# Date 2008-01-16 Time 06:12:46 PST -0800 (1200492766.92 s)
#phil __OFF__

Command line arguments: "../1055.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 4040
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1055

-------------------------------------------------------------------------------
  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: (71.3037, 47.3993, 88.5498, 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: 2.74, per 1000 atoms: 0.97


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 47.3993, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2591 2.02205
Completeness in resolution range: 0.96956
Completeness with d_max=infinity: 0.966547

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2591
                             d_min =   2.0220

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 47.3993, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2591 2.02205
Completeness in resolution range: 0.96956
Completeness with d_max=infinity: 0.966547

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2595 -  4.3264 [2127/2151]  1913   214  10.1%
  bin  2:  4.3264 -  3.4470 [2030/2050]  1828   202  10.0%
  bin  3:  3.4470 -  3.0151 [2015/2034]  1813   202  10.0%
  bin  4:  3.0151 -  2.7412 [1982/2012]  1784   198  10.0%
  bin  5:  2.7412 -  2.5456 [1992/2011]  1789   203  10.2%
  bin  6:  2.5456 -  2.3962 [1972/1997]  1777   195   9.9%
  bin  7:  2.3962 -  2.2766 [1948/1976]  1753   195  10.0%
  bin  8:  2.2766 -  2.1778 [1967/2003]  1775   192   9.8%
  bin  9:  2.1778 -  2.0941 [1932/1974]  1735   197  10.2%
  bin 10:  2.0941 -  2.0220 [1624/1996]  1463   161   9.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1055/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:
        1.81 -     2.42: 14
        2.42 -     3.04: 2146
        3.04 -     3.66: 4548
        3.66 -     4.28: 8804
        4.28 -     4.90: 12109
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.928 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.960 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  50 " - " O   HOH Z  95 "  1.998 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  95 " - " O   HOH Z  50 "  1.998 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 27616 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_1055/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1055/model_refine_001.geo

CPU time processing inputs: 7.78


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.30375 47.3993 88.54975 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: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4372   r_free= 0.4318   ksol= 0.00   Bsol= 0.00   scale= 0.892    |
|                                                                             |
| 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:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.242103                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2595 -  4.8252 0.99   1382  152 0.3407 0.3358       6.489      6.3985|
|  2:  4.8252 -  3.8502 0.99   1318  151 0.3600 0.3644      6.7455      6.8042|
|  3:  3.8502 -  3.3695 0.99   1299  142 0.4028 0.3433      6.6357      6.5567|
|  4:  3.3695 -  3.0641 0.99   1301  142 0.4163 0.4199      6.4793      6.4191|
|  5:  3.0641 -  2.8460 0.99   1268  145 0.4583 0.4260      6.3364      6.3445|
|  6:  2.8460 -  2.6792 0.99   1294  138 0.4562 0.4847      6.2412      6.1778|
|  7:  2.6792 -  2.5456 0.99   1265  149 0.4723 0.4783      6.2097      6.1786|
|  8:  2.5456 -  2.4353 0.98   1277  134 0.4925 0.4651      6.1658      6.1629|
|  9:  2.4353 -  2.3419 0.98   1258  142 0.4775 0.4915      6.0953      6.1413|
| 10:  2.3419 -  2.2613 1.00   1277  143 0.5054 0.4731      6.0997      6.0973|
| 11:  2.2613 -  2.1908 0.97   1238  138 0.5071 0.5428      6.0259      6.0792|
| 12:  2.1908 -  2.1284 0.98   1255  135 0.5003 0.5135      5.9748      6.0316|
| 13:  2.1284 -  2.0725 0.99   1253  139 0.5136 0.5006      5.8891      5.8267|
| 14:  2.0725 -  2.0220 0.74    945  109 0.4829 0.4987      5.8267      5.7768|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2595 -  4.8252  1382   152  0.76  28.96   0.83     0.78      52957.91|
|  2:  4.8252 -  3.8502  1318   151  0.77  28.85   0.91     0.84      78011.66|
|  3:  3.8502 -  3.3695  1299   142  0.69  36.57   0.90     0.81      82818.10|
|  4:  3.3695 -  3.0641  1301   142  0.61  43.33   0.91     0.73      77484.44|
|  5:  3.0641 -  2.8460  1268   145  0.51  50.83   0.90     0.66      64940.61|
|  6:  2.8460 -  2.6792  1294   138  0.47  54.34   0.89     0.60      61772.92|
|  7:  2.6792 -  2.5456  1265   149  0.44  56.47   0.90     0.59      57511.54|
|  8:  2.5456 -  2.4353  1277   134  0.43  57.45   0.89     0.58      53016.89|
|  9:  2.4353 -  2.3419  1258   142  0.44  57.18   0.91     0.60      48779.40|
| 10:  2.3419 -  2.2613  1277   143  0.41  59.13   0.93     0.57      44572.94|
| 11:  2.2613 -  2.1908  1238   138  0.38  61.15   0.90     0.55      44105.63|
| 12:  2.1908 -  2.1284  1255   135  0.39  61.11   0.91     0.55      40363.10|
| 13:  2.1284 -  2.0725  1253   139  0.38  61.33   0.89     0.57      34416.69|
| 14:  2.0725 -  2.0220   945   109  0.45  56.14   0.93     0.59      25970.58|
|alpha:            min =        0.55 max =            0.84 mean =         0.65|
|beta:             min =    25970.58 max =        82818.10 mean =     55492.77|
|figures of merit: min =        0.00 max =            1.00 mean =         0.51|
|phase err.(work): min =        0.00 max =           90.00 mean =        50.55|
|phase err.(test): min =        0.00 max =           89.83 mean =        50.51|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.233454              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.495   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.898441              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.742   (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 |  1.806 -  2.115:        5 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.115 -  2.424:        9 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.424 -  2.734:      172 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.734 -  3.043:     1974 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.043 -  3.353:     1808 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.353 -  3.662:     2740 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.662 -  3.972:     4537 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.972 -  4.281:     4267 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.281 -  4.591:     5509 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.591 -  4.900:     6600 |
|-----------------------------------------------------------------------------|
|-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 |        0.165 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.114    4.900  1.806 |       0.163 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.468)------------------------------------------|
|    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: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4372   r_free= 0.4318   ksol= 0.00   Bsol= 0.00   scale= 0.892    |
|                                                                             |
| 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:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.242103                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4282   r_free= 0.4249   ksol= 0.31   Bsol= 70.15   scale= 0.942   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.11,-0.63,5.03,-0.00,0.00,0.00); trace/3= 1.10                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.231974                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.354624              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.188   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.053246              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.380   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4282      final r-factor (work) = 0.3078          |
| start r-factor (free) = 0.4249      final r-factor (free) = 0.3314          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.9632 = 6.35 * 0.50 * 6.2313 + 1.00 * 0.1645                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.4129 = 6.35 * 0.50 * 6.0753 + 1.00 * 0.1098                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3078      final r-factor (work) = 0.2766          |
| start r-factor (free) = 0.3314      final r-factor (free) = 0.3372          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.4048 = 1.05 * 1.00 * 6.0753 + 1.00 * 0.0060                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.2462 = 1.05 * 1.00 * 5.9130 + 1.00 * 0.0183                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.468)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.12  18.78    None  None   None       |
|    all(noH): 2823   0      0.00    103.12  18.78    None  None   None       |
|    Sol.    : 438    0      0.74    103.12  42.90    None  None   None       |
|    Mac.    : 2385   0      0.00    89.35   14.35    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.313: 1054   |   5:    51.562 -  61.875:   67        |
|      1:    10.313 -  20.625:  897   |   6:    61.875 -  72.187:   54        |
|      2:    20.625 -  30.937:  374   |   7:    72.187 -  82.500:   34        |
|      3:    30.937 -  41.250:  207   |   8:    82.500 -  92.812:    8        |
|      4:    41.250 -  51.562:  122   |   9:    92.812 - 103.125:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2766 r_free = 0.3372             target_work(ml) = 5.920         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2763 r_free = 0.3372             target_work(ml) = 5.919         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2763   r_free= 0.3372   ksol= 0.31   Bsol= 70.15   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.11,-0.63,5.03,-0.00,0.00,0.00); trace/3= 1.10                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.919384                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2755   r_free= 0.3365   ksol= 0.33   Bsol= 82.81   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.24,-0.72,2.11,-0.00,0.00,0.00); trace/3= 0.05                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.43 A                  |
| x-ray target function (ml) for work reflections: 5.920455                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.583944              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 94.528   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.348459              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.365  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2755      final r-factor (work) = 0.2042          |
| start r-factor (free) = 0.3365      final r-factor (free) = 0.2602          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.6642 = 4.58 * 0.50 * 5.9139 + 1.00 * 0.1098                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.3894 = 4.58 * 0.50 * 5.8073 + 1.00 * 0.0791                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2042      final r-factor (work) = 0.1874          |
| start r-factor (free) = 0.2602      final r-factor (free) = 0.2356          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0419 = 0.35 * 1.00 * 5.8073 + 1.00 * 0.0183                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9712 = 0.35 * 1.00 * 5.6238 + 1.00 * 0.0115                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.468)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.13  17.50    None  None   None       |
|    all(noH): 2823   0      0.00    104.13  17.50    None  None   None       |
|    Sol.    : 438    0      2.10    104.13  42.65    None  None   None       |
|    Mac.    : 2385   0      0.00    87.81   12.88    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.413: 1214   |   5:    52.066 -  62.479:   89        |
|      1:    10.413 -  20.826:  921   |   6:    62.479 -  72.892:   46        |
|      2:    20.826 -  31.240:  255   |   7:    72.892 -  83.305:   18        |
|      3:    31.240 -  41.653:  157   |   8:    83.305 -  93.718:    5        |
|      4:    41.653 -  52.066:  115   |   9:    93.718 - 104.132:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1874 r_free = 0.2356             target_work(ml) = 5.582         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1873 r_free = 0.2355             target_work(ml) = 5.581         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1873   r_free= 0.2355   ksol= 0.33   Bsol= 82.81   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.24,-0.72,2.11,-0.00,0.00,0.00); trace/3= 0.05                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.581002                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1876   r_free= 0.2342   ksol= 0.34   Bsol= 85.47   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.24,-0.91,1.18,-0.00,0.00,0.00); trace/3= -0.32                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.579839                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.566685              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.502  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.893653              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 144.283  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1876      final r-factor (work) = 0.1446          |
| start r-factor (free) = 0.2342      final r-factor (free) = 0.1893          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 12.9227 = 4.57 * 0.50 * 5.6247 + 1.00 * 0.0796                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 12.5622 = 4.57 * 0.50 * 5.4664 + 1.00 * 0.0804                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1446      final r-factor (work) = 0.1339          |
| start r-factor (free) = 0.1893      final r-factor (free) = 0.1820          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8968 = 0.89 * 1.00 * 5.4664 + 1.00 * 0.0117                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7644 = 0.89 * 1.00 * 5.3170 + 1.00 * 0.0128                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.468)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    105.27  17.34    None  None   None       |
|    all(noH): 2823   0      0.00    105.27  17.34    None  None   None       |
|    Sol.    : 438    0      4.25    105.27  44.16    None  None   None       |
|    Mac.    : 2385   0      0.00    92.20   12.42    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.527: 1302   |   5:    52.635 -  63.162:  105        |
|      1:    10.527 -  21.054:  902   |   6:    63.162 -  73.689:   45        |
|      2:    21.054 -  31.581:  200   |   7:    73.689 -  84.216:   26        |
|      3:    31.581 -  42.108:  128   |   8:    84.216 -  94.743:    7        |
|      4:    42.108 -  52.635:  105   |   9:    94.743 - 105.270:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1339 r_free = 0.1820             target_work(ml) = 5.298         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1338 r_free = 0.1821             target_work(ml) = 5.298         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1338   r_free= 0.1821   ksol= 0.34   Bsol= 85.47   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.24,-0.91,1.18,-0.00,0.00,0.00); trace/3= -0.32                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.298021                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1340   r_free= 0.1823   ksol= 0.34   Bsol= 85.75   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.44,-1.13,0.59,-0.00,0.00,0.00); trace/3= -0.66                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.298423                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.250688              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 130.653  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.789490              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 130.639  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1340      final r-factor (work) = 0.1270          |
| start r-factor (free) = 0.1823      final r-factor (free) = 0.1741          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.0659 = 2.25 * 0.50 * 5.3188 + 1.00 * 0.0804                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.0048 = 2.25 * 0.50 * 5.2755 + 1.00 * 0.0681                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1270      final r-factor (work) = 0.1250          |
| start r-factor (free) = 0.1741      final r-factor (free) = 0.1739          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.7285 = 2.79 * 1.00 * 5.2755 + 1.00 * 0.0127                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.6427 = 2.79 * 1.00 * 5.2441 + 1.00 * 0.0144                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.468)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    119.52  17.36    None  None   None       |
|    all(noH): 2823   0      0.00    119.52  17.36    None  None   None       |
|    Sol.    : 438    0      0.00    119.52  45.21    None  None   None       |
|    Mac.    : 2385   0      0.00    100.73  12.25    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.952: 1571   |   5:    59.758 -  71.710:   80        |
|      1:    11.952 -  23.903:  726   |   6:    71.710 -  83.661:   30        |
|      2:    23.903 -  35.855:  164   |   7:    83.661 -  95.613:   19        |
|      3:    35.855 -  47.806:  127   |   8:    95.613 - 107.564:    5        |
|      4:    47.806 -  59.758:   98   |   9:   107.564 - 119.516:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1250 r_free = 0.1739             target_work(ml) = 5.241         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1250 r_free = 0.1739             target_work(ml) = 5.240         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1250   r_free= 0.1739   ksol= 0.34   Bsol= 85.75   scale= 0.985   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.44,-1.13,0.59,-0.00,0.00,0.00); trace/3= -0.66                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.240485                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1248   r_free= 0.1736   ksol= 0.33   Bsol= 79.62   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.01,-0.80,0.84,-0.00,0.00,0.00); trace/3= -0.32                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.240404                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.489188              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 148.358  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.172668              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 121.135  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1248      final r-factor (work) = 0.1171          |
| start r-factor (free) = 0.1736      final r-factor (free) = 0.1697          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.2193 = 3.49 * 0.50 * 5.2455 + 1.00 * 0.0681                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.1818 = 3.49 * 0.50 * 5.2130 + 1.00 * 0.0873                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1171      final r-factor (work) = 0.1161          |
| start r-factor (free) = 0.1697      final r-factor (free) = 0.1676          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.1273 = 1.17 * 1.00 * 5.2130 + 1.00 * 0.0142                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.1080 = 1.17 * 1.00 * 5.1971 + 1.00 * 0.0135                               |
|-----------------------------------------------------------------------------|
| number of iterations = 22      |    number of function evaluations = 23     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.468)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    121.84  16.88    None  None   None       |
|    all(noH): 2823   0      0.00    121.84  16.88    None  None   None       |
|    Sol.    : 438    0      0.43    121.84  43.75    None  None   None       |
|    Mac.    : 2385   0      0.00    101.58  11.94    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.184: 1649   |   5:    60.920 -  73.104:   63        |
|      1:    12.184 -  24.368:  669   |   6:    73.104 -  85.288:   28        |
|      2:    24.368 -  36.552:  168   |   7:    85.288 -  97.473:   15        |
|      3:    36.552 -  48.736:  127   |   8:    97.473 - 109.657:    7        |
|      4:    48.736 -  60.920:   96   |   9:   109.657 - 121.841:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1161 r_free = 0.1676             target_work(ml) = 5.191         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1160 r_free = 0.1676             target_work(ml) = 5.190         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1160   r_free= 0.1676   ksol= 0.33   Bsol= 79.62   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.01,-0.80,0.84,-0.00,0.00,0.00); trace/3= -0.32                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.190418                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2595 -  4.8252 0.99   1382  152 0.0976 0.1339      5.3942      5.5524|
|  2:  4.8252 -  3.8502 0.99   1318  151 0.0804 0.1105      5.4174      5.6458|
|  3:  3.8502 -  3.3695 0.99   1299  142 0.1053 0.1507       5.485       5.857|
|  4:  3.3695 -  3.0641 0.99   1301  142 0.1244 0.1724      5.4924      5.6621|
|  5:  3.0641 -  2.8460 0.99   1268  145 0.1449 0.1819      5.4097      5.6063|
|  6:  2.8460 -  2.6792 0.99   1294  138 0.1295 0.2230      5.2926      5.6022|
|  7:  2.6792 -  2.5456 0.99   1265  149 0.1360 0.1788      5.2375       5.411|
|  8:  2.5456 -  2.4353 0.98   1277  134 0.1259 0.1758       5.143      5.4197|
|  9:  2.4353 -  2.3419 0.98   1258  142 0.1209 0.1840      5.0757      5.3184|
| 10:  2.3419 -  2.2613 1.00   1277  143 0.1182 0.1831      5.0115      5.2719|
| 11:  2.2613 -  2.1908 0.97   1238  138 0.1201 0.1888       4.995      5.2685|
| 12:  2.1908 -  2.1284 0.98   1255  135 0.1211 0.1893      4.9566      5.3256|
| 13:  2.1284 -  2.0725 0.99   1253  139 0.1198 0.1892      4.8571      5.0987|
| 14:  2.0725 -  2.0220 0.74    945  109 0.1099 0.1770      4.7251      4.9918|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2595 -  4.8252  1382   152  0.94   9.60   0.96     0.93       7895.01|
|  2:  4.8252 -  3.8502  1318   151  0.95   8.19   1.00     0.98       9320.17|
|  3:  3.8502 -  3.3695  1299   142  0.93  11.27   1.02     1.02      10660.02|
|  4:  3.3695 -  3.0641  1301   142  0.91  14.48   1.00     0.98      11332.43|
|  5:  3.0641 -  2.8460  1268   145  0.89  17.13   1.00     0.97       9790.00|
|  6:  2.8460 -  2.6792  1294   138  0.88  17.91   0.98     0.95       8648.04|
|  7:  2.6792 -  2.5456  1265   149  0.89  17.46   0.99     0.95       7381.53|
|  8:  2.5456 -  2.4353  1277   134  0.90  16.40   0.98     0.95       6121.16|
|  9:  2.4353 -  2.3419  1258   142  0.90  16.14   0.99     0.95       5514.03|
| 10:  2.3419 -  2.2613  1277   143  0.90  16.45   0.98     0.94       4887.71|
| 11:  2.2613 -  2.1908  1238   138  0.89  17.41   0.98     0.93       4904.45|
| 12:  2.1908 -  2.1284  1255   135  0.90  17.03   0.99     0.98       4698.96|
| 13:  2.1284 -  2.0725  1253   139  0.89  17.37   0.97     0.94       3861.11|
| 14:  2.0725 -  2.0220   945   109  0.91  15.03   0.95     0.91       2869.75|
|alpha:            min =        0.91 max =            1.02 mean =         0.96|
|beta:             min =     2869.75 max =        11332.43 mean =      7103.88|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.91 mean =        15.07|
|phase err.(test): min =        0.00 max =           89.95 mean =        14.44|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1160   r_free= 0.1675   ksol= 0.32   Bsol= 75.21   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.89,-0.71,0.85,-0.00,0.00,0.00); trace/3= -0.25                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.190298                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.02 - 15.26 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1160   r_free= 0.1675   ksol= 0.32   Bsol= 75.21   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.89,-0.71,0.85,-0.00,0.00,0.00); trace/3= -0.25                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.190298                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2595 -  4.8252 0.99   1382  152 0.0973 0.1335      5.3909      5.5509|
|  2:  4.8252 -  3.8502 0.99   1318  151 0.0803 0.1105      5.4164      5.6442|
|  3:  3.8502 -  3.3695 0.99   1299  142 0.1052 0.1508      5.4846      5.8581|
|  4:  3.3695 -  3.0641 0.99   1301  142 0.1246 0.1724      5.4934      5.6624|
|  5:  3.0641 -  2.8460 0.99   1268  145 0.1449 0.1818      5.4104       5.607|
|  6:  2.8460 -  2.6792 0.99   1294  138 0.1295 0.2234      5.2933      5.6033|
|  7:  2.6792 -  2.5456 0.99   1265  149 0.1361 0.1789      5.2382      5.4116|
|  8:  2.5456 -  2.4353 0.98   1277  134 0.1259 0.1757      5.1434      5.4198|
|  9:  2.4353 -  2.3419 0.98   1258  142 0.1209 0.1840      5.0756      5.3187|
| 10:  2.3419 -  2.2613 1.00   1277  143 0.1183 0.1830      5.0115      5.2718|
| 11:  2.2613 -  2.1908 0.97   1238  138 0.1202 0.1885      4.9947      5.2677|
| 12:  2.1908 -  2.1284 0.98   1255  135 0.1210 0.1890      4.9563      5.3248|
| 13:  2.1284 -  2.0725 0.99   1253  139 0.1198 0.1896      4.8572      5.0995|
| 14:  2.0725 -  2.0220 0.74    945  109 0.1099 0.1772      4.7256      4.9923|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2595 -  4.8252  1382   152  0.94   9.59   0.96     0.93       7864.07|
|  2:  4.8252 -  3.8502  1318   151  0.95   8.18   1.00     0.98       9299.64|
|  3:  3.8502 -  3.3695  1299   142  0.93  11.26   1.02     1.02      10649.83|
|  4:  3.3695 -  3.0641  1301   142  0.91  14.49   1.00     0.98      11345.01|
|  5:  3.0641 -  2.8460  1268   145  0.89  17.14   1.00     0.97       9807.62|
|  6:  2.8460 -  2.6792  1294   138  0.88  17.93   0.98     0.96       8661.17|
|  7:  2.6792 -  2.5456  1265   149  0.89  17.48   0.99     0.96       7392.50|
|  8:  2.5456 -  2.4353  1277   134  0.90  16.41   0.98     0.96       6125.76|
|  9:  2.4353 -  2.3419  1258   142  0.90  16.14   1.00     0.95       5518.06|
| 10:  2.3419 -  2.2613  1277   143  0.90  16.45   0.99     0.94       4883.41|
| 11:  2.2613 -  2.1908  1238   138  0.89  17.40   0.98     0.94       4897.91|
| 12:  2.1908 -  2.1284  1255   135  0.90  17.02   1.00     0.99       4695.05|
| 13:  2.1284 -  2.0725  1253   139  0.89  17.37   0.97     0.95       3862.05|
| 14:  2.0725 -  2.0220   945   109  0.91  15.04   0.95     0.92       2872.89|
|alpha:            min =        0.92 max =            1.02 mean =         0.96|
|beta:             min =     2872.89 max =        11345.01 mean =      7102.92|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.93 mean =        15.07|
|phase err.(test): min =        0.00 max =           89.95 mean =        14.45|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.468)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    121.84  16.88    None  None   None       |
|    all(noH): 2823   0      0.00    121.84  16.88    None  None   None       |
|    Sol.    : 438    0      0.43    121.84  43.75    None  None   None       |
|    Mac.    : 2385   0      0.00    101.59  11.95    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -  12.187: 1649   |   5:    60.923 -  73.107:   63        |
|      1:    12.187 -  24.371:  669   |   6:    73.107 -  85.291:   28        |
|      2:    24.371 -  36.555:  168   |   7:    85.291 -  97.475:   15        |
|      3:    36.555 -  48.739:  127   |   8:    97.475 - 109.660:    7        |
|      4:    48.739 -  60.923:   96   |   9:   109.660 - 121.844:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 320         
Filter by distance & map next to the model:
   mapped sites are within: 0.513 - 4.867
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 314 from: 320
   mapped sites are within: 0.758 - 4.867

peak=    5.545 closest distance to " CB  GLN A 223 " =    1.502
peak=    4.935 closest distance to " CB  ARG A 190 " =    1.550
peak=    4.926 closest distance to " O   HOH Z 369 " =    2.094
peak=    4.850 closest distance to " CZ  PHE A 218 " =    1.119
peak=    4.727 closest distance to " O   HOH Z 113 " =    2.032
peak=    4.675 closest distance to " O   HOH Z 232 " =    2.271
peak=    4.619 closest distance to " CB  GLN A 183 " =    1.296
peak=    4.599 closest distance to " CG  PRO A  54 " =    1.336
peak=    4.574 closest distance to " NE2 GLN A  11 " =    1.036
peak=    4.372 closest distance to " CB  GLU A 277 " =    3.851
peak=    4.341 closest distance to " CB  SER A  63 " =    1.195
peak=    4.340 closest distance to " CZ3 TRP A 266 " =    1.134
peak=    4.301 closest distance to " O   HOH Z  49 " =    1.049
peak=    4.274 closest distance to " O   HOH Z 427 " =    3.211
peak=    4.246 closest distance to " CG  PRO A 198 " =    1.254
peak=    4.238 closest distance to " CB  ASP A 124 " =    0.833
peak=    4.195 closest distance to " CG  PRO A 213 " =    1.164
peak=    4.194 closest distance to " O   HOH Z 265 " =    2.081
peak=    4.191 closest distance to " O   HOH Z 368 " =    2.261
peak=    4.189 closest distance to " CA  ALA A 160 " =    0.992
peak=    4.183 closest distance to " CB  VAL A 202 " =    1.602
peak=    4.183 closest distance to " CE  LYS A  76 " =    0.861
peak=    4.181 closest distance to " CA  TYR A  30 " =    1.053
peak=    4.176 closest distance to " CD  ARG A 269 " =    0.907
peak=    4.172 closest distance to " O   HOH Z 412 " =    3.867
peak=    4.166 closest distance to " O   HOH Z 298 " =    2.078
peak=    4.149 closest distance to " O   HOH Z  19 " =    2.407
peak=    4.132 closest distance to " CB  ARG A 275 " =    0.988
peak=    4.122 closest distance to " O   HOH Z 188 " =    2.820
peak=    4.118 closest distance to " O   HOH Z 126 " =    1.602
peak=    4.084 closest distance to " CD  ARG A 159 " =    0.796
peak=    4.081 closest distance to " CB  ARG A  79 " =    1.440
peak=    4.065 closest distance to " O   HOH Z 142 " =    1.684
peak=    4.052 closest distance to " CA  ALA A  51 " =    0.935
peak=    4.047 closest distance to " O   HOH Z 234 " =    3.820
peak=    4.044 closest distance to " CD2 TRP A 179 " =    1.286
peak=    4.034 closest distance to " CD  LYS A 166 " =    1.360
peak=    4.031 closest distance to " CA  ARG A 195 " =    1.228
peak=    4.004 closest distance to " O   PRO A 198 " =    1.553
peak=    3.996 closest distance to " O  BHOH Z 338 " =    2.284
peak=    3.995 closest distance to " CB  LEU A 228 " =    1.127
peak=    3.994 closest distance to " NH1AARG A 145 " =    1.382
peak=    3.984 closest distance to " O   HOH Z 133 " =    2.937
peak=    3.982 closest distance to " O   HOH Z 406 " =    1.678
peak=    3.971 closest distance to " ND2 ASN A 187 " =    1.430
peak=    3.957 closest distance to " CB  VAL A 265 " =    1.311
peak=    3.948 closest distance to " CB  TYR A 169 " =    0.818
peak=    3.931 closest distance to " O   HOH Z 287 " =    1.995
peak=    3.910 closest distance to " O   HOH Z 359 " =    1.689
peak=    3.903 closest distance to " CB  TRP A 266 " =    1.089
peak=    3.899 closest distance to " CA  ARG A  36 " =    1.198
peak=    3.898 closest distance to " O   HOH Z 180 " =    2.134
peak=    3.897 closest distance to " CA  MET A 105 " =    1.072
peak=    3.893 closest distance to " CB  ASP A 140 " =    1.024
peak=    3.887 closest distance to " O   HOH Z 425 " =    1.344
peak=    3.885 closest distance to " CB  GLU A 128 " =    1.026
peak=    3.881 closest distance to " CG2 THR A 221 " =    1.027
peak=    3.868 closest distance to " O   TYR A 116 " =    1.307
peak=    3.859 closest distance to " CD1 LEU A 300 " =    1.167
peak=    3.834 closest distance to " O   HOH Z  59 " =    2.343
peak=    3.827 closest distance to " O   HOH Z 158 " =    3.027
peak=    3.825 closest distance to " O   SER A  87 " =    2.250
peak=    3.824 closest distance to " CB  ASN A 148 " =    1.464
peak=    3.819 closest distance to " O   HOH Z  21 " =    1.853
peak=    3.816 closest distance to " CG  ARG A 138 " =    1.259
peak=    3.792 closest distance to " O   ASN A  74 " =    1.561
peak=    3.786 closest distance to " O   HOH Z 290 " =    1.049
peak=    3.785 closest distance to " CZ  PHE A  38 " =    1.253
peak=    3.772 closest distance to " O   HOH Z 214 " =    2.464
peak=    3.765 closest distance to " CA  VAL A 125 " =    1.240
peak=    3.757 closest distance to " O   HOH Z  63 " =    1.860
peak=    3.755 closest distance to " O   HOH Z 361 " =    3.710
peak=    3.751 closest distance to " CB  GLU A 152 " =    1.179
peak=    3.750 closest distance to " O   HOH Z   9 " =    2.177
peak=    3.747 closest distance to " CB  PRO A  54 " =    0.948
peak=    3.731 closest distance to " CA  ALA A 295 " =    1.120
peak=    3.715 closest distance to " O   HOH Z 353 " =    2.687
peak=    3.712 closest distance to " O   HOH Z  80 " =    1.787
peak=    3.710 closest distance to " CD1 LEU A  96 " =    0.811
peak=    3.707 closest distance to " O   HOH Z 126 " =    2.093
peak=    3.706 closest distance to " CA  ALA A 158 " =    1.228
peak=    3.677 closest distance to " CB  PRO A  90 " =    1.221
peak=    3.672 closest distance to " O   HOH Z  90 " =    2.359
peak=    3.671 closest distance to " O   HOH Z 192 " =    1.932
peak=    3.667 closest distance to " O   MET A 105 " =    1.895
peak=    3.664 closest distance to " O   HOH Z 285 " =    2.213
peak=    3.663 closest distance to " CA  ALA A 154 " =    1.043
peak=    3.662 closest distance to " CB  GLN A  89 " =    1.261
peak=    3.656 closest distance to " CB  LEU A  83 " =    0.781
peak=    3.650 closest distance to " NZ  LYS A 117 " =    2.982
peak=    3.648 closest distance to " O   HOH Z  78 " =    1.554
peak=    3.647 closest distance to " O   HOH Z 383 " =    2.075
peak=    3.646 closest distance to " CG2AVAL A 121 " =    2.328
peak=    3.640 closest distance to " O   HOH Z 346 " =    1.565
peak=    3.633 closest distance to " CD  ARG A  66 " =    2.402
peak=    3.632 closest distance to " CA  GLU A  46 " =    0.823
peak=    3.630 closest distance to " CG  PRO A 243 " =    1.050
peak=    3.628 closest distance to " CG  MET A 185 " =    1.259
peak=    3.614 closest distance to " CB  ASN A 142 " =    1.024
peak=    3.614 closest distance to " O   HOH Z 403 " =    1.504
peak=    3.610 closest distance to " O   HOH Z 148 " =    3.430
peak=    3.609 closest distance to " O   HOH Z 392 " =    2.745
peak=    3.605 closest distance to " O   HOH Z 207 " =    1.126
peak=    3.596 closest distance to " O   HOH Z 271 " =    2.623
peak=    3.595 closest distance to " O   HOH Z 272 " =    1.912
peak=    3.580 closest distance to " CD2 LEU A 255 " =    1.754
peak=    3.578 closest distance to " O   HOH Z 258 " =    1.878
peak=    3.575 closest distance to " NE2 GLN A  77 " =    3.532
peak=    3.573 closest distance to " CB  GLU A  46 " =    0.969
peak=    3.571 closest distance to " O   HOH Z 172 " =    3.933
peak=    3.570 closest distance to " O   THR A 182 " =    1.457
peak=    3.567 closest distance to " O   HOH Z 316 " =    3.124
peak=    3.550 closest distance to " CB  ASN A  39 " =    0.953
peak=    3.549 closest distance to " CG  GLU A  37 " =    0.980
peak=    3.548 closest distance to " O   HOH Z 422 " =    2.667
peak=    3.547 closest distance to " O   ALA A 158 " =    1.222
peak=    3.534 closest distance to " CB  ALA A  43 " =    0.862
peak=    3.533 closest distance to " CG  LEU A 167 " =    1.210
peak=    3.533 closest distance to " O   HOH Z 193 " =    1.799
peak=    3.527 closest distance to " CB  ARG A 138 " =    1.015
peak=    3.523 closest distance to " NE  ARG A  79 " =    1.128
peak=    3.506 closest distance to " OD1 ASN A  69 " =    2.548
peak=    3.505 closest distance to " CA  GLY A 241 " =    0.885
peak=    3.503 closest distance to " CB  ALA A   9 " =    1.676
peak=    3.502 closest distance to " O   HOH Z 248 " =    1.606
peak=    3.500 closest distance to " OD1 ASN A 217 " =    1.515
peak=    3.497 closest distance to " O   HOH Z 213 " =    2.056
peak=    3.497 closest distance to " CA  ARG A 139 " =    1.190
peak=    3.483 closest distance to " O   HOH Z 176 " =    1.502
peak=    3.482 closest distance to " O   HOH Z 361 " =    3.882
peak=    3.471 closest distance to " CG2 VAL A 257 " =    0.758
peak=    3.462 closest distance to " O   HOH Z 130 " =    2.249
peak=    3.461 closest distance to " O   HOH Z 357 " =    2.694
peak=    3.460 closest distance to " O   HOH Z 303 " =    2.235
peak=    3.459 closest distance to " CG2 ILE A 234 " =    0.957
peak=    3.451 closest distance to " CA  GLU A 152 " =    0.893
peak=    3.449 closest distance to " CB  SER A 141 " =    1.112
peak=    3.446 closest distance to " CA  ASN A 127 " =    1.167
peak=    3.444 closest distance to " CG AARG A 275 " =    1.165
peak=    3.441 closest distance to " CB  SER A   3 " =    1.608
peak=    3.438 closest distance to " OE2 GLU A  53 " =    2.026
peak=    3.436 closest distance to " N   ASN A 127 " =    1.341
peak=    3.436 closest distance to " O   HOH Z   1 " =    2.312
peak=    3.435 closest distance to " O   HOH Z 214 " =    1.319
peak=    3.431 closest distance to " O   THR A 220 " =    1.196
peak=    3.430 closest distance to " O   HOH Z  10 " =    1.776
peak=    3.423 closest distance to " CB  LEU A  96 " =    1.368
peak=    3.417 closest distance to " NH2AARG A 275 " =    3.416
peak=    3.416 closest distance to " O   THR A 251 " =    1.128
peak=    3.413 closest distance to " CA  ALA A 100 " =    0.963
peak=    3.412 closest distance to " O   HOH Z 417 " =    3.271
peak=    3.403 closest distance to " O   HOH Z 211 " =    1.148
peak=    3.400 closest distance to " O   HOH Z 174 " =    2.485
peak=    3.400 closest distance to " N   ASN A  39 " =    1.384
peak=    3.399 closest distance to " ND2 ASN A 249 " =    0.799
peak=    3.399 closest distance to " CB  GLN A  88 " =    1.190
peak=    3.399 closest distance to " CB  TYR A 116 " =    0.888
peak=    3.396 closest distance to " O   HOH Z 116 " =    3.353
peak=    3.394 closest distance to " O   ALA A 165 " =    1.465
peak=    3.393 closest distance to " O   HOH Z  88 " =    3.943
peak=    3.386 closest distance to " O   HOH Z 294 " =    1.526
peak=    3.385 closest distance to " CA  TYR A  30 " =    1.066
peak=    3.383 closest distance to " CB  ASN A 215 " =    1.176
peak=    3.383 closest distance to " CB  ALA A 248 " =    1.035
peak=    3.381 closest distance to " O   ASP A 191 " =    1.517
peak=    3.376 closest distance to " CD  GLU A 152 " =    0.827
peak=    3.376 closest distance to " OG  SER A  22 " =    2.848
peak=    3.375 closest distance to " CB  PRO A  54 " =    1.381
peak=    3.374 closest distance to " O   HOH Z 423 " =    1.873
peak=    3.372 closest distance to " CB  LYS A 117 " =    1.127
peak=    3.371 closest distance to " NH2 ARG A 156 " =    1.173
peak=    3.369 closest distance to " O   HOH Z 371 " =    3.189
peak=    3.368 closest distance to " O   HOH Z  40 " =    1.866
peak=    3.365 closest distance to " CA  MET A  40 " =    1.182
peak=    3.364 closest distance to " O   HOH Z 280 " =    2.952
peak=    3.362 closest distance to " O   HOH Z  88 " =    1.785
peak=    3.362 closest distance to " CD ALYS A 290 " =    0.989
peak=    3.361 closest distance to " CB  SER A  62 " =    0.770
peak=    3.358 closest distance to " CG2 ILE A 120 " =    1.002
peak=    3.352 closest distance to " O   HOH Z 299 " =    4.528
peak=    3.352 closest distance to " CB  TRP A 179 " =    1.481
peak=    3.350 closest distance to " O   HOH Z 203 " =    1.744
peak=    3.349 closest distance to " O   HOH Z 313 " =    1.515
peak=    3.348 closest distance to " O   HOH Z 313 " =    1.834
peak=    3.346 closest distance to " CG  PHE A 204 " =    0.818
peak=    3.345 closest distance to " O   ASP A 124 " =    1.274
peak=    3.336 closest distance to " OG BSER A 134 " =    2.876
peak=    3.334 closest distance to " CB  ALA A 104 " =    0.798
peak=    3.334 closest distance to " OG  SER A 135 " =    1.224
peak=    3.333 closest distance to " OG  SER A 245 " =    1.803
peak=    3.333 closest distance to " NE2 HIS A 207 " =    1.180
peak=    3.332 closest distance to " CA  THR A 264 " =    0.863
peak=    3.332 closest distance to " O   HOH Z 193 " =    2.237
peak=    3.331 closest distance to " O   HOH Z 285 " =    2.092
peak=    3.330 closest distance to " CB  MET A  40 " =    0.810
peak=    3.329 closest distance to " O   HOH Z 147 " =    1.814
peak=    3.329 closest distance to " CA  TYR A 116 " =    1.373
peak=    3.326 closest distance to " CB  ASN A 285 " =    0.973
peak=    3.324 closest distance to " CB  ALA A 299 " =    0.767
peak=    3.319 closest distance to " CB  SER A 212 " =    1.134
peak=    3.318 closest distance to " CG  MET A 185 " =    1.119
peak=    3.315 closest distance to " CA  ILE A 106 " =    0.877
peak=    3.314 closest distance to " CA  ASP A 191 " =    0.953
peak=    3.314 closest distance to " O   HOH Z 199 " =    1.573
peak=    3.311 closest distance to " O   HOH Z 403 " =    1.665
peak=    3.309 closest distance to " OG BSER A 164 " =    2.372
peak=    3.308 closest distance to " OE1 GLN A  11 " =    2.091
peak=    3.304 closest distance to " CA  ARG A 102 " =    1.171
peak=    3.304 closest distance to " NZ  LYS A  48 " =    1.375
peak=    3.303 closest distance to " CA  GLY A 211 " =    1.364
peak=    3.301 closest distance to " O   PRO A 213 " =    1.484
peak=    3.293 closest distance to " O   HOH Z 183 " =    1.398
peak=    3.293 closest distance to " OH  TYR A 116 " =    1.144
peak=    3.292 closest distance to " O   HOH Z 325 " =    2.289
peak=    3.292 closest distance to " CA  ASP A 140 " =    1.783
peak=    3.290 closest distance to " CG BARG A 275 " =    1.370
peak=    3.288 closest distance to " N   SER A 271 " =    1.010
peak=    3.284 closest distance to " O   HOH Z 391 " =    2.982
peak=    3.280 closest distance to " CB  GLU A  37 " =    0.994
peak=    3.278 closest distance to " O   HOH Z 171 " =    3.921
peak=    3.273 closest distance to " CB  THR A  31 " =    1.679
peak=    3.271 closest distance to " CB  ASP A 298 " =    1.188
peak=    3.268 closest distance to " CG2AVAL A  72 " =    1.937
peak=    3.265 closest distance to " O   HOH Z 305 " =    3.566
peak=    3.264 closest distance to " CB  ALA A   1 " =    4.867
peak=    3.263 closest distance to " CG1 ILE A  20 " =    1.343
peak=    3.261 closest distance to " CD2 LEU A 297 " =    0.949
peak=    3.259 closest distance to " O   HOH Z 394 " =    3.924
peak=    3.255 closest distance to " CB  TRP A 150 " =    1.404
peak=    3.254 closest distance to " O   HOH Z 273 " =    1.026
peak=    3.251 closest distance to " CG1 ILE A  33 " =    1.187
peak=    3.248 closest distance to " CG1 VAL A 153 " =    1.015
peak=    3.248 closest distance to " O   HOH Z 125 " =    3.800
peak=    3.247 closest distance to " O   HOH Z  97 " =    1.926
peak=    3.247 closest distance to " O   HOH Z 248 " =    1.716
peak=    3.247 closest distance to " CA  ALA A 291 " =    0.804
peak=    3.246 closest distance to " OG  SER A  28 " =    1.718
peak=    3.245 closest distance to " O   HOH Z 227 " =    1.754
peak=    3.243 closest distance to " CA  ASP A 162 " =    1.066
peak=    3.240 closest distance to " ND1 HIS A  81 " =    1.712
peak=    3.240 closest distance to " O   HOH Z  62 " =    2.298
peak=    3.240 closest distance to " O   HOH Z 167 " =    1.698
peak=    3.239 closest distance to " OD2 ASP A  50 " =    3.021
peak=    3.238 closest distance to " N   ARG A 156 " =    1.430
peak=    3.234 closest distance to " CA  THR A 221 " =    0.987
peak=    3.232 closest distance to " CG2 VAL A 197 " =    1.188
peak=    3.230 closest distance to " O   HOH Z 166 " =    3.766
peak=    3.225 closest distance to " CB  ASN A 187 " =    1.093
peak=    3.225 closest distance to " NE2 GLN A  58 " =    4.463
peak=    3.225 closest distance to " N   PHE A 130 " =    1.321
peak=    3.223 closest distance to " N   CYS A 260 " =    0.850
peak=    3.220 closest distance to " CA  PHE A  59 " =    1.040
peak=    3.215 closest distance to " CG2 THR A  29 " =    1.380
peak=    3.213 closest distance to " CA  ASP A 124 " =    0.765
peak=    3.212 closest distance to " ND2 ASN A 249 " =    1.992
peak=    3.208 closest distance to " CH2 TRP A  70 " =    0.915
peak=    3.208 closest distance to " O   HOH Z 366 " =    2.737
peak=    3.207 closest distance to " O   HOH Z  43 " =    1.901
peak=    3.205 closest distance to " CA  SER A  87 " =    0.990
peak=    3.203 closest distance to " O   HOH Z 380 " =    1.928
peak=    3.199 closest distance to " O   HOH Z 261 " =    1.607
peak=    3.195 closest distance to " CA  ARG A 156 " =    1.163
peak=    3.191 closest distance to " CG1AVAL A 121 " =    0.792
peak=    3.187 closest distance to " O   HOH Z 116 " =    1.819
peak=    3.185 closest distance to " O   HOH Z  28 " =    1.864
peak=    3.185 closest distance to " O   HOH Z 251 " =    1.674
peak=    3.183 closest distance to " CE1 PHE A 218 " =    1.237
peak=    3.181 closest distance to " O   HOH Z 106 " =    4.177
peak=    3.180 closest distance to " O   ASN A 209 " =    1.358
peak=    3.179 closest distance to " N   TYR A 247 " =    1.165
peak=    3.175 closest distance to " O   HOH Z  61 " =    1.644
peak=    3.173 closest distance to " CB  ALA A 291 " =    1.080
peak=    3.173 closest distance to " OD2 ASP A 200 " =    1.247
peak=    3.172 closest distance to " CD  ARG A  66 " =    2.287
peak=    3.168 closest distance to " O   HOH Z 185 " =    1.911
peak=    3.167 closest distance to " O   HOH Z 298 " =    2.567
peak=    3.166 closest distance to " CG1 ILE A  49 " =    1.546
peak=    3.166 closest distance to " CA  ALA A 233 " =    1.567
peak=    3.164 closest distance to " CG  GLN A  11 " =    1.643
peak=    3.163 closest distance to " CE1 HIS A 115 " =    0.961
peak=    3.162 closest distance to " O   HOH Z 134 " =    2.969
peak=    3.155 closest distance to " CA  ALA A 129 " =    1.208
peak=    3.155 closest distance to " O   HOH Z 145 " =    1.215
peak=    3.150 closest distance to " CA  GLN A  94 " =    0.760
peak=    3.144 closest distance to " CB  MET A 113 " =    1.861
peak=    3.143 closest distance to " CA  MET A 105 " =    1.550
peak=    3.137 closest distance to " CB  PRO A 243 " =    1.572
peak=    3.130 closest distance to " O   HOH Z 402 " =    1.370
peak=    3.130 closest distance to " O   HOH Z 393 " =    3.094
peak=    3.120 closest distance to " O   HOH Z 109 " =    2.977
peak=    3.117 closest distance to " CD  ARG A 195 " =    3.507
peak=    3.115 closest distance to " CG2 ILE A 151 " =    0.999
peak=    3.115 closest distance to " CD1 ILE A  33 " =    1.742
peak=    3.115 closest distance to " CB  MET A  47 " =    0.922
peak=    3.114 closest distance to " CA  LEU A  83 " =    1.449
peak=    3.113 closest distance to " NH2BARG A 145 " =    2.260
peak=    3.110 closest distance to " O   HOH Z  76 " =    1.156
peak=    3.105 closest distance to " CD1 ILE A 199 " =    0.931
peak=    3.103 closest distance to " O   HOH Z 261 " =    1.835
peak=    3.102 closest distance to " CB  ALA A 100 " =    1.280
peak=    3.101 closest distance to " N   ALA A 158 " =    1.544
peak=    3.100 closest distance to " O   HOH Z 409 " =    2.945
peak=    3.099 closest distance to " CA  SER A  32 " =    1.674
peak=    3.089 closest distance to " CB  GLN A 240 " =    1.610
peak=    3.089 closest distance to " O   ASN A 284 " =    1.693
peak=    3.084 closest distance to " CA  SER A  95 " =    0.981
peak=    3.078 closest distance to " OE2 GLU A  53 " =    1.500
peak=    3.072 closest distance to " CA  ASP A 191 " =    1.207
peak=    3.066 closest distance to " CB  ARG A 156 " =    1.087
peak=    3.064 closest distance to " CB  ALA A 248 " =    1.453
peak=    3.058 closest distance to " O   HOH Z 365 " =    2.886
peak=    3.045 closest distance to " CG2 ILE A  20 " =    1.327
peak=    3.032 closest distance to " O   HOH Z  88 " =    3.440
peak=    3.003 closest distance to " O   ASP A 124 " =    1.796

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 232         
Filter by distance & map next to the model:
   mapped sites are within: 0.877 - 5.927
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 232 from: 232
   mapped sites are within: 0.877 - 5.927

peak=   -4.804 closest distance to " CB  PRO A 243 " =    2.701
peak=   -4.512 closest distance to " CG1 VAL A 250 " =    2.724
peak=   -4.486 closest distance to " CD  ARG A 156 " =    2.192
peak=   -4.477 closest distance to " O   HOH Z  73 " =    2.534
peak=   -4.470 closest distance to " CD  GLN A  58 " =    0.924
peak=   -4.437 closest distance to " CD  ARG A  14 " =    3.474
peak=   -4.387 closest distance to " CG1 VAL A 112 " =    2.585
peak=   -4.247 closest distance to " N   ALA A  43 " =    2.698
peak=   -4.151 closest distance to " CD2 TYR A 293 " =    1.912
peak=   -4.151 closest distance to " O   VAL A  67 " =    2.756
peak=   -4.143 closest distance to " O   PRO A 198 " =    1.353
peak=   -4.125 closest distance to " O   HOH Z 377 " =    1.960
peak=   -4.122 closest distance to " O   HOH Z 211 " =    0.963
peak=   -4.117 closest distance to " O   HOH Z 267 " =    5.697
peak=   -4.104 closest distance to " OE1 GLN A 223 " =    2.133
peak=   -4.091 closest distance to " O   HOH Z  10 " =    1.563
peak=   -4.079 closest distance to " CE2 PHE A  61 " =    2.657
peak=   -4.014 closest distance to " O   HOH Z 196 " =    2.255
peak=   -3.990 closest distance to " CD1 PHE A 130 " =    2.441
peak=   -3.969 closest distance to " CG2 ILE A  49 " =    2.794
peak=   -3.955 closest distance to " O   HOH Z 394 " =    1.640
peak=   -3.954 closest distance to " CZ3 TRP A 179 " =    1.153
peak=   -3.912 closest distance to " C   HIS A 108 " =    1.136
peak=   -3.893 closest distance to " CD1 ILE A 151 " =    2.497
peak=   -3.888 closest distance to " O   HOH Z 128 " =    2.706
peak=   -3.885 closest distance to " OD1 ASN A 148 " =    1.444
peak=   -3.857 closest distance to " CA  GLY A 241 " =    3.306
peak=   -3.853 closest distance to " O   HOH Z 166 " =    1.770
peak=   -3.848 closest distance to " O   HOH Z  38 " =    1.387
peak=   -3.837 closest distance to " O   ILE A 109 " =    2.640
peak=   -3.827 closest distance to " CA  ASP A 298 " =    1.104
peak=   -3.821 closest distance to " CE2 TYR A  30 " =    2.744
peak=   -3.817 closest distance to " CD  GLN A 223 " =    1.417
peak=   -3.809 closest distance to " O   HOH Z 193 " =    1.445
peak=   -3.787 closest distance to " O   HOH Z 216 " =    0.880
peak=   -3.781 closest distance to " CA  VAL A  67 " =    3.038
peak=   -3.777 closest distance to " CG  MET A 105 " =    0.989
peak=   -3.761 closest distance to " CD1 PHE A  59 " =    2.095
peak=   -3.742 closest distance to " CG  ARG A 269 " =    2.393
peak=   -3.734 closest distance to " OG  SER A  97 " =    2.294
peak=   -3.723 closest distance to " CE BMET A  47 " =    2.104
peak=   -3.711 closest distance to " O   HOH Z 185 " =    2.357
peak=   -3.702 closest distance to " CG  GLN A  11 " =    1.652
peak=   -3.691 closest distance to " CB  HIS A  86 " =    1.148
peak=   -3.688 closest distance to " O   HOH Z  11 " =    2.363
peak=   -3.680 closest distance to " OG BSER A 134 " =    1.432
peak=   -3.661 closest distance to " O   HOH Z  69 " =    1.560
peak=   -3.646 closest distance to " O   HOH Z 150 " =    2.342
peak=   -3.645 closest distance to " CD1 LEU A 101 " =    2.445
peak=   -3.636 closest distance to " O   HOH Z 393 " =    1.281
peak=   -3.636 closest distance to " O   HOH Z 103 " =    1.939
peak=   -3.626 closest distance to " O   HOH Z  51 " =    1.747
peak=   -3.625 closest distance to " ND2 ASN A  45 " =    2.172
peak=   -3.620 closest distance to " O   HOH Z 232 " =    1.813
peak=   -3.619 closest distance to " O   HOH Z 368 " =    1.767
peak=   -3.615 closest distance to " C   GLY A  17 " =    1.250
peak=   -3.606 closest distance to " CA  GLY A 241 " =    2.369
peak=   -3.600 closest distance to " O   HOH Z 114 " =    1.015
peak=   -3.592 closest distance to " ND2 ASN A 249 " =    2.478
peak=   -3.581 closest distance to " O   HOH Z 348 " =    2.235
peak=   -3.578 closest distance to " O   HOH Z  60 " =    1.414
peak=   -3.572 closest distance to " O   HOH Z 290 " =    1.297
peak=   -3.570 closest distance to " CB  ALA A  10 " =    2.255
peak=   -3.561 closest distance to " O   HOH Z   6 " =    1.367
peak=   -3.558 closest distance to " CG1 VAL A 125 " =    1.939
peak=   -3.557 closest distance to " OD2 ASP A 171 " =    1.874
peak=   -3.556 closest distance to " CE3 TRP A 150 " =    2.193
peak=   -3.554 closest distance to " CE3 TRP A  70 " =    1.864
peak=   -3.544 closest distance to " O   HOH Z 111 " =    1.633
peak=   -3.542 closest distance to " O   HOH Z 198 " =    2.170
peak=   -3.534 closest distance to " C   ASN A 285 " =    2.486
peak=   -3.534 closest distance to " CG2 VAL A 189 " =    2.191
peak=   -3.529 closest distance to " CG  GLU A  53 " =    1.598
peak=   -3.529 closest distance to " CB  ALA A  43 " =    2.689
peak=   -3.522 closest distance to " O   HOH Z 357 " =    2.127
peak=   -3.500 closest distance to " O   ALA A  34 " =    2.612
peak=   -3.493 closest distance to " N   THR A  52 " =    1.618
peak=   -3.489 closest distance to " NH2AARG A 275 " =    5.498
peak=   -3.486 closest distance to " O   HOH Z  64 " =    1.571
peak=   -3.474 closest distance to " CB  ALA A 291 " =    2.443
peak=   -3.472 closest distance to " O   HOH Z 177 " =    1.812
peak=   -3.467 closest distance to " O   HOH Z 133 " =    1.327
peak=   -3.463 closest distance to " C   LEU A 143 " =    1.202
peak=   -3.462 closest distance to " CG1 VAL A 112 " =    2.767
peak=   -3.462 closest distance to " OE1 GLN A  88 " =    0.927
peak=   -3.456 closest distance to " O   HOH Z 264 " =    1.769
peak=   -3.455 closest distance to " CG  PRO A 163 " =    2.090
peak=   -3.449 closest distance to " NE2 GLN A 194 " =    1.998
peak=   -3.447 closest distance to " O   HOH Z 150 " =    1.867
peak=   -3.444 closest distance to " O   SER A 276 " =    1.721
peak=   -3.443 closest distance to " NE2 GLN A 103 " =    1.811
peak=   -3.443 closest distance to " O   PRO A 163 " =    2.144
peak=   -3.439 closest distance to " O   HOH Z 278 " =    1.235
peak=   -3.438 closest distance to " C   ALA A 158 " =    1.410
peak=   -3.435 closest distance to " O   HOH Z 426 " =    1.723
peak=   -3.434 closest distance to " O   HOH Z 421 " =    3.461
peak=   -3.431 closest distance to " CA  GLY A 203 " =    2.503
peak=   -3.431 closest distance to " OD1 ASN A 173 " =    1.289
peak=   -3.426 closest distance to " O   HOH Z 251 " =    5.150
peak=   -3.426 closest distance to " O   GLN A 240 " =    2.627
peak=   -3.424 closest distance to " O   HOH Z 145 " =    0.998
peak=   -3.420 closest distance to " O   HOH Z 407 " =    3.456
peak=   -3.419 closest distance to " O   HOH Z 438 " =    3.187
peak=   -3.415 closest distance to " O   TYR A 186 " =    1.844
peak=   -3.406 closest distance to " C   ARG A  79 " =    2.664
peak=   -3.405 closest distance to " O   HOH Z  78 " =    2.035
peak=   -3.405 closest distance to " O   SER A 210 " =    1.835
peak=   -3.403 closest distance to " CG  LYS A 193 " =    2.661
peak=   -3.402 closest distance to " O   HOH Z 275 " =    1.640
peak=   -3.389 closest distance to " CA  GLY A 241 " =    2.925
peak=   -3.388 closest distance to " O   SER A 271 " =    2.257
peak=   -3.386 closest distance to " CB  TRP A  85 " =    2.563
peak=   -3.383 closest distance to " OD1 ASP A 171 " =    1.632
peak=   -3.383 closest distance to " O   HOH Z 106 " =    2.069
peak=   -3.381 closest distance to " ND2 ASN A  69 " =    1.782
peak=   -3.379 closest distance to " CB  PHE A  16 " =    2.505
peak=   -3.379 closest distance to " CD2 PHE A  61 " =    2.120
peak=   -3.379 closest distance to " CD  GLN A  88 " =    0.885
peak=   -3.377 closest distance to " CG1 VAL A 265 " =    2.311
peak=   -3.376 closest distance to " O   HOH Z 357 " =    2.055
peak=   -3.376 closest distance to " CE1 PHE A 225 " =    2.211
peak=   -3.372 closest distance to " O   ALA A  10 " =    1.748
peak=   -3.369 closest distance to " O   HOH Z 378 " =    1.430
peak=   -3.369 closest distance to " CZ  PHE A  38 " =    2.730
peak=   -3.364 closest distance to " CD  ARG A  79 " =    1.203
peak=   -3.358 closest distance to " O   HOH Z 357 " =    2.023
peak=   -3.355 closest distance to " CA  GLY A 133 " =    2.369
peak=   -3.354 closest distance to " CG  PRO A 243 " =    1.786
peak=   -3.350 closest distance to " SG ACYS A 201 " =    1.082
peak=   -3.348 closest distance to " O   HOH Z 275 " =    1.904
peak=   -3.348 closest distance to " NH2 ARG A  79 " =    1.600
peak=   -3.348 closest distance to " O   HOH Z  52 " =    1.478
peak=   -3.345 closest distance to " O   HOH Z 396 " =    1.951
peak=   -3.344 closest distance to " O   HOH Z 156 " =    3.518
peak=   -3.341 closest distance to " O   HOH Z 183 " =    1.450
peak=   -3.337 closest distance to " NE2 GLN A 240 " =    1.777
peak=   -3.334 closest distance to " OD1 ASP A 191 " =    1.700
peak=   -3.334 closest distance to " O   HOH Z  43 " =    1.497
peak=   -3.333 closest distance to " CG  LEU A  83 " =    2.136
peak=   -3.330 closest distance to " NH2 ARG A 159 " =    2.438
peak=   -3.323 closest distance to " CG1 VAL A 112 " =    2.940
peak=   -3.321 closest distance to " CG1AVAL A  41 " =    2.723
peak=   -3.317 closest distance to " O   HOH Z 351 " =    1.668
peak=   -3.311 closest distance to " O   HOH Z 234 " =    4.538
peak=   -3.306 closest distance to " N   THR A 264 " =    1.431
peak=   -3.305 closest distance to " O   HOH Z 389 " =    2.190
peak=   -3.303 closest distance to " CG2 THR A 178 " =    2.399
peak=   -3.299 closest distance to " O   HOH Z  60 " =    2.556
peak=   -3.298 closest distance to " O   HOH Z 111 " =    1.807
peak=   -3.296 closest distance to " O   HOH Z 359 " =    2.970
peak=   -3.295 closest distance to " O   HOH Z  19 " =    2.296
peak=   -3.292 closest distance to " O   HOH Z 117 " =    4.585
peak=   -3.287 closest distance to " CD  LYS A 289 " =    2.328
peak=   -3.286 closest distance to " CB  PHE A 192 " =    2.020
peak=   -3.283 closest distance to " CG  ARG A  66 " =    2.300
peak=   -3.279 closest distance to " O   HOH Z 174 " =    3.932
peak=   -3.276 closest distance to " CG  GLN A 103 " =    2.514
peak=   -3.276 closest distance to " O   HOH Z 171 " =    2.185
peak=   -3.276 closest distance to " O   VAL A 189 " =    1.757
peak=   -3.274 closest distance to " CG  ASN A 252 " =    1.488
peak=   -3.263 closest distance to " O   HOH Z 174 " =    2.334
peak=   -3.261 closest distance to " O   GLY A 211 " =    1.391
peak=   -3.260 closest distance to " O   HOH Z 265 " =    2.575
peak=   -3.258 closest distance to " O   HOH Z 259 " =    4.110
peak=   -3.252 closest distance to " O   HOH Z 377 " =    1.232
peak=   -3.252 closest distance to " O   PHE A 218 " =    1.512
peak=   -3.248 closest distance to " ND2 ASN A  45 " =    1.329
peak=   -3.247 closest distance to " O   HOH Z 154 " =    1.559
peak=   -3.240 closest distance to " O   HOH Z 322 " =    1.386
peak=   -3.239 closest distance to " O   HOH Z 191 " =    5.927
peak=   -3.238 closest distance to " CG  LEU A 281 " =    1.946
peak=   -3.236 closest distance to " O   SER A 135 " =    1.523
peak=   -3.236 closest distance to " N   ALA A 248 " =    1.808
peak=   -3.233 closest distance to " CB  ASP A 286 " =    2.293
peak=   -3.233 closest distance to " CD2 LEU A 237 " =    2.850
peak=   -3.231 closest distance to " O   GLN A  94 " =    2.209
peak=   -3.229 closest distance to " O   HOH Z  71 " =    2.604
peak=   -3.227 closest distance to " CG1BVAL A  72 " =    2.515
peak=   -3.221 closest distance to " O   HOH Z  13 " =    1.942
peak=   -3.219 closest distance to " OH  TYR A 247 " =    2.289
peak=   -3.218 closest distance to " OH  TYR A 247 " =    1.794
peak=   -3.217 closest distance to " N   SER A 276 " =    1.433
peak=   -3.216 closest distance to " O   HOH Z 114 " =    3.850
peak=   -3.215 closest distance to " ND2 ASN A  60 " =    1.368
peak=   -3.210 closest distance to " CZ  PHE A 155 " =    1.268
peak=   -3.202 closest distance to " CG1BVAL A  41 " =    2.679
peak=   -3.201 closest distance to " O   HOH Z 116 " =    1.475
peak=   -3.200 closest distance to " CE  MET A 105 " =    2.400
peak=   -3.198 closest distance to " O   HOH Z 189 " =    2.058
peak=   -3.198 closest distance to " O   HOH Z 325 " =    1.986
peak=   -3.193 closest distance to " CE1 HIS A  86 " =    1.148
peak=   -3.192 closest distance to " CE3 TRP A 274 " =    2.470
peak=   -3.190 closest distance to " CB  ALA A 100 " =    2.109
peak=   -3.186 closest distance to " CB  ALA A 248 " =    2.170
peak=   -3.182 closest distance to " O   HOH Z 298 " =    2.540
peak=   -3.177 closest distance to " CG  TRP A 266 " =    1.836
peak=   -3.171 closest distance to " O   HOH Z 198 " =    1.476
peak=   -3.160 closest distance to " O   HOH Z 252 " =    3.786
peak=   -3.153 closest distance to " O   HOH Z 304 " =    1.482
peak=   -3.150 closest distance to " O   ASP A  27 " =    2.090
peak=   -3.147 closest distance to " O   GLY A  80 " =    2.176
peak=   -3.144 closest distance to " O   HOH Z 210 " =    0.915
peak=   -3.140 closest distance to " N   SER A 141 " =    1.899
peak=   -3.137 closest distance to " CB  ASP A 132 " =    2.347
peak=   -3.136 closest distance to " NH2 ARG A  66 " =    2.247
peak=   -3.131 closest distance to " CG  PRO A 163 " =    2.238
peak=   -3.127 closest distance to " CB  ALA A 291 " =    1.971
peak=   -3.127 closest distance to " O   HOH Z 236 " =    1.446
peak=   -3.123 closest distance to " CD1 TRP A  70 " =    1.115
peak=   -3.119 closest distance to " CG2 VAL A 189 " =    1.936
peak=   -3.118 closest distance to " O   HOH Z 292 " =    1.603
peak=   -3.116 closest distance to " CD  PRO A 213 " =    2.173
peak=   -3.113 closest distance to " O   HOH Z 166 " =    1.805
peak=   -3.113 closest distance to " OG BSER A 210 " =    1.578
peak=   -3.110 closest distance to " ND1 HIS A 115 " =    2.152
peak=   -3.105 closest distance to " CD  GLN A  88 " =    0.877
peak=   -3.103 closest distance to " ND2 ASN A 187 " =    1.704
peak=   -3.099 closest distance to " N   ALA A 226 " =    2.065
peak=   -3.093 closest distance to " CE  MET A  93 " =    1.883
peak=   -3.089 closest distance to " NE2 GLN A 278 " =    1.454
peak=   -3.087 closest distance to " O   HOH Z 399 " =    2.307
peak=   -3.082 closest distance to " CH2 TRP A 150 " =    1.221
peak=   -3.081 closest distance to " CD2 PHE A  59 " =    2.492
peak=   -3.078 closest distance to " CG2 VAL A 202 " =    2.144
peak=   -3.060 closest distance to " ND2 ASN A 249 " =    2.103
peak=   -3.053 closest distance to " CD  GLU A 236 " =    1.161
peak=   -3.047 closest distance to " O   HOH Z 326 " =    5.006
peak=   -3.034 closest distance to " O   HOH Z 350 " =    1.855
peak=   -3.028 closest distance to " O   HOH Z 150 " =    2.017
peak=   -3.016 closest distance to " OG BSER A 134 " =    2.015
peak=   -3.014 closest distance to " O   HOH Z 364 " =    2.278
peak=   -3.013 closest distance to " O   HOH Z 251 " =    1.936

================= 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    :  0.4372 0.4318   6.242103e+00   6.226774e+00
   1_bss:  0.4282 0.4249   6.231974e+00   6.215458e+00
   1_xyz:  0.3078 0.3314   5.978197e+00   6.040871e+00
   1_adp:  0.2766 0.3372   5.919581e+00   6.051554e+00
   1_occ:  0.2763 0.3372   5.919384e+00   6.052281e+00
   2_bss:  0.2755 0.3365   5.920455e+00   6.052533e+00
   2_xyz:  0.2042 0.2602   5.659112e+00   5.838648e+00
   2_adp:  0.1874 0.2356   5.581628e+00   5.761274e+00
   2_occ:  0.1873 0.2355   5.581002e+00   5.761435e+00
   3_bss:  0.1876 0.2342   5.579839e+00   5.758510e+00
   3_xyz:  0.1446 0.1893   5.352467e+00   5.563595e+00
   3_adp:  0.1339 0.1820   5.298073e+00   5.524601e+00
   3_occ:  0.1338 0.1821   5.298021e+00   5.524940e+00
   4_bss:  0.1340 0.1823   5.298423e+00   5.524401e+00
   4_xyz:  0.1270 0.1741   5.252977e+00   5.482598e+00
   4_adp:  0.1250 0.1739   5.240797e+00   5.474350e+00
   4_occ:  0.1250 0.1739   5.240485e+00   5.474188e+00
   5_bss:  0.1248 0.1736   5.240404e+00   5.474215e+00
   5_xyz:  0.1171 0.1697   5.200888e+00   5.452379e+00
   5_adp:  0.1161 0.1676   5.190699e+00   5.441047e+00
   5_occ:  0.1160 0.1676   5.190418e+00   5.440852e+00
   5_bss:  0.1160 0.1675   5.190298e+00   5.440876e+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:  0.306  70.148  -1.111  -0.633   5.034  -0.000   0.000   0.000
   1_xyz:  0.306  70.148  -1.111  -0.633   5.034  -0.000   0.000   0.000
   1_adp:  0.306  70.148  -1.111  -0.633   5.034  -0.000   0.000   0.000
   1_occ:  0.306  70.148  -1.111  -0.633   5.034  -0.000   0.000   0.000
   2_bss:  0.333  82.812  -1.236  -0.724   2.115  -0.000   0.000   0.000
   2_xyz:  0.333  82.812  -1.236  -0.724   2.115  -0.000   0.000   0.000
   2_adp:  0.333  82.812  -1.236  -0.724   2.115  -0.000   0.000   0.000
   2_occ:  0.333  82.812  -1.236  -0.724   2.115  -0.000   0.000   0.000
   3_bss:  0.337  85.471  -1.238  -0.905   1.183  -0.000   0.000   0.000
   3_xyz:  0.337  85.471  -1.238  -0.905   1.183  -0.000   0.000   0.000
   3_adp:  0.337  85.471  -1.238  -0.905   1.183  -0.000   0.000   0.000
   3_occ:  0.337  85.471  -1.238  -0.905   1.183  -0.000   0.000   0.000
   4_bss:  0.337  85.755  -1.442  -1.129   0.588  -0.000   0.000   0.000
   4_xyz:  0.337  85.755  -1.442  -1.129   0.588  -0.000   0.000   0.000
   4_adp:  0.337  85.755  -1.442  -1.129   0.588  -0.000   0.000   0.000
   4_occ:  0.337  85.755  -1.442  -1.129   0.588  -0.000   0.000   0.000
   5_bss:  0.328  79.621  -1.014  -0.796   0.840  -0.000   0.000   0.000
   5_xyz:  0.328  79.621  -1.014  -0.796   0.840  -0.000   0.000   0.000
   5_adp:  0.328  79.621  -1.014  -0.796   0.840  -0.000   0.000   0.000
   5_occ:  0.328  79.621  -1.014  -0.796   0.840  -0.000   0.000   0.000
   5_bss:  0.320  75.208  -0.887  -0.711   0.848  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  50.548 0.5138  0.6486    55490.089
   1_bss:  49.750 0.5229  0.6918    53675.824
   1_xyz:  35.183 0.6998  0.8975    29963.422
   1_adp:  36.098 0.6883  0.8760    31314.522
   1_occ:  36.154 0.6876  0.8749    31381.897
   2_bss:  35.987 0.6898  0.8482    31397.087
   2_xyz:  26.392 0.7959  0.9430    17491.684
   2_adp:  23.021 0.8323  0.9494    14322.556
   2_occ:  23.027 0.8322  0.9491    14318.087
   3_bss:  22.882 0.8335  0.9377    14148.762
   3_xyz:  17.883 0.8813  0.9740     9165.707
   3_adp:  16.892 0.8906  0.9683     8456.608
   3_occ:  16.890 0.8906  0.9682     8456.341
   4_bss:  16.883 0.8907  0.9571     8452.712
   4_xyz:  15.923 0.8992  0.9601     7676.101
   4_adp:  15.723 0.9010  0.9504     7577.058
   4_occ:  15.717 0.9010  0.9505     7573.186
   5_bss:  15.718 0.9010  0.9618     7572.411
   5_xyz:  15.281 0.9047  0.9662     7249.701
   5_adp:  15.015 0.9071  0.9585     7107.946
   5_occ:  15.007 0.9071  0.9585     7103.344
   5_bss:  15.009 0.9071  0.9611     7102.388
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.114   1.6451e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.114   1.6451e-01
   1_xyz:   1.474  0.011  0.091 15.508  0.006  4.116   1.0978e-01
   1_adp:   1.474  0.011  0.091 15.508  0.006  4.116   1.0978e-01
   1_occ:   1.474  0.011  0.091 15.508  0.006  4.116   1.0978e-01
   2_bss:   1.474  0.011  0.091 15.508  0.006  4.116   1.0978e-01
   2_xyz:   1.211  0.009  0.087 14.671  0.005  4.138   7.9130e-02
   2_adp:   1.211  0.009  0.087 14.671  0.005  4.138   7.9130e-02
   2_occ:   1.211  0.009  0.087 14.671  0.005  4.138   7.9130e-02
   3_bss:   1.211  0.009  0.087 14.671  0.005  4.138   7.9130e-02
   3_xyz:   1.166  0.011  0.084 15.056  0.004  4.139   8.0424e-02
   3_adp:   1.166  0.011  0.084 15.056  0.004  4.139   8.0424e-02
   3_occ:   1.166  0.011  0.084 15.056  0.004  4.139   8.0424e-02
   4_bss:   1.166  0.011  0.084 15.056  0.004  4.139   8.0424e-02
   4_xyz:   1.064  0.009  0.079 14.753  0.004  4.117   6.8108e-02
   4_adp:   1.064  0.009  0.079 14.753  0.004  4.117   6.8108e-02
   4_occ:   1.064  0.009  0.079 14.753  0.004  4.117   6.8108e-02
   5_bss:   1.064  0.009  0.079 14.753  0.004  4.117   6.8108e-02
   5_xyz:   1.192  0.013  0.089 14.963  0.004  4.125   8.7256e-02
   5_adp:   1.192  0.013  0.089 14.963  0.004  4.125   8.7256e-02
   5_occ:   1.192  0.013  0.089 14.963  0.004  4.125   8.7256e-02
   5_bss:   1.192  0.013  0.089 14.963  0.004  4.125   8.7256e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.806   2.4558e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.806   2.4558e-01
   1_xyz:   9.492  0.055  0.345 85.459  0.054  2.076   1.1350e-01
   1_adp:   9.492  0.055  0.345 85.459  0.054  2.076   1.1350e-01
   1_occ:   9.492  0.055  0.345 85.459  0.054  2.076   1.1350e-01
   2_bss:   9.492  0.055  0.345 85.459  0.054  2.076   1.1350e-01
   2_xyz:   7.351  0.063  0.260 79.266  0.049  2.293   8.0133e-02
   2_adp:   7.351  0.063  0.260 79.266  0.049  2.293   8.0133e-02
   2_occ:   7.351  0.063  0.260 79.266  0.049  2.293   8.0133e-02
   3_bss:   7.351  0.063  0.260 79.266  0.049  2.293   8.0133e-02
   3_xyz:   7.831  0.057  0.252 86.078  0.040  2.278   6.0133e-02
   3_adp:   7.831  0.057  0.252 86.078  0.040  2.278   6.0133e-02
   3_occ:   7.831  0.057  0.252 86.078  0.040  2.278   6.0133e-02
   4_bss:   7.831  0.057  0.252 86.078  0.040  2.278   6.0133e-02
   4_xyz:   7.745  0.049  0.248 83.544  0.041  2.387   4.2246e-02
   4_adp:   7.745  0.049  0.248 83.544  0.041  2.387   4.2246e-02
   4_occ:   7.745  0.049  0.248 83.544  0.041  2.387   4.2246e-02
   5_bss:   7.745  0.049  0.248 83.544  0.041  2.387   4.2246e-02
   5_xyz:   8.019  0.062  0.320 84.626  0.039  2.350   6.0569e-02
   5_adp:   8.019  0.062  0.320 84.626  0.039  2.350   6.0569e-02
   5_occ:   8.019  0.062  0.320 84.626  0.039  2.350   6.0569e-02
   5_bss:   8.019  0.062  0.320 84.626  0.039  2.350   6.0569e-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: 103.12   0.00  18.78  89.35   0.00  14.35 103.12   0.74  42.90
   1_occ: 103.12   0.00  18.78  89.35   0.00  14.35 103.12   0.74  42.90
   2_bss: 103.12   0.00  18.78  89.35   0.00  14.35 103.12   0.74  42.90
   2_xyz: 103.12   0.00  18.78  89.35   0.00  14.35 103.12   0.74  42.90
   2_adp: 104.13   0.00  17.50  87.81   0.00  12.88 104.13   2.10  42.65
   2_occ: 104.13   0.00  17.50  87.81   0.00  12.88 104.13   2.10  42.65
   3_bss: 104.13   0.00  17.50  87.81   0.00  12.88 104.13   2.10  42.65
   3_xyz: 104.13   0.00  17.50  87.81   0.00  12.88 104.13   2.10  42.65
   3_adp: 105.27   0.00  17.34  92.20   0.00  12.42 105.27   4.25  44.16
   3_occ: 105.27   0.00  17.34  92.20   0.00  12.42 105.27   4.25  44.16
   4_bss: 105.27   0.00  17.34  92.20   0.00  12.42 105.27   4.25  44.16
   4_xyz: 105.27   0.00  17.34  92.20   0.00  12.42 105.27   4.25  44.16
   4_adp: 119.52   0.00  17.36 100.73   0.00  12.25 119.52   0.00  45.21
   4_occ: 119.52   0.00  17.36 100.73   0.00  12.25 119.52   0.00  45.21
   5_bss: 119.52   0.00  17.36 100.73   0.00  12.25 119.52   0.00  45.21
   5_xyz: 119.52   0.00  17.36 100.73   0.00  12.25 119.52   0.00  45.21
   5_adp: 121.84   0.00  16.88 101.58   0.00  11.94 121.84   0.43  43.75
   5_occ: 121.84   0.00  16.88 101.58   0.00  11.94 121.84   0.43  43.75
   5_bss: 121.84   0.00  16.88 101.59   0.00  11.95 121.84   0.43  43.75
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.803    0.012    0.356
   1_adp:    1.803    0.012    0.356
   1_occ:    1.803    0.012    0.356
   2_bss:    1.803    0.012    0.356
   2_xyz:    1.402    0.042    0.505
   2_adp:    1.402    0.042    0.505
   2_occ:    1.402    0.042    0.505
   3_bss:    1.402    0.042    0.505
   3_xyz:    1.322    0.033    0.611
   3_adp:    1.322    0.033    0.611
   3_occ:    1.322    0.033    0.611
   4_bss:    1.322    0.033    0.611
   4_xyz:    1.308    0.044    0.633
   4_adp:    1.308    0.044    0.633
   4_occ:    1.308    0.044    0.633
   5_bss:    1.308    0.044    0.633
   5_xyz:    1.401    0.058    0.657
   5_adp:    1.401    0.058    0.657
   5_occ:    1.401    0.058    0.657
   5_bss:    1.401    0.058    0.657
------------------------------------------------------------------------

CPU time actual refinement: 284.02


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1055/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_1055/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1055/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1055/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1055/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 283.90 
  Macro-tasks:
    bulk solvent and scale       = 52.70  
    individual site refinement   = 109.43 
    weights calculation          = 24.19  
    collect and process          = 5.46   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 191.87 
  Micro-tasks:
    mask                            = 1.44   
    f_calc                          = 82.24  
    alpha_beta                      = 7.10   
    target                          = 1.02   
    gradients_wrt_atomic_parameters = 90.37  
    fmodel                         = 7.63   
    r_factors                      = 0.38   
    phase_errors                   = 8.91   
    foms                           = 0.22   
    TOTAL for micro-tasks          = 199.31 
NUMBER OF MASK CALCS=  4
Time per interpreted Python bytecode instruction: 4.008 micro seconds
Total CPU time: 4.92 minutes
from_scatterers_fft:    618 calls, 81.96 s
gradients_fft:          563 calls, 79.07 s

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

# Date 2008-01-16 Time 06:17:41 PST -0800 (1200493061.58 s)
Start R-work = 0.4372, R-free = 0.4318 (no bulk solvent and anisotropic scale)
Final R-work = 0.1325, R-free = 0.1813 (no bulk solvent and anisotropic scale)

Start R-work = 0.4282, R-free = 0.4249
Final R-work = 0.1160, R-free = 0.1675