.00   Bsol= 0.00   scale= 0.932    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.221562                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0074 -  4.6855 0.99   1396  157 0.3413 0.3456      6.4925      6.5063|
|  2:  4.6855 -  3.7380 0.99   1344  148 0.3463 0.3281      6.7067      6.6213|
|  3:  3.7380 -  3.2710 0.99   1327  144 0.3719 0.3540      6.5928      6.6706|
|  4:  3.2710 -  2.9745 0.99   1312  153 0.3890 0.4200      6.4591      6.4385|
|  5:  2.9745 -  2.7627 0.99   1298  143 0.4373 0.4138      6.3068      6.3114|
|  6:  2.7627 -  2.6007 0.99   1303  141 0.4387 0.4428      6.2255      6.1845|
|  7:  2.6007 -  2.4711 0.99   1297  139 0.4417 0.4564      6.1905      6.1723|
|  8:  2.4711 -  2.3639 0.98   1257  146 0.4592 0.4149      6.1255      6.0957|
|  9:  2.3639 -  2.2732 0.98   1273  148 0.4533 0.4763      6.0795      6.1369|
| 10:  2.2732 -  2.1951 1.00   1295  141 0.4564 0.4727      6.0517      6.0554|
| 11:  2.1951 -  2.1266 0.98   1295  137 0.4611 0.4764      5.9953      6.0264|
| 12:  2.1266 -  2.0660 0.98   1247  144 0.4595 0.4706      5.9362      5.9744|
| 13:  2.0660 -  2.0117 0.99   1278  138 0.4663 0.4655      5.8413      5.7771|
| 14:  2.0117 -  1.9628 0.55    708   80 0.5103 0.4524      5.8636      5.8005|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0074 -  4.6855  1396   157  0.74  31.07   0.84     0.78      60838.17|
|  2:  4.6855 -  3.7380  1344   148  0.76  30.08   0.94     0.87      82345.34|
|  3:  3.7380 -  3.2710  1327   144  0.68  37.21   0.96     0.87      87730.93|
|  4:  3.2710 -  2.9745  1312   153  0.61  43.12   0.97     0.81      81632.97|
|  5:  2.9745 -  2.7627  1298   143  0.53  49.71   0.92     0.73      66093.41|
|  6:  2.7627 -  2.6007  1303   141  0.52  50.62   0.93     0.71      58273.48|
|  7:  2.6007 -  2.4711  1297   139  0.50  51.75   0.96     0.69      52011.58|
|  8:  2.4711 -  2.3639  1257   146  0.49  53.22   0.95     0.70      48083.14|
|  9:  2.3639 -  2.2732  1273   148  0.50  52.30   0.96     0.69      43052.86|
| 10:  2.2732 -  2.1951  1295   141  0.50  52.48   0.98     0.71      39300.22|
| 11:  2.1951 -  2.1266  1295   137  0.48  53.99   1.01     0.71      38287.06|
| 12:  2.1266 -  2.0660  1247   144  0.48  54.08   1.00     0.72      34494.27|
| 13:  2.0660 -  2.0117  1278   138  0.46  55.05   0.99     0.72      28891.32|
| 14:  2.0117 -  1.9628   708    80  0.54  49.60   0.97     0.75      21380.23|
|alpha:            min =        0.69 max =            0.87 mean =         0.75|
|beta:             min =    21380.23 max =        87730.93 mean =     54401.54|
|figures of merit: min =        0.00 max =            1.00 mean =         0.56|
|phase err.(work): min =        0.00 max =           90.00 mean =        47.17|
|phase err.(test): min =        0.00 max =           89.81 mean =        47.56|
|-----------------------------------------------------------------------------|

============================== Outliers rejection =============================

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 0
total                    = 0

====================== Target weights (before refinement) =====================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.449304              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.171   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.563058              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.969   (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 |  1.803 -  2.113:       11 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.113 -  2.423:       24 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.423 -  2.732:      206 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.732 -  3.042:     2028 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.042 -  3.352:     1902 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.352 -  3.661:     2858 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.661 -  3.971:     4705 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.971 -  4.281:     4461 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.281 -  4.590:     5651 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.590 -  4.900:     6788 |
|-----------------------------------------------------------------------------|
|-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 |   4.109    4.900  1.803 |       0.341 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.607)------------------------------------------|
|    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: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4130   r_free= 0.4119   ksol= 0.00   Bsol= 0.00   scale= 0.932    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.221562                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4007   r_free= 0.4014   ksol= 0.34   Bsol= 36.19   scale= 0.952   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.81,3.12,-0.90,0.00,-0.00,-0.00); trace/3= -0.20                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.208872                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.547773              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.180   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.824436              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.829   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4007      final r-factor (work) = 0.3031          |
| start r-factor (free) = 0.4014      final r-factor (free) = 0.3333          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.3928 = 5.55 * 0.50 * 6.2082 + 1.00 * 0.1719                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.9189 = 5.55 * 0.50 * 6.0645 + 1.00 * 0.0966                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3031      final r-factor (work) = 0.2763          |
| start r-factor (free) = 0.3333      final r-factor (free) = 0.3459          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0059 = 0.82 * 1.00 * 6.0645 + 1.00 * 0.0061                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9131 = 0.82 * 1.00 * 5.9414 + 1.00 * 0.0148                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.607)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    96.87   18.01    None  None   None       |
|    all(noH): 2823   0      0.00    96.87   18.01    None  None   None       |
|    Sol.    : 438    0      2.47    96.87   37.44    None  None   None       |
|    Mac.    : 2385   0      0.00    75.40   14.45    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.687:  875   |   5:    48.434 -  58.120:   84        |
|      1:     9.687 -  19.373:  999   |   6:    58.120 -  67.807:   28        |
|      2:    19.373 -  29.060:  461   |   7:    67.807 -  77.494:   18        |
|      3:    29.060 -  38.747:  217   |   8:    77.494 -  87.180:    1        |
|      4:    38.747 -  48.434:  139   |   9:    87.180 -  96.867:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2763 r_free = 0.3459             target_work(ml) = 5.948         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2761 r_free = 0.3462             target_work(ml) = 5.948         |
| occupancies: max = 1.00  min = 0.01   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2761   r_free= 0.3462   ksol= 0.34   Bsol= 36.19   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.81,3.12,-0.90,0.00,-0.00,-0.00); trace/3= -0.20                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.947834                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2757   r_free= 0.3436   ksol= 0.34   Bsol= 51.00   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.98,0.23,-0.97,0.00,-0.00,-0.00); trace/3= -0.91                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.946303                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.769841              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.697   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.358032              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.568  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2757      final r-factor (work) = 0.2088          |
| start r-factor (free) = 0.3436      final r-factor (free) = 0.2670          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.2661 = 4.77 * 0.50 * 5.9413 + 1.00 * 0.0966                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.9793 = 4.77 * 0.50 * 5.8294 + 1.00 * 0.0767                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2088      final r-factor (work) = 0.1911          |
| start r-factor (free) = 0.2670      final r-factor (free) = 0.2487          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.1017 = 0.36 * 1.00 * 5.8294 + 1.00 * 0.0146                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0338 = 0.36 * 1.00 * 5.6526 + 1.00 * 0.0100                               |
|-----------------------------------------------------------------------------|
| number of iterations = 19      |    number of function evaluations = 20     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.607)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    95.18   17.48    None  None   None       |
|    all(noH): 2823   0      0.00    95.18   17.48    None  None   None       |
|    Sol.    : 438    0      4.67    95.18   39.49    None  None   None       |
|    Mac.    : 2385   0      0.00    79.64   13.44    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.519:  913   |   5:    47.593 -  57.111:  113        |
|      1:     9.519 -  19.037: 1119   |   6:    57.111 -  66.630:   43        |
|      2:    19.037 -  28.556:  317   |   7:    66.630 -  76.148:   12        |
|      3:    28.556 -  38.074:  164   |   8:    76.148 -  85.666:    1        |
|      4:    38.074 -  47.593:  140   |   9:    85.666 -  95.185:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1911 r_free = 0.2487             target_work(ml) = 5.622         |
| occupancies: max = 1.00  min = 0.01   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1909 r_free = 0.2484             target_work(ml) = 5.621         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1909   r_free= 0.2484   ksol= 0.34   Bsol= 51.00   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.98,0.23,-0.97,0.00,-0.00,-0.00); trace/3= -0.91                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.621048                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1905   r_free= 0.2468   ksol= 0.34   Bsol= 51.00   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.81,-1.22,-0.81,-0.00,-0.00,-0.00); trace/3= -1.28                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.617186                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.181009              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.417   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.190696              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 107.671  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1905      final r-factor (work) = 0.1469          |
| start r-factor (free) = 0.2468      final r-factor (free) = 0.1972          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.0658 = 3.18 * 0.50 * 5.6517 + 1.00 * 0.0767                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.8076 = 3.18 * 0.50 * 5.5022 + 1.00 * 0.0563                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1469      final r-factor (work) = 0.1375          |
| start r-factor (free) = 0.1972      final r-factor (free) = 0.1866          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0593 = 0.19 * 1.00 * 5.5022 + 1.00 * 0.0100                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0297 = 0.19 * 1.00 * 5.3492 + 1.00 * 0.0096                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.607)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    86.68   16.89    None  None   None       |
|    all(noH): 2823   0      0.00    86.68   16.89    None  None   None       |
|    Sol.    : 438    0      5.50    86.68   39.09    None  None   None       |
|    Mac.    : 2385   0      0.00    80.59   12.81    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 -   8.668:  708   |   5:    43.341 -  52.009:  116        |
|      1:     8.668 -  17.336: 1337   |   6:    52.009 -  60.677:   68        |
|      2:    17.336 -  26.004:  292   |   7:    60.677 -  69.345:   28        |
|      3:    26.004 -  34.672:  146   |   8:    69.345 -  78.013:    4        |
|      4:    34.672 -  43.341:  122   |   9:    78.013 -  86.681:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1375 r_free = 0.1866             target_work(ml) = 5.320         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1373 r_free = 0.1864             target_work(ml) = 5.318         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1373   r_free= 0.1864   ksol= 0.34   Bsol= 51.00   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.81,-1.22,-0.81,-0.00,-0.00,-0.00); trace/3= -1.28                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.318368                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1374   r_free= 0.1851   ksol= 0.32   Bsol= 43.81   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.21,-2.25,-1.26,-0.00,-0.00,-0.00); trace/3= -1.91                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.315659                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.402863              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.215  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.323982              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 103.776  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1374      final r-factor (work) = 0.1175          |
| start r-factor (free) = 0.1851      final r-factor (free) = 0.1628          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.1632 = 3.40 * 0.50 * 5.3525 + 1.00 * 0.0563                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.9965 = 3.40 * 0.50 * 5.2506 + 1.00 * 0.0630                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1175      final r-factor (work) = 0.1133          |
| start r-factor (free) = 0.1628      final r-factor (free) = 0.1590          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7095 = 0.32 * 1.00 * 5.2506 + 1.00 * 0.0084                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6806 = 0.32 * 1.00 * 5.1624 + 1.00 * 0.0081                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.607)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.47    87.55   16.85    None  None   None       |
|    all(noH): 2823   0      0.47    87.55   16.85    None  None   None       |
|    Sol.    : 438    0      5.00    86.25   39.72    None  None   None       |
|    Mac.    : 2385   0      0.47    87.55   12.65    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.474 -   9.181:  868   |   5:    44.010 -  52.717:  101        |
|      1:     9.181 -  17.888: 1227   |   6:    52.717 -  61.424:   61        |
|      2:    17.888 -  26.595:  261   |   7:    61.424 -  70.131:   41        |
|      3:    26.595 -  35.302:  138   |   8:    70.131 -  78.838:    5        |
|      4:    35.302 -  44.010:  117   |   9:    78.838 -  87.545:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1133 r_free = 0.1590             target_work(ml) = 5.151         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1132 r_free = 0.1589             target_work(ml) = 5.150         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1132   r_free= 0.1589   ksol= 0.32   Bsol= 43.81   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.21,-2.25,-1.26,-0.00,-0.00,-0.00); trace/3= -1.91                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.150263                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1134   r_free= 0.1591   ksol= 0.32   Bsol= 44.85   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.17,-2.37,-1.26,-0.00,-0.00,-0.00); trace/3= -1.93                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.151464                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.408361              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 142.193  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.164738              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 148.969  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1134      final r-factor (work) = 0.1139          |
| start r-factor (free) = 0.1591      final r-factor (free) = 0.1580          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.6986 = 1.41 * 0.50 * 5.1628 + 1.00 * 0.0630                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.6772 = 1.41 * 0.50 * 5.1552 + 1.00 * 0.0470                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1139      final r-factor (work) = 0.1141          |
| start r-factor (free) = 0.1580      final r-factor (free) = 0.1569          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.8574 = 0.16 * 1.00 * 5.1552 + 1.00 * 0.0081                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.8562 = 0.16 * 1.00 * 5.1527 + 1.00 * 0.0073                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 32     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.607)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.98    87.09   16.52    None  None   None       |
|    all(noH): 2823   0      0.98    87.09   16.52    None  None   None       |
|    Sol.    : 438    0      6.22    82.75   38.33    None  None   None       |
|    Mac.    : 2385   0      0.98    87.09   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:     0.982 -   9.592:  977   |   5:    44.035 -  52.645:   94        |
|      1:     9.592 -  18.203: 1154   |   6:    52.645 -  61.256:   58        |
|      2:    18.203 -  26.814:  239   |   7:    61.256 -  69.867:   30        |
|      3:    26.814 -  35.424:  142   |   8:    69.867 -  78.477:    4        |
|      4:    35.424 -  44.035:  121   |   9:    78.477 -  87.088:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1141 r_free = 0.1569             target_work(ml) = 5.151         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1140 r_free = 0.1569             target_work(ml) = 5.150         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1140   r_free= 0.1569   ksol= 0.32   Bsol= 44.85   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.17,-2.37,-1.26,-0.00,-0.00,-0.00); trace/3= -1.93                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.150419                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0074 -  4.6855 0.99   1396  157 0.0980 0.1234      5.3599      5.5299|
|  2:  4.6855 -  3.7380 0.99   1344  148 0.0885 0.1164      5.4674      5.6542|
|  3:  3.7380 -  3.2710 0.99   1327  144 0.1125 0.1504      5.5135      5.8605|
|  4:  3.2710 -  2.9745 0.99   1312  153 0.1249 0.1645      5.4759      5.6095|
|  5:  2.9745 -  2.7627 0.99   1298  143 0.1391 0.1771      5.3413      5.5379|
|  6:  2.7627 -  2.6007 0.99   1303  141 0.1207 0.1716      5.2058      5.4271|
|  7:  2.6007 -  2.4711 0.99   1297  139 0.1271 0.1581      5.1665      5.3494|
|  8:  2.4711 -  2.3639 0.98   1257  146 0.1203 0.1810      5.0594      5.3438|
|  9:  2.3639 -  2.2732 0.98   1273  148 0.1166 0.1730      5.0286      5.3025|
| 10:  2.2732 -  2.1951 1.00   1295  141 0.1152 0.1661      4.9539      5.1694|
| 11:  2.1951 -  2.1266 0.98   1295  137 0.1157 0.1821      4.9573      5.2723|
| 12:  2.1266 -  2.0660 0.98   1247  144 0.1121 0.1628      4.8717      5.1379|
| 13:  2.0660 -  2.0117 0.99   1278  138 0.1136 0.1794      4.7688      5.0633|
| 14:  2.0117 -  1.9628 0.55    708   80 0.1045 0.1446      4.6438      4.8391|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0074 -  4.6855  1396   157  0.95   8.36   0.98     0.96       6373.62|
|  2:  4.6855 -  3.7380  1344   148  0.95   7.95   1.02     1.01       9088.61|
|  3:  3.7380 -  3.2710  1327   144  0.93  11.72   1.03     1.02      10926.54|
|  4:  3.2710 -  2.9745  1312   153  0.92  13.91   1.01     0.99      10521.37|
|  5:  2.9745 -  2.7627  1298   143  0.90  15.94   0.99     0.97       8175.57|
|  6:  2.7627 -  2.6007  1303   141  0.90  15.63   0.99     0.97       6892.32|
|  7:  2.6007 -  2.4711  1297   139  0.91  15.48   1.00     0.97       6102.62|
|  8:  2.4711 -  2.3639  1257   146  0.91  15.22   0.99     0.97       5043.92|
|  9:  2.3639 -  2.2732  1273   148  0.91  14.84   1.01     0.98       4859.35|
| 10:  2.2732 -  2.1951  1295   141  0.90  15.60   1.00     0.97       4272.49|
| 11:  2.1951 -  2.1266  1295   137  0.90  15.88   1.00     0.96       4369.50|
| 12:  2.1266 -  2.0660  1247   144  0.91  15.11   1.01     1.01       3917.79|
| 13:  2.0660 -  2.0117  1278   138  0.90  15.79   1.01     0.99       3157.23|
| 14:  2.0117 -  1.9628   708    80  0.92  13.74   0.99     0.97       2398.40|
|alpha:            min =        0.96 max =            1.02 mean =         0.98|
|beta:             min =     2398.40 max =        10926.54 mean =      6310.83|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.90 mean =        13.89|
|phase err.(test): min =        0.00 max =           89.31 mean =        13.47|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1140   r_free= 0.1569   ksol= 0.32   Bsol= 44.81   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.06,-2.34,-1.15,-0.00,-0.00,-0.00); trace/3= -1.85                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.150349                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.01 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1140   r_free= 0.1569   ksol= 0.32   Bsol= 44.81   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.06,-2.34,-1.15,-0.00,-0.00,-0.00); trace/3= -1.85                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.150349                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0074 -  4.6855 0.99   1396  157 0.0980 0.1235      5.3602      5.5305|
|  2:  4.6855 -  3.7380 0.99   1344  148 0.0886 0.1164      5.4676      5.6542|
|  3:  3.7380 -  3.2710 0.99   1327  144 0.1126 0.1504      5.5136      5.8605|
|  4:  3.2710 -  2.9745 0.99   1312  153 0.1249 0.1646      5.4759      5.6094|
|  5:  2.9745 -  2.7627 0.99   1298  143 0.1391 0.1770      5.3411      5.5377|
|  6:  2.7627 -  2.6007 0.99   1303  141 0.1207 0.1715      5.2056      5.4265|
|  7:  2.6007 -  2.4711 0.99   1297  139 0.1271 0.1582      5.1664      5.3496|
|  8:  2.4711 -  2.3639 0.98   1257  146 0.1203 0.1810      5.0594      5.3434|
|  9:  2.3639 -  2.2732 0.98   1273  148 0.1166 0.1729      5.0285      5.3022|
| 10:  2.2732 -  2.1951 1.00   1295  141 0.1152 0.1664      4.9539      5.1706|
| 11:  2.1951 -  2.1266 0.98   1295  137 0.1156 0.1821      4.9574      5.2725|
| 12:  2.1266 -  2.0660 0.98   1247  144 0.1120 0.1627      4.8715      5.1379|
| 13:  2.0660 -  2.0117 0.99   1278  138 0.1136 0.1793      4.7684      5.0624|
| 14:  2.0117 -  1.9628 0.55    708   80 0.1045 0.1442      4.6427      4.8374|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0074 -  4.6855  1396   157  0.95   8.37   0.98     0.96       6377.80|
|  2:  4.6855 -  3.7380  1344   148  0.95   7.95   1.02     1.01       9093.66|
|  3:  3.7380 -  3.2710  1327   144  0.93  11.73   1.03     1.02      10930.80|
|  4:  3.2710 -  2.9745  1312   153  0.92  13.91   1.01     0.99      10519.53|
|  5:  2.9745 -  2.7627  1298   143  0.90  15.93   1.00     0.97       8169.33|
|  6:  2.7627 -  2.6007  1303   141  0.90  15.63   0.99     0.97       6889.16|
|  7:  2.6007 -  2.4711  1297   139  0.91  15.47   1.00     0.97       6100.05|
|  8:  2.4711 -  2.3639  1257   146  0.91  15.22   0.99     0.97       5042.79|
|  9:  2.3639 -  2.2732  1273   148  0.91  14.84   1.01     0.98       4858.65|
| 10:  2.2732 -  2.1951  1295   141  0.90  15.60   1.00     0.97       4275.33|
| 11:  2.1951 -  2.1266  1295   137  0.90  15.89   1.00     0.96       4373.00|
| 12:  2.1266 -  2.0660  1247   144  0.91  15.11   1.02     1.01       3917.52|
| 13:  2.0660 -  2.0117  1278   138  0.90  15.77   1.01     0.99       3153.01|
| 14:  2.0117 -  1.9628   708    80  0.92  13.72   1.00     0.97       2391.35|
|alpha:            min =        0.96 max =            1.02 mean =         0.98|
|beta:             min =     2391.35 max =        10930.80 mean =      6310.57|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.90 mean =        13.89|
|phase err.(test): min =        0.00 max =           89.31 mean =        13.47|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.607)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.95    87.05   16.48    None  None   None       |
|    all(noH): 2823   0      0.95    87.05   16.48    None  None   None       |
|    Sol.    : 438    0      6.18    82.72   38.30    None  None   None       |
|    Mac.    : 2385   0      0.95    87.05   12.48    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:     0.948 -   9.559:  977   |   5:    44.001 -  52.611:   94        |
|      1:     9.559 -  18.169: 1154   |   6:    52.611 -  61.222:   58        |
|      2:    18.169 -  26.780:  239   |   7:    61.222 -  69.833:   30        |
|      3:    26.780 -  35.390:  142   |   8:    69.833 -  78.443:    4        |
|      4:    35.390 -  44.001:  121   |   9:    78.443 -  87.054:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 307         
Filter by distance & map next to the model:
   mapped sites are within: 0.597 - 4.600
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 304 from: 307
   mapped sites are within: 0.706 - 4.600

peak=    6.493 closest distance to " NE2 GLN A  11 " =    1.325
peak=    5.525 closest distance to " CG  PRO A  54 " =    1.331
peak=    5.518 closest distance to " NH2 ARG A  56 " =    2.071
peak=    5.487 closest distance to " O   HOH Z 126 " =    2.022
peak=    5.201 closest distance to " O   HOH Z 144 " =    1.723
peak=    5.026 closest distance to " CB  PRO A  54 " =    0.990
peak=    4.976 closest distance to " CB  ARG A 275 " =    0.920
peak=    4.975 closest distance to " CG  PRO A 213 " =    1.312
peak=    4.930 closest distance to " O   HOH Z   7 " =    1.401
peak=    4.927 closest distance to " O   HOH Z 423 " =    1.738
peak=    4.922 closest distance to " O   HOH Z 287 " =    2.029
peak=    4.907 closest distance to " CG  PRO A  90 " =    1.173
peak=    4.906 closest distance to " O   HOH Z 427 " =    2.281
peak=    4.902 closest distance to " O   HOH Z  78 " =    1.702
peak=    4.897 closest distance to " CB  SER A  63 " =    1.227
peak=    4.820 closest distance to " O   HOH Z  63 " =    1.712
peak=    4.768 closest distance to " CG  PRO A 198 " =    1.264
peak=    4.723 closest distance to " CB  GLU A 128 " =    0.975
peak=    4.719 closest distance to " CB  GLN A 223 " =    1.465
peak=    4.666 closest distance to " O   HOH Z 417 " =    1.536
peak=    4.656 closest distance to " O   HOH Z 298 " =    1.947
peak=    4.640 closest distance to " CB  SER A   3 " =    1.418
peak=    4.632 closest distance to " O   HOH Z 236 " =    1.527
peak=    4.618 closest distance to " O   HOH Z 369 " =    2.136
peak=    4.601 closest distance to " CG2 VAL A 257 " =    0.934
peak=    4.560 closest distance to " O   HOH Z 209 " =    2.257
peak=    4.529 closest distance to " CB  ASN A 187 " =    1.124
peak=    4.502 closest distance to " O   HOH Z 380 " =    1.698
peak=    4.475 closest distance to " O   HOH Z 419 " =    2.332
peak=    4.462 closest distance to " O   HOH Z 232 " =    2.288
peak=    4.446 closest distance to " ND2 ASN A 187 " =    1.566
peak=    4.408 closest distance to " CB  SER A 216 " =    0.799
peak=    4.399 closest distance to " CB  ASN A 148 " =    1.437
peak=    4.355 closest distance to " O   HOH Z 193 " =    1.911
peak=    4.313 closest distance to " O   HOH Z 425 " =    1.432
peak=    4.300 closest distance to " CA  TYR A  30 " =    1.003
peak=    4.269 closest distance to " CB  GLU A 152 " =    1.336
peak=    4.233 closest distance to " O   HOH Z  78 " =    2.083
peak=    4.189 closest distance to " O   HOH Z 272 " =    1.802
peak=    4.176 closest distance to " CG  TRP A 179 " =    2.255
peak=    4.170 closest distance to " CB  GLN A 183 " =    1.152
peak=    4.148 closest distance to " O   HOH Z   2 " =    1.756
peak=    4.143 closest distance to " OG ASER A 258 " =    3.088
peak=    4.120 closest distance to " CB  LEU A 228 " =    1.050
peak=    4.117 closest distance to " O   HOH Z 368 " =    3.663
peak=    4.115 closest distance to " O   HOH Z   1 " =    1.833
peak=    4.114 closest distance to " O   HOH Z  44 " =    1.792
peak=    4.093 closest distance to " CB  ARG A 139 " =    0.991
peak=    4.085 closest distance to " C   PRO A 198 " =    1.541
peak=    4.083 closest distance to " CG  PRO A 243 " =    1.125
peak=    4.062 closest distance to " CG  PRO A 280 " =    0.819
peak=    4.057 closest distance to " O   HOH Z 234 " =    3.712
peak=    4.025 closest distance to " O   HOH Z 217 " =    2.822
peak=    3.977 closest distance to " O   HOH Z 146 " =    1.813
peak=    3.976 closest distance to " CG  LEU A 167 " =    1.234
peak=    3.974 closest distance to " O   HOH Z 389 " =    1.871
peak=    3.973 closest distance to " CD  ARG A 159 " =    0.781
peak=    3.971 closest distance to " O   HOH Z 132 " =    2.317
peak=    3.968 closest distance to " CG  GLN A  11 " =    2.040
peak=    3.965 closest distance to " O   HOH Z 261 " =    1.700
peak=    3.949 closest distance to " O   HOH Z 394 " =    1.621
peak=    3.949 closest distance to " O   HOH Z   9 " =    2.060
peak=    3.947 closest distance to " O   HOH Z  61 " =    1.570
peak=    3.944 closest distance to " O   HOH Z 257 " =    2.176
peak=    3.938 closest distance to " O   HOH Z  10 " =    1.800
peak=    3.934 closest distance to " O   HOH Z 250 " =    1.497
peak=    3.930 closest distance to " O   HOH Z 371 " =    1.915
peak=    3.923 closest distance to " O   HOH Z   1 " =    1.749
peak=    3.910 closest distance to " O   HOH Z 128 " =    2.078
peak=    3.886 closest distance to " O   HOH Z 392 " =    1.322
peak=    3.869 closest distance to " CB  VAL A 265 " =    1.295
peak=    3.847 closest distance to " OD1BASN A 224 " =    2.205
peak=    3.846 closest distance to " O   HOH Z 403 " =    1.398
peak=    3.829 closest distance to " NE AARG A 275 " =    1.441
peak=    3.824 closest distance to " O   SER A  87 " =    2.135
peak=    3.819 closest distance to " CA  THR A 264 " =    0.828
peak=    3.815 closest distance to " CA  ASN A 215 " =    1.133
peak=    3.811 closest distance to " CB  LEU A 143 " =    1.121
peak=    3.788 closest distance to " O   HOH Z 362 " =    2.101
peak=    3.779 closest distance to " CD  ARG A  66 " =    2.316
peak=    3.776 closest distance to " OD1 ASN A  69 " =    2.639
peak=    3.775 closest distance to " CB  ASN A  39 " =    0.833
peak=    3.771 closest distance to " O   HOH Z 272 " =    2.006
peak=    3.766 closest distance to " O   HOH Z 352 " =    1.650
peak=    3.751 closest distance to " CB  TRP A 266 " =    0.999
peak=    3.743 closest distance to " O   HOH Z 158 " =    2.835
peak=    3.733 closest distance to " O   HOH Z  61 " =    1.592
peak=    3.730 closest distance to " O   HOH Z 175 " =    2.120
peak=    3.726 closest distance to " N   GLN A 278 " =    1.095
peak=    3.724 closest distance to " O   HOH Z 365 " =    2.734
peak=    3.724 closest distance to " CB  THR A 157 " =    1.104
peak=    3.718 closest distance to " CB  ARG A 190 " =    1.646
peak=    3.717 closest distance to " ND1 HIS A  86 " =    1.833
peak=    3.716 closest distance to " CG2 THR A 221 " =    1.096
peak=    3.712 closest distance to " O   HOH Z 368 " =    1.786
peak=    3.684 closest distance to " O   HOH Z 344 " =    3.080
peak=    3.674 closest distance to " CA  ALA A 299 " =    0.880
peak=    3.672 closest distance to " N   PHE A 130 " =    1.224
peak=    3.670 closest distance to " CB  ALA A  34 " =    1.155
peak=    3.669 closest distance to " O   HOH Z  68 " =    2.193
peak=    3.665 closest distance to " O   HOH Z 133 " =    2.363
peak=    3.664 closest distance to " CB  SER A 276 " =    1.258
peak=    3.663 closest distance to " CE  LYS A  76 " =    0.845
peak=    3.650 closest distance to " CG1 ILE A  33 " =    1.303
peak=    3.648 closest distance to " CB  ARG A  79 " =    1.175
peak=    3.644 closest distance to " O   HOH Z  21 " =    1.716
peak=    3.644 closest distance to " CB  ILE A 120 " =    1.261
peak=    3.636 closest distance to " CB  TRP A 179 " =    1.412
peak=    3.625 closest distance to " O   HOH Z 144 " =    2.272
peak=    3.625 closest distance to " CA  SER A  87 " =    0.965
peak=    3.623 closest distance to " O   HOH Z 405 " =    1.433
peak=    3.621 closest distance to " O   HOH Z  30 " =    1.796
peak=    3.621 closest distance to " O   HOH Z 327 " =    1.725
peak=    3.618 closest distance to " O   HOH Z 207 " =    1.669
peak=    3.617 closest distance to " CA  ALA A 233 " =    1.278
peak=    3.609 closest distance to " O   HOH Z 371 " =    2.891
peak=    3.603 closest distance to " CD  ARG A 138 " =    0.706
peak=    3.602 closest distance to " O   ASN A 209 " =    1.415
peak=    3.597 closest distance to " CB  GLU A 277 " =    3.501
peak=    3.596 closest distance to " CB  LYS A 117 " =    1.211
peak=    3.593 closest distance to " OD2 ASP A 286 " =    2.766
peak=    3.587 closest distance to " CA  ILE A 234 " =    0.993
peak=    3.585 closest distance to " CA  GLY A 241 " =    3.643
peak=    3.583 closest distance to " OG BSER A  99 " =    2.276
peak=    3.576 closest distance to " NH1AARG A 145 " =    1.142
peak=    3.570 closest distance to " O   HOH Z 437 " =    2.000
peak=    3.566 closest distance to " CB  PRO A 243 " =    1.214
peak=    3.564 closest distance to " O   HOH Z 425 " =    1.917
peak=    3.561 closest distance to " CD  PRO A 243 " =    1.692
peak=    3.556 closest distance to " NH1BARG A 145 " =    1.333
peak=    3.547 closest distance to " O   ALA A   1 " =    1.503
peak=    3.544 closest distance to " O   HOH Z 116 " =    2.835
peak=    3.544 closest distance to " O   HOH Z 302 " =    1.547
peak=    3.534 closest distance to " O   HOH Z 171 " =    2.847
peak=    3.533 closest distance to " O   HOH Z  44 " =    3.053
peak=    3.527 closest distance to " O   HOH Z 139 " =    1.226
peak=    3.513 closest distance to " O   HOH Z  40 " =    2.183
peak=    3.503 closest distance to " CB  ASP A 124 " =    0.809
peak=    3.493 closest distance to " N   ALA A   1 " =    1.115
peak=    3.493 closest distance to " O   HOH Z 112 " =    1.067
peak=    3.492 closest distance to " O   HOH Z 108 " =    1.452
peak=    3.490 closest distance to " CZ  PHE A 218 " =    1.032
peak=    3.486 closest distance to " NZ  LYS A 117 " =    1.270
peak=    3.475 closest distance to " CB  ASN A 142 " =    0.943
peak=    3.464 closest distance to " O   HOH Z 128 " =    2.136
peak=    3.464 closest distance to " CG  GLU A 277 " =    2.153
peak=    3.463 closest distance to " CD BLYS A 290 " =    1.121
peak=    3.460 closest distance to " CB  SER A  62 " =    1.183
peak=    3.459 closest distance to " O   HOH Z 427 " =    1.098
peak=    3.451 closest distance to " O   HOH Z  17 " =    2.051
peak=    3.439 closest distance to " N   TYR A  15 " =    0.850
peak=    3.438 closest distance to " O   HOH Z 195 " =    1.373
peak=    3.438 closest distance to " O   HOH Z  97 " =    1.925
peak=    3.434 closest distance to " O   HOH Z 222 " =    2.416
peak=    3.433 closest distance to " O   HOH Z 172 " =    2.760
peak=    3.432 closest distance to " NZ BLYS A 290 " =    0.973
peak=    3.430 closest distance to " CG1 ILE A 151 " =    0.987
peak=    3.425 closest distance to " O   HOH Z 119 " =    1.564
peak=    3.420 closest distance to " O   HOH Z 214 " =    1.966
peak=    3.416 closest distance to " CD1 ILE A 263 " =    1.339
peak=    3.415 closest distance to " O   HOH Z  88 " =    2.696
peak=    3.412 closest distance to " O   HOH Z 313 " =    1.769
peak=    3.405 closest distance to " O   HOH Z  59 " =    1.991
peak=    3.401 closest distance to " O   HOH Z 282 " =    2.423
peak=    3.399 closest distance to " O   HOH Z 128 " =    2.036
peak=    3.396 closest distance to " O   HOH Z  32 " =    1.879
peak=    3.396 closest distance to " O   HOH Z 213 " =    2.124
peak=    3.396 closest distance to " NE2 GLN A 278 " =    3.546
peak=    3.395 closest distance to " O   HOH Z  49 " =    1.378
peak=    3.395 closest distance to " CB  VAL A 202 " =    1.653
peak=    3.394 closest distance to " OG BSER A 164 " =    2.400
peak=    3.389 closest distance to " NH2BARG A 145 " =    2.024
peak=    3.383 closest distance to " O   HOH Z 183 " =    1.403
peak=    3.381 closest distance to " CD1 LEU A 300 " =    1.240
peak=    3.381 closest distance to " O   HOH Z 244 " =    1.675
peak=    3.381 closest distance to " CB  ALA A 114 " =    1.088
peak=    3.380 closest distance to " O   HOH Z 426 " =    1.901
peak=    3.380 closest distance to " CG  GLN A 144 " =    0.947
peak=    3.378 closest distance to " NE2 GLN A  73 " =    3.617
peak=    3.375 closest distance to " CE1 TYR A 186 " =    1.400
peak=    3.374 closest distance to " CB  ALA A  10 " =    0.796
peak=    3.372 closest distance to " O   HOH Z 281 " =    1.858
peak=    3.370 closest distance to " O   HOH Z 193 " =    1.639
peak=    3.366 closest distance to " O   HOH Z  88 " =    3.054
peak=    3.360 closest distance to " OG  SER A  62 " =    3.097
peak=    3.358 closest distance to " N   GLU A   2 " =    1.284
peak=    3.358 closest distance to " O   HOH Z 261 " =    2.243
peak=    3.355 closest distance to " O   HOH Z 222 " =    2.404
peak=    3.354 closest distance to " NZ  LYS A  76 " =    1.508
peak=    3.351 closest distance to " CB  TYR A 116 " =    0.893
peak=    3.351 closest distance to " O   HOH Z 151 " =    1.509
peak=    3.351 closest distance to " O   HOH Z  64 " =    2.352
peak=    3.346 closest distance to " NH2AARG A 190 " =    1.543
peak=    3.345 closest distance to " O   HOH Z 266 " =    3.170
peak=    3.345 closest distance to " N   CYS A 260 " =    0.728
peak=    3.344 closest distance to " O   HOH Z 247 " =    1.247
peak=    3.338 closest distance to " CB  ALA A 291 " =    1.334
peak=    3.337 closest distance to " N   ARG A 156 " =    1.319
peak=    3.336 closest distance to " O   HOH Z 281 " =    4.600
peak=    3.334 closest distance to " OG BSER A 134 " =    3.086
peak=    3.324 closest distance to " O   HOH Z 435 " =    1.946
peak=    3.321 closest distance to " CA  THR A 221 " =    0.908
peak=    3.318 closest distance to " CB  ARG A 138 " =    0.954
peak=    3.316 closest distance to " O   HOH Z  50 " =    1.644
peak=    3.315 closest distance to " O   HOH Z 343 " =    3.301
peak=    3.313 closest distance to " O   HOH Z 289 " =    1.713
peak=    3.311 closest distance to " CG  GLN A  89 " =    1.474
peak=    3.311 closest distance to " O   HOH Z 245 " =    1.343
peak=    3.311 closest distance to " O   HOH Z 422 " =    2.639
peak=    3.308 closest distance to " N   SER A  97 " =    0.886
peak=    3.305 closest distance to " NE2 GLN A  58 " =    3.581
peak=    3.302 closest distance to " O   HOH Z 217 " =    1.658
peak=    3.302 closest distance to " O   HOH Z 329 " =    3.629
peak=    3.301 closest distance to " CB  ARG A 102 " =    0.747
peak=    3.295 closest distance to " OE2 GLU A  53 " =    2.123
peak=    3.289 closest distance to " O   HOH Z 414 " =    1.321
peak=    3.287 closest distance to " O   HOH Z  43 " =    2.258
peak=    3.287 closest distance to " O   HOH Z 357 " =    1.888
peak=    3.286 closest distance to " O   HOH Z 189 " =    2.010
peak=    3.284 closest distance to " CA  LEU A 101 " =    1.638
peak=    3.280 closest distance to " O   HOH Z 124 " =    1.392
peak=    3.279 closest distance to " O   HOH Z 288 " =    1.993
peak=    3.275 closest distance to " CB  LEU A 300 " =    0.965
peak=    3.273 closest distance to " O   HOH Z 145 " =    1.384
peak=    3.273 closest distance to " CG BARG A 102 " =    1.856
peak=    3.271 closest distance to " O   HOH Z 227 " =    1.672
peak=    3.271 closest distance to " O   HOH Z 305 " =    3.656
peak=    3.264 closest distance to " O   HOH Z 130 " =    3.719
peak=    3.264 closest distance to " O   HOH Z 334 " =    1.499
peak=    3.258 closest distance to " O   HOH Z 188 " =    2.002
peak=    3.258 closest distance to " CG1BVAL A  72 " =    1.314
peak=    3.258 closest distance to " O   HOH Z 386 " =    3.043
peak=    3.255 closest distance to " CB  GLU A 277 " =    0.985
peak=    3.251 closest distance to " O   HOH Z 207 " =    2.080
peak=    3.248 closest distance to " O   HOH Z 271 " =    2.305
peak=    3.246 closest distance to " N   ALA A   1 " =    2.353
peak=    3.243 closest distance to " O   HOH Z  93 " =    2.128
peak=    3.242 closest distance to " CE AMET A  47 " =    1.329
peak=    3.242 closest distance to " N   ASN A 127 " =    1.402
peak=    3.239 closest distance to " CD2 LEU A 255 " =    1.025
peak=    3.238 closest distance to " CB  ASN A 215 " =    1.060
peak=    3.237 closest distance to " O   HOH Z 263 " =    1.653
peak=    3.236 closest distance to " O   HOH Z 180 " =    2.082
peak=    3.236 closest distance to " O   HOH Z 130 " =    2.070
peak=    3.235 closest distance to " CA  ALA A  21 " =    1.212
peak=    3.234 closest distance to " O   HOH Z 135 " =    1.626
peak=    3.234 closest distance to " CE3 TRP A 274 " =    1.252
peak=    3.229 closest distance to " O   HOH Z 227 " =    2.065
peak=    3.229 closest distance to " CB  SER A 212 " =    1.255
peak=    3.224 closest distance to " O   HOH Z 345 " =    1.824
peak=    3.222 closest distance to " O   HOH Z 273 " =    2.818
peak=    3.220 closest distance to " O   HOH Z 409 " =    2.203
peak=    3.218 closest distance to " O   HOH Z  59 " =    1.499
peak=    3.212 closest distance to " CA  ARG A 195 " =    1.382
peak=    3.211 closest distance to " O   TYR A 116 " =    1.341
peak=    3.203 closest distance to " NE1 TRP A 274 " =    0.993
peak=    3.202 closest distance to " CD2 LEU A 297 " =    1.018
peak=    3.198 closest distance to " O  BHOH Z  74 " =    1.436
peak=    3.197 closest distance to " O   HOH Z 148 " =    3.363
peak=    3.196 closest distance to " CB  ALA A  21 " =    1.811
peak=    3.194 closest distance to " CB  MET A  40 " =    0.884
peak=    3.193 closest distance to " CA  ALA A  84 " =    1.369
peak=    3.192 closest distance to " CB  ALA A 114 " =    1.446
peak=    3.191 closest distance to " CA  GLY A 267 " =    1.194
peak=    3.189 closest distance to " O   HOH Z  80 " =    1.990
peak=    3.186 closest distance to " O   GLY A 302 " =    2.095
peak=    3.185 closest distance to " O   HOH Z 173 " =    1.853
peak=    3.181 closest distance to " O   HOH Z 109 " =    2.594
peak=    3.178 closest distance to " OH  TYR A 116 " =    1.015
peak=    3.178 closest distance to " CA  SER A  32 " =    1.640
peak=    3.170 closest distance to " OG  SER A  62 " =    2.959
peak=    3.162 closest distance to " O   HOH Z 166 " =    1.434
peak=    3.160 closest distance to " O   HOH Z 110 " =    1.593
peak=    3.160 closest distance to " O   HOH Z 255 " =    1.753
peak=    3.157 closest distance to " CG  MET A 113 " =    1.023
peak=    3.156 closest distance to " CA  TYR A 116 " =    1.326
peak=    3.152 closest distance to " O   HOH Z 133 " =    1.492
peak=    3.152 closest distance to " O   HOH Z 417 " =    2.119
peak=    3.150 closest distance to " O   HOH Z 108 " =    2.327
peak=    3.145 closest distance to " CB  HIS A 108 " =    0.781
peak=    3.144 closest distance to " CB  GLU A 152 " =    1.357
peak=    3.139 closest distance to " CG2 ILE A 120 " =    1.078
peak=    3.137 closest distance to " O   HOH Z 295 " =    1.538
peak=    3.136 closest distance to " O   HOH Z 193 " =    1.938
peak=    3.129 closest distance to " NH2BARG A 190 " =    1.493
peak=    3.127 closest distance to " CB  GLN A  88 " =    1.270
peak=    3.127 closest distance to " CG2 ILE A  20 " =    1.142
peak=    3.124 closest distance to " O   HOH Z  73 " =    1.796
peak=    3.122 closest distance to " CB  PRO A 198 " =    0.820
peak=    3.120 closest distance to " N   ASN A  39 " =    1.146
peak=    3.120 closest distance to " CG2 ILE A 106 " =    0.907
peak=    3.114 closest distance to " O   PRO A 198 " =    1.309
peak=    3.112 closest distance to " O   HOH Z 155 " =    1.531
peak=    3.110 closest distance to " CB  ALA A 180 " =    1.290
peak=    3.107 closest distance to " CA  ALA A 158 " =    1.034
peak=    3.089 closest distance to " O   HOH Z 332 " =    1.531
peak=    3.070 closest distance to " CB  LYS A 290 " =    1.447
peak=    3.058 closest distance to " CH2 TRP A 150 " =    1.035
peak=    3.057 closest distance to " N   SER A 210 " =    1.000
peak=    3.049 closest distance to " O   HOH Z 282 " =    1.399
peak=    3.041 closest distance to " CD1AILE A 234 " =    0.981
peak=    3.039 closest distance to " O   HOH Z 213 " =    2.026
peak=    3.028 closest distance to " CA  ALA A  51 " =    1.001
peak=    3.017 closest distance to " O   HOH Z  78 " =    2.003

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 199         
Filter by distance & map next to the model:
   mapped sites are within: 0.647 - 5.733
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 198 from: 199
   mapped sites are within: 0.707 - 5.733

peak=   -4.591 closest distance to " O   HOH Z 290 " =    1.065
peak=   -4.549 closest distance to " CB  PRO A 243 " =    2.550
peak=   -4.509 closest distance to " O   PRO A 198 " =    1.218
peak=   -4.444 closest distance to " O   HOH Z  65 " =    0.977
peak=   -4.300 closest distance to " CA  GLY A  98 " =    1.801
peak=   -4.246 closest distance to " CD1 LEU A 255 " =    2.948
peak=   -4.225 closest distance to " O   HOH Z 266 " =    4.610
peak=   -4.139 closest distance to " CD  ARG A  14 " =    3.269
peak=   -4.095 closest distance to " O   HOH Z 377 " =    1.571
peak=   -4.070 closest distance to " CD  ARG A 156 " =    1.965
peak=   -4.044 closest distance to " O   SER A 135 " =    1.464
peak=   -3.973 closest distance to " O   HOH Z 185 " =    2.053
peak=   -3.973 closest distance to " C   HIS A 108 " =    1.167
peak=   -3.921 closest distance to " CZ3 TRP A 179 " =    1.168
peak=   -3.916 closest distance to " CB  ALA A 248 " =    1.992
peak=   -3.913 closest distance to " O   HOH Z 407 " =    3.219
peak=   -3.897 closest distance to " CG1 VAL A 112 " =    2.975
peak=   -3.880 closest distance to " CG  MET A 105 " =    0.936
peak=   -3.880 closest distance to " O   PRO A 243 " =    2.431
peak=   -3.873 closest distance to " OE1 GLN A  88 " =    1.107
peak=   -3.869 closest distance to " CG  PHE A 283 " =    2.623
peak=   -3.861 closest distance to " OG BSER A 134 " =    1.326
peak=   -3.855 closest distance to " O   HOH Z 351 " =    1.516
peak=   -3.835 closest distance to " O   HOH Z 372 " =    2.507
peak=   -3.827 closest distance to " O   HOH Z  13 " =    1.507
peak=   -3.816 closest distance to " ND2 ASN A  45 " =    1.039
peak=   -3.812 closest distance to " CG  ASP A 231 " =    0.754
peak=   -3.788 closest distance to " N   GLN A  58 " =    1.753
peak=   -3.782 closest distance to " O   HOH Z 438 " =    0.922
peak=   -3.768 closest distance to " O   HOH Z 231 " =    1.846
peak=   -3.748 closest distance to " C   ALA A 158 " =    1.485
peak=   -3.729 closest distance to " O   HOH Z 313 " =    1.829
peak=   -3.720 closest distance to " O   HOH Z 231 " =    0.990
peak=   -3.710 closest distance to " O   HOH Z 385 " =    1.949
peak=   -3.706 closest distance to " O   HOH Z 389 " =    1.855
peak=   -3.705 closest distance to " N   THR A 157 " =    1.501
peak=   -3.701 closest distance to " CE3 TRP A 123 " =    1.352
peak=   -3.683 closest distance to " CE1 PHE A  59 " =    1.440
peak=   -3.662 closest distance to " O   ARG A 145 " =    1.513
peak=   -3.655 closest distance to " O   SER A  22 " =    2.614
peak=   -3.651 closest distance to " O   HOH Z 298 " =    1.158
peak=   -3.641 closest distance to " CB  ALA A 291 " =    2.146
peak=   -3.635 closest distance to " CA  ASP A  27 " =    2.354
peak=   -3.623 closest distance to " O   HOH Z  52 " =    1.036
peak=   -3.621 closest distance to " O   HOH Z  43 " =    1.773
peak=   -3.621 closest distance to " O   HOH Z  11 " =    1.863
peak=   -3.619 closest distance to " CB  CYS A 254 " =    2.127
peak=   -3.617 closest distance to " O   VAL A  67 " =    2.549
peak=   -3.616 closest distance to " O   SER A  95 " =    1.391
peak=   -3.609 closest distance to " CE2 PHE A 218 " =    2.434
peak=   -3.594 closest distance to " O   HOH Z 298 " =    2.476
peak=   -3.588 closest distance to " O   HOH Z 316 " =    1.904
peak=   -3.576 closest distance to " O   VAL A 189 " =    2.412
peak=   -3.573 closest distance to " OD2 ASP A 191 " =    1.458
peak=   -3.567 closest distance to " CG  GLN A 223 " =    1.395
peak=   -3.564 closest distance to " O   HOH Z  63 " =    2.340
peak=   -3.562 closest distance to " CA  GLY A 133 " =    1.963
peak=   -3.554 closest distance to " CB  ASN A  39 " =    2.255
peak=   -3.550 closest distance to " N   GLN A 122 " =    1.423
peak=   -3.544 closest distance to " O   HOH Z 384 " =    2.946
peak=   -3.538 closest distance to " OG BSER A 134 " =    1.660
peak=   -3.531 closest distance to " OD1 ASN A 187 " =    1.589
peak=   -3.531 closest distance to " CG  GLN A  58 " =    1.314
peak=   -3.520 closest distance to " CE2 TYR A  30 " =    2.671
peak=   -3.508 closest distance to " O   HOH Z 250 " =    1.409
peak=   -3.492 closest distance to " O   HOH Z 166 " =    1.278
peak=   -3.484 closest distance to " CD1 ILE A 239 " =    2.285
peak=   -3.469 closest distance to " O   HOH Z 114 " =    0.707
peak=   -3.468 closest distance to " O   HOH Z 198 " =    1.900
peak=   -3.460 closest distance to " CD2 TYR A 293 " =    1.909
peak=   -3.456 closest distance to " NH2 ARG A  79 " =    1.866
peak=   -3.450 closest distance to " C   LEU A 143 " =    1.311
peak=   -3.441 closest distance to " C   LEU A 222 " =    0.729
peak=   -3.440 closest distance to " CA  GLY A 241 " =    2.220
peak=   -3.438 closest distance to " O   TYR A 247 " =    2.787
peak=   -3.433 closest distance to " O   HOH Z   1 " =    1.378
peak=   -3.429 closest distance to " O   HOH Z  60 " =    1.892
peak=   -3.429 closest distance to " O   VAL A  67 " =    2.709
peak=   -3.427 closest distance to " OD1 ASP A 191 " =    1.539
peak=   -3.423 closest distance to " O   HOH Z 388 " =    2.107
peak=   -3.423 closest distance to " O   HOH Z  28 " =    1.793
peak=   -3.418 closest distance to " N   ALA A  43 " =    2.411
peak=   -3.412 closest distance to " O   HOH Z  24 " =    1.168
peak=   -3.409 closest distance to " N   ALA A   1 " =    1.587
peak=   -3.408 closest distance to " O   HOH Z 211 " =    1.478
peak=   -3.405 closest distance to " CD1 LEU A 101 " =    2.285
peak=   -3.404 closest distance to " CB  PHE A 192 " =    1.864
peak=   -3.404 closest distance to " CE  MET A  93 " =    1.037
peak=   -3.394 closest distance to " NE2 GLN A  58 " =    3.039
peak=   -3.393 closest distance to " ND2 ASN A  45 " =    1.811
peak=   -3.389 closest distance to " O   HOH Z 191 " =    5.295
peak=   -3.389 closest distance to " O   HOH Z 231 " =    1.282
peak=   -3.389 closest distance to " OG  SER A  87 " =    1.293
peak=   -3.388 closest distance to " N   HIS A 115 " =    2.077
peak=   -3.386 closest distance to " O   PRO A 163 " =    1.865
peak=   -3.386 closest distance to " CB  TYR A  15 " =    2.148
peak=   -3.379 closest distance to " O   HOH Z  90 " =    2.557
peak=   -3.375 closest distance to " O   HOH Z 281 " =    3.093
peak=   -3.374 closest distance to " O   MET A  40 " =    2.789
peak=   -3.366 closest distance to " O   HOH Z 152 " =    4.754
peak=   -3.365 closest distance to " O   HOH Z 409 " =    5.733
peak=   -3.364 closest distance to " CE  LYS A  76 " =    2.921
peak=   -3.361 closest distance to " CD  GLU A 277 " =    0.923
peak=   -3.360 closest distance to " OD2 ASP A 171 " =    2.049
peak=   -3.357 closest distance to " CA  GLY A  57 " =    2.015
peak=   -3.356 closest distance to " CG1 VAL A 197 " =    2.191
peak=   -3.355 closest distance to " O   HOH Z 427 " =    1.705
peak=   -3.350 closest distance to " O   ILE A 109 " =    2.504
peak=   -3.346 closest distance to " O   VAL A 153 " =    2.314
peak=   -3.344 closest distance to " NH2AARG A 275 " =    5.344
peak=   -3.344 closest distance to " CE3 TRP A 274 " =    2.428
peak=   -3.340 closest distance to " CG2 VAL A 232 " =    2.002
peak=   -3.339 closest distance to " CA  GLY A 203 " =    2.206
peak=   -3.339 closest distance to " ND2 ASN A 249 " =    2.353
peak=   -3.321 closest distance to " NH1AARG A 275 " =    1.811
peak=   -3.317 closest distance to " CD  GLN A  58 " =    0.986
peak=   -3.315 closest distance to " O   ALA A 180 " =    1.139
peak=   -3.314 closest distance to " O   HOH Z  93 " =    2.320
peak=   -3.314 closest distance to " CB  ASP A 132 " =    2.294
peak=   -3.307 closest distance to " O   ALA A 161 " =    1.561
peak=   -3.302 closest distance to " ND2 ASN A 285 " =    2.058
peak=   -3.300 closest distance to " O   HOH Z  38 " =    1.663
peak=   -3.297 closest distance to " O   HOH Z 140 " =    1.615
peak=   -3.294 closest distance to " O   HOH Z  60 " =    2.500
peak=   -3.292 closest distance to " O   ILE A  49 " =    1.710
peak=   -3.291 closest distance to " CE  MET A 105 " =    2.302
peak=   -3.290 closest distance to " CE1 TYR A 169 " =    2.534
peak=   -3.289 closest distance to " CG  GLN A  88 " =    0.796
peak=   -3.289 closest distance to " OD1 ASN A 148 " =    1.747
peak=   -3.282 closest distance to " O   HOH Z 148 " =    1.932
peak=   -3.280 closest distance to " O   ALA A   7 " =    1.558
peak=   -3.273 closest distance to " O   PRO A 198 " =    1.210
peak=   -3.270 closest distance to " CB  PRO A 163 " =    2.456
peak=   -3.268 closest distance to " CD1 PHE A  59 " =    1.924
peak=   -3.266 closest distance to " OG  SER A 245 " =    1.151
peak=   -3.262 closest distance to " O   HOH Z 426 " =    2.277
peak=   -3.258 closest distance to " OG  SER A  97 " =    2.151
peak=   -3.252 closest distance to " CD  GLN A 223 " =    2.052
peak=   -3.243 closest distance to " O   HOH Z  39 " =    1.273
peak=   -3.243 closest distance to " O   HOH Z 102 " =    1.584
peak=   -3.241 closest distance to " O   HOH Z  51 " =    0.982
peak=   -3.237 closest distance to " CG  GLU A 152 " =    0.767
peak=   -3.237 closest distance to " O   ASP A 162 " =    2.197
peak=   -3.237 closest distance to " NE2 GLN A 278 " =    1.770
peak=   -3.236 closest distance to " CZ2 TRP A 274 " =    0.982
peak=   -3.227 closest distance to " NE BARG A 102 " =    2.428
peak=   -3.227 closest distance to " O   HOH Z 351 " =    1.710
peak=   -3.224 closest distance to " O   HOH Z 213 " =    1.177
peak=   -3.222 closest distance to " OG BSER A 210 " =    1.824
peak=   -3.216 closest distance to " O   HOH Z 345 " =    1.980
peak=   -3.216 closest distance to " O   HOH Z 111 " =    1.043
peak=   -3.211 closest distance to " O   HOH Z  88 " =    2.119
peak=   -3.210 closest distance to " OXT GLY A 302 " =    2.996
peak=   -3.208 closest distance to " CG  GLU A 152 " =    1.113
peak=   -3.207 closest distance to " CD  ARG A 139 " =    1.592
peak=   -3.204 closest distance to " CG  PRO A 163 " =    2.485
peak=   -3.199 closest distance to " O   HOH Z 309 " =    2.351
peak=   -3.197 closest distance to " O   HOH Z 415 " =    1.560
peak=   -3.197 closest distance to " CZ  TYR A 169 " =    1.649
peak=   -3.194 closest distance to " O   VAL A 174 " =    2.156
peak=   -3.187 closest distance to " O   GLN A 240 " =    2.066
peak=   -3.182 closest distance to " NE  ARG A  36 " =    1.981
peak=   -3.180 closest distance to " OD2 ASP A  27 " =    1.589
peak=   -3.179 closest distance to " O   ALA A  34 " =    2.840
peak=   -3.179 closest distance to " O   HOH Z 383 " =    0.952
peak=   -3.170 closest distance to " O   HOH Z 168 " =    1.706
peak=   -3.170 closest distance to " O   HOH Z 359 " =    3.333
peak=   -3.167 closest distance to " C   ASN A 285 " =    2.260
peak=   -3.167 closest distance to " O   HOH Z 417 " =    2.539
peak=   -3.163 closest distance to " CB  ALA A 131 " =    1.987
peak=   -3.161 closest distance to " O   HOH Z 174 " =    2.552
peak=   -3.160 closest distance to " ND2BASN A 224 " =    1.615
peak=   -3.159 closest distance to " CB  CYS A 201 " =    2.407
peak=   -3.155 closest distance to " N   MET A 188 " =    1.905
peak=   -3.153 closest distance to " OE1 GLN A  77 " =    1.912
peak=   -3.153 closest distance to " O   HOH Z 390 " =    2.515
peak=   -3.153 closest distance to " O   GLY A  80 " =    2.437
peak=   -3.152 closest distance to " ND2 ASN A  39 " =    1.703
peak=   -3.152 closest distance to " O   HOH Z 348 " =    1.735
peak=   -3.152 closest distance to " N   ALA A 295 " =    1.400
peak=   -3.149 closest distance to " C   LYS A  76 " =    1.569
peak=   -3.142 closest distance to " C   ALA A 242 " =    2.149
peak=   -3.136 closest distance to " O   SER A   3 " =    1.137
peak=   -3.135 closest distance to " ND2 ASN A 252 " =    1.635
peak=   -3.129 closest distance to " O   HOH Z 222 " =    0.918
peak=   -3.112 closest distance to " CG1BVAL A  41 " =    2.835
peak=   -3.112 closest distance to " O   HOH Z 282 " =    4.600
peak=   -3.106 closest distance to " O   HOH Z 281 " =    2.916
peak=   -3.097 closest distance to " N   VAL A  72 " =    1.459
peak=   -3.097 closest distance to " C   MET A 188 " =    1.613
peak=   -3.093 closest distance to " O   HOH Z 210 " =    0.774
peak=   -3.074 closest distance to " CE BMET A  47 " =    1.461
peak=   -3.073 closest distance to " N   ASP A 270 " =    1.344
peak=   -3.066 closest distance to " OG  SER A 206 " =    1.865
peak=   -3.060 closest distance to " N   SER A 212 " =    1.803
peak=   -3.057 closest distance to " O   HOH Z  88 " =    1.897
peak=   -3.025 closest distance to " O   HOH Z 318 " =    1.835
peak=   -3.020 closest distance to " CZ  PHE A 130 " =    0.810

================= 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    :  0.4130 0.4119   6.221562e+00   6.216865e+00
   1_bss:  0.4007 0.4014   6.208872e+00   6.199744e+00
   1_xyz:  0.3031 0.3333   6.001001e+00   6.064888e+00
   1_adp:  0.2763 0.3459   5.948465e+00   6.081885e+00
   1_occ:  0.2761 0.3462   5.947834e+00   6.081669e+00
   2_bss:  0.2757 0.3436   5.946303e+00   6.077849e+00
   2_xyz:  0.2088 0.2670   5.696259e+00   5.868392e+00
   2_adp:  0.1911 0.2487   5.621924e+00   5.815358e+00
   2_occ:  0.1909 0.2484   5.621048e+00   5.814664e+00
   3_bss:  0.1905 0.2468   5.617186e+00   5.809413e+00
   3_xyz:  0.1469 0.1972   5.377616e+00   5.602926e+00
   3_adp:  0.1375 0.1866   5.319540e+00   5.546888e+00
   3_occ:  0.1373 0.1864   5.318368e+00   5.545475e+00
   4_bss:  0.1374 0.1851   5.315659e+00   5.541189e+00
   4_xyz:  0.1175 0.1628   5.178571e+00   5.419012e+00
   4_adp:  0.1133 0.1590   5.150780e+00   5.396410e+00
   4_occ:  0.1132 0.1589   5.150263e+00   5.395692e+00
   5_bss:  0.1134 0.1591   5.151464e+00   5.396751e+00
   5_xyz:  0.1139 0.1580   5.151563e+00   5.389015e+00
   5_adp:  0.1141 0.1569   5.150761e+00   5.385703e+00
   5_occ:  0.1140 0.1569   5.150419e+00   5.385286e+00
   5_bss:  0.1140 0.1569   5.150349e+00   5.385206e+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:  0.343  36.189  -2.813   3.120  -0.903   0.000  -0.000  -0.000
   1_xyz:  0.343  36.189  -2.813   3.120  -0.903   0.000  -0.000  -0.000
   1_adp:  0.343  36.189  -2.813   3.120  -0.903   0.000  -0.000  -0.000
   1_occ:  0.343  36.189  -2.813   3.120  -0.903   0.000  -0.000  -0.000
   2_bss:  0.339  51.003  -1.984   0.231  -0.974   0.000  -0.000  -0.000
   2_xyz:  0.339  51.003  -1.984   0.231  -0.974   0.000  -0.000  -0.000
   2_adp:  0.339  51.003  -1.984   0.231  -0.974   0.000  -0.000  -0.000
   2_occ:  0.339  51.003  -1.984   0.231  -0.974   0.000  -0.000  -0.000
   3_bss:  0.335  51.003  -1.813  -1.219  -0.805  -0.000  -0.000  -0.000
   3_xyz:  0.335  51.003  -1.813  -1.219  -0.805  -0.000  -0.000  -0.000
   3_adp:  0.335  51.003  -1.813  -1.219  -0.805  -0.000  -0.000  -0.000
   3_occ:  0.335  51.003  -1.813  -1.219  -0.805  -0.000  -0.000  -0.000
   4_bss:  0.320  43.813  -2.214  -2.249  -1.264  -0.000  -0.000  -0.000
   4_xyz:  0.320  43.813  -2.214  -2.249  -1.264  -0.000  -0.000  -0.000
   4_adp:  0.320  43.813  -2.214  -2.249  -1.264  -0.000  -0.000  -0.000
   4_occ:  0.320  43.813  -2.214  -2.249  -1.264  -0.000  -0.000  -0.000
   5_bss:  0.320  44.846  -2.165  -2.371  -1.257  -0.000  -0.000  -0.000
   5_xyz:  0.320  44.846  -2.165  -2.371  -1.257  -0.000  -0.000  -0.000
   5_adp:  0.320  44.846  -2.165  -2.371  -1.257  -0.000  -0.000  -0.000
   5_occ:  0.320  44.846  -2.165  -2.371  -1.257  -0.000  -0.000  -0.000
   5_bss:  0.320  44.812  -2.059  -2.344  -1.154  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  47.210 0.5571  0.7487    54403.072
   1_bss:  46.225 0.5676  0.7571    50958.902
   1_xyz:  35.576 0.6957  0.8911    31972.061
   1_adp:  36.692 0.6816  0.8774    33422.712
   1_occ:  36.726 0.6812  0.8769    33472.942
   2_bss:  36.251 0.6867  0.8645    32817.443
   2_xyz:  26.899 0.7908  0.9633    18486.267
   2_adp:  24.475 0.8172  0.9732    15980.991
   2_occ:  24.449 0.8175  0.9728    15938.961
   3_bss:  24.227 0.8196  0.9626    15673.907
   3_xyz:  18.804 0.8724  0.9984     9831.495
   3_adp:  17.355 0.8866  0.9999     8885.286
   3_occ:  17.323 0.8868  0.9997     8841.008
   4_bss:  17.205 0.8876  0.9772     8694.504
   4_xyz:  14.648 0.9092  0.9876     6727.759
   4_adp:  14.149 0.9137  0.9850     6466.165
   4_occ:  14.138 0.9137  0.9850     6452.031
   5_bss:  14.153 0.9136  0.9844     6484.928
   5_xyz:  13.954 0.9155  0.9841     6357.488
   5_adp:  13.853 0.9164  0.9809     6319.178
   5_occ:  13.846 0.9165  0.9809     6311.015
   5_bss:  13.845 0.9165  0.9825     6310.757
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.109   1.7194e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.109   1.7194e-01
   1_xyz:   1.344  0.010  0.089 15.166  0.005  4.105   9.6623e-02
   1_adp:   1.344  0.010  0.089 15.166  0.005  4.105   9.6623e-02
   1_occ:   1.344  0.010  0.089 15.166  0.005  4.105   9.6623e-02
   2_bss:   1.344  0.010  0.089 15.166  0.005  4.105   9.6623e-02
   2_xyz:   1.198  0.008  0.079 14.611  0.005  4.107   7.6690e-02
   2_adp:   1.198  0.008  0.079 14.611  0.005  4.107   7.6690e-02
   2_occ:   1.198  0.008  0.079 14.611  0.005  4.107   7.6690e-02
   3_bss:   1.198  0.008  0.079 14.611  0.005  4.107   7.6690e-02
   3_xyz:   0.948  0.006  0.069 14.348  0.003  4.110   5.6334e-02
   3_adp:   0.948  0.006  0.069 14.348  0.003  4.110   5.6334e-02
   3_occ:   0.948  0.006  0.069 14.348  0.003  4.110   5.6334e-02
   4_bss:   0.948  0.006  0.069 14.348  0.003  4.110   5.6334e-02
   4_xyz:   1.046  0.007  0.075 14.656  0.004  4.108   6.3000e-02
   4_adp:   1.046  0.007  0.075 14.656  0.004  4.108   6.3000e-02
   4_occ:   1.046  0.007  0.075 14.656  0.004  4.108   6.3000e-02
   5_bss:   1.046  0.007  0.075 14.656  0.004  4.108   6.3000e-02
   5_xyz:   0.856  0.005  0.064 14.179  0.003  4.109   4.6995e-02
   5_adp:   0.856  0.005  0.064 14.179  0.003  4.109   4.6995e-02
   5_occ:   0.856  0.005  0.064 14.179  0.003  4.109   4.6995e-02
   5_bss:   0.856  0.005  0.064 14.179  0.003  4.109   4.6995e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.803   2.3894e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.803   2.3894e-01
   1_xyz:   8.818  0.080  0.365 86.170  0.036  2.122   9.0435e-02
   1_adp:   8.818  0.080  0.365 86.170  0.036  2.122   9.0435e-02
   1_occ:   8.818  0.080  0.365 86.170  0.036  2.122   9.0435e-02
   2_bss:   8.818  0.080  0.365 86.170  0.036  2.122   9.0435e-02
   2_xyz:   7.313  0.044  0.228 82.631  0.041  2.194   8.0152e-02
   2_adp:   7.313  0.044  0.228 82.631  0.041  2.194   8.0152e-02
   2_occ:   7.313  0.044  0.228 82.631  0.041  2.194   8.0152e-02
   3_bss:   7.313  0.044  0.228 82.631  0.041  2.194   8.0152e-02
   3_xyz:   7.349  0.048  0.214 82.431  0.023  2.281   8.9332e-02
   3_adp:   7.349  0.048  0.214 82.431  0.023  2.281   8.9332e-02
   3_occ:   7.349  0.048  0.214 82.431  0.023  2.281   8.9332e-02
   4_bss:   7.349  0.048  0.214 82.431  0.023  2.281   8.9332e-02
   4_xyz:   6.992  0.042  0.245 85.191  0.037  2.296   4.9884e-02
   4_adp:   6.992  0.042  0.245 85.191  0.037  2.296   4.9884e-02
   4_occ:   6.992  0.042  0.245 85.191  0.037  2.296   4.9884e-02
   5_bss:   6.992  0.042  0.245 85.191  0.037  2.296   4.9884e-02
   5_xyz:   6.904  0.040  0.191 83.951  0.033  2.369   4.2185e-02
   5_adp:   6.904  0.040  0.191 83.951  0.033  2.369   4.2185e-02
   5_occ:   6.904  0.040  0.191 83.951  0.033  2.369   4.2185e-02
   5_bss:   6.904  0.040  0.191 83.951  0.033  2.369   4.2185e-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:  96.87   0.00  18.01  75.40   0.00  14.45  96.87   2.47  37.44
   1_occ:  96.87   0.00  18.01  75.40   0.00  14.45  96.87   2.47  37.44
   2_bss:  96.87   0.00  18.01  75.40   0.00  14.45  96.87   2.47  37.44
   2_xyz:  96.87   0.00  18.01  75.40   0.00  14.45  96.87   2.47  37.44
   2_adp:  95.18   0.00  17.48  79.64   0.00  13.44  95.18   4.67  39.49
   2_occ:  95.18   0.00  17.48  79.64   0.00  13.44  95.18   4.67  39.49
   3_bss:  95.18   0.00  17.48  79.64   0.00  13.44  95.18   4.67  39.49
   3_xyz:  95.18   0.00  17.48  79.64   0.00  13.44  95.18   4.67  39.49
   3_adp:  86.68   0.00  16.89  80.59   0.00  12.81  86.68   5.50  39.09
   3_occ:  86.68   0.00  16.89  80.59   0.00  12.81  86.68   5.50  39.09
   4_bss:  86.68   0.00  16.89  80.59   0.00  12.81  86.68   5.50  39.09
   4_xyz:  86.68   0.00  16.89  80.59   0.00  12.81  86.68   5.50  39.09
   4_adp:  87.55   0.47  16.85  87.55   0.47  12.65  86.25   5.00  39.72
   4_occ:  87.55   0.47  16.85  87.55   0.47  12.65  86.25   5.00  39.72
   5_bss:  87.55   0.47  16.85  87.55   0.47  12.65  86.25   5.00  39.72
   5_xyz:  87.55   0.47  16.85  87.55   0.47  12.65  86.25   5.00  39.72
   5_adp:  87.09   0.98  16.52  87.09   0.98  12.51  82.75   6.22  38.33
   5_occ:  87.09   0.98  16.52  87.09   0.98  12.51  82.75   6.22  38.33
   5_bss:  87.05   0.95  16.48  87.05   0.95  12.48  82.72   6.18  38.30
------------------------------------------------------------------------
 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:    1.658    0.014    0.297
   1_adp:    1.658    0.014    0.297
   1_occ:    1.658    0.014    0.297
   2_bss:    1.658    0.014    0.297
   2_xyz:    1.238    0.030    0.486
   2_adp:    1.238    0.030    0.486
   2_occ:    1.238    0.030    0.486
   3_bss:    1.238    0.030    0.486
   3_xyz:    1.295    0.046    0.588
   3_adp:    1.295    0.046    0.588
   3_occ:    1.295    0.046    0.588
   4_bss:    1.295    0.046    0.588
   4_xyz:    1.288    0.059    0.642
   4_adp:    1.288    0.059    0.642
   4_occ:    1.288    0.059    0.642
   5_bss:    1.288    0.059    0.642
   5_xyz:    1.373    0.013    0.647
   5_adp:    1.373    0.013    0.647
   5_occ:    1.373    0.013    0.647
   5_bss:    1.373    0.013    0.647
------------------------------------------------------------------------

CPU time actual refinement: 279.16


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_740/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_740/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_740/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_740/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_740/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 279.04 
  Macro-tasks:
    bulk solvent and scale       = 32.71  
    individual site refinement   = 114.86 
    weights calculation          = 24.42  
    collect and process          = 5.42   
    model show statistics        = 0.07   
    TOTAL for macro-tasks        = 177.48 
  Micro-tasks:
    mask                            = 2.00   
    f_calc                          = 88.92  
    alpha_beta                      = 6.82   
    target                          = 0.96   
    gradients_wrt_atomic_parameters = 97.19  
    fmodel                         = 5.54   
    r_factors                      = 0.15   
    phase_errors                   = 8.85   
    foms                           = 0.20   
    TOTAL for micro-tasks          = 210.63 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 3.971 micro seconds
Total CPU time: 4.84 minutes
from_scatterers_fft:    645 calls, 88.63 s
gradients_fft:          590 calls, 85.64 s

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

# Date 2008-01-16 Time 05:32:08 PST -0800 (1200490328.43 s)
Start R-work = 0.4130, R-free = 0.4119 (no bulk solvent and anisotropic scale)
Final R-work = 0.1377, R-free = 0.1769 (no bulk solvent and anisotropic scale)

Start R-work = 0.4007, R-free = 0.4014
Final R-work = 0.1140, R-free = 0.1569