# Date 2008-01-16 Time 06:01:11 PST -0800 (1200492071.17 s)
#phil __OFF__

Command line arguments: "../975.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 22658
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 975

-------------------------------------------------------------------------------
  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, 45.7567, 87.2539, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.25, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 45.7567, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1984 1.95423
Completeness in resolution range: 0.919715
Completeness with d_max=infinity: 0.917131

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1984
                             d_min =   1.9542

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, 45.7567, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1984 1.95423
Completeness in resolution range: 0.919715
Completeness with d_max=infinity: 0.917131

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1989 -  4.1837 [2232/2259]  2009   223  10.0%
  bin  2:  4.1837 -  3.3323 [2156/2176]  1943   213   9.9%
  bin  3:  3.3323 -  2.9144 [2108/2127]  1893   215  10.2%
  bin  4:  2.9144 -  2.6495 [2087/2117]  1874   213  10.2%
  bin  5:  2.6495 -  2.4604 [2113/2132]  1908   205   9.7%
  bin  6:  2.4604 -  2.3159 [2076/2101]  1865   211  10.2%
  bin  7:  2.3159 -  2.2003 [2058/2086]  1848   210  10.2%
  bin  8:  2.2003 -  2.1048 [2064/2100]  1858   206  10.0%
  bin  9:  2.1048 -  2.0239 [2038/2097]  1847   191   9.4%
  bin 10:  2.0239 -  1.9542 [ 657/2104]   585    72  11.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_975/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.64 -     2.29: 26
        2.29 -     2.94: 1644
        2.94 -     3.59: 4521
        3.59 -     4.25: 9198
        4.25 -     4.90: 12927
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 201 " - " O   HOH Z 349 "  1.635 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " N   ASN A 148 " - " O   HOH Z 138 "  1.794 3.120 x,y-1,z
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28311 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_975/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_975/model_refine_001.geo

CPU time processing inputs: 9.09


============================ 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 45.75675 87.2539 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4622   r_free= 0.4643   ksol= 0.00   Bsol= 0.00   scale= 0.890    |
|                                                                             |
| 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:   0.73 A                  |
| x-ray target function (ml) for work reflections: 6.279456                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1989 -  4.6674 0.99   1449  161 0.3866 0.3822      6.5924      6.5785|
|  2:  4.6674 -  3.7225 0.99   1398  156 0.4047 0.3841      6.8195       6.785|
|  3:  3.7225 -  3.2573 0.99   1365  151 0.4280 0.4225      6.6553      6.6558|
|  4:  3.2573 -  2.9619 0.99   1363  154 0.4616 0.4912      6.5247      6.5337|
|  5:  2.9619 -  2.7509 0.99   1352  149 0.4886 0.5003      6.3548      6.3899|
|  6:  2.7509 -  2.5896 0.99   1344  148 0.4924 0.4953      6.2629      6.2052|
|  7:  2.5896 -  2.4604 0.99   1356  150 0.4974 0.4733      6.2242      6.1657|
|  8:  2.4604 -  2.3537 0.98   1313  150 0.5077 0.5402      6.1635      6.1866|
|  9:  2.3537 -  2.2634 0.98   1340  146 0.4940 0.5148      6.1146      6.1471|
| 10:  2.2634 -  2.1856 1.00   1338  153 0.5186 0.5337      6.0557      6.0588|
| 11:  2.1856 -  2.1174 0.98   1315  147 0.4964 0.5197      6.0188      6.0407|
| 12:  2.1174 -  2.0570 0.98   1316  143 0.5017 0.5000      5.9191      5.9301|
| 13:  2.0570 -  2.0030 0.83   1123  122 0.5101 0.4455      5.8701      5.7829|
| 14:  2.0030 -  1.9542 0.19    258   29 0.5009 0.5529      5.8481      5.8955|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1989 -  4.6674  1449   161  0.71  33.38   0.81     0.77      70403.55|
|  2:  4.6674 -  3.7225  1398   156  0.69  35.78   0.89     0.80     111151.15|
|  3:  3.7225 -  3.2573  1365   151  0.56  47.48   0.92     0.75     123405.19|
|  4:  3.2573 -  2.9619  1363   154  0.45  55.81   0.89     0.64     116137.25|
|  5:  2.9619 -  2.7509  1352   149  0.39  60.86   0.88     0.57      88940.26|
|  6:  2.7509 -  2.5896  1344   148  0.36  62.70   0.90     0.53      75532.01|
|  7:  2.5896 -  2.4604  1356   150  0.36  62.97   0.91     0.51      66076.11|
|  8:  2.4604 -  2.3537  1313   150  0.33  65.12   0.90     0.48      60839.72|
|  9:  2.3537 -  2.2634  1340   146  0.34  64.65   0.94     0.50      55262.90|
| 10:  2.2634 -  2.1856  1338   153  0.33  65.09   0.92     0.50      49117.44|
| 11:  2.1856 -  2.1174  1315   147  0.34  64.90   0.96     0.52      47164.97|
| 12:  2.1174 -  2.0570  1316   143  0.33  65.09   0.94     0.53      41956.22|
| 13:  2.0570 -  2.0030  1123   122  0.35  63.82   0.95     0.58      35734.15|
| 14:  2.0030 -  1.9542   258    29  0.47  54.94   1.03     0.66      25597.61|
|alpha:            min =        0.48 max =            0.80 mean =         0.59|
|beta:             min =    25597.61 max =       123405.19 mean =     72554.32|
|figures of merit: min =        0.00 max =            1.00 mean =         0.43|
|phase err.(work): min =        0.00 max =           90.00 mean =        57.13|
|phase err.(test): min =        0.00 max =           89.85 mean =        57.53|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 11.470294             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.649   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.990411              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.466   (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 |  1.635 -  1.962:        9 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.962 -  2.288:       17 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.288 -  2.615:       54 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.615 -  2.941:     1590 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.941 -  3.268:     1911 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.268 -  3.594:     2610 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.594 -  3.921:     4747 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.921 -  4.247:     4451 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.247 -  4.574:     5916 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.574 -  4.900:     7011 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.010    0.070  0.000 |       0.254 |              |
|     angle |     3299 |   1.822    9.874  0.001 |       1.000 |              |
| chirality |      348 |   0.101    0.314  0.000 |       0.257 |        0.184 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.108    4.900  1.635 |       0.501 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.836)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4622   r_free= 0.4643   ksol= 0.00   Bsol= 0.00   scale= 0.890    |
|                                                                             |
| 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:   0.73 A                  |
| x-ray target function (ml) for work reflections: 6.279456                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4538   r_free= 0.4591   ksol= 0.35   Bsol= 52.64   scale= 0.920   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.12,2.07,-0.47,0.00,-0.00,-0.00); trace/3= 0.16                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.73 A                  |
| x-ray target function (ml) for work reflections: 6.274762                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.407911              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.651   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.471850              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.103   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4538      final r-factor (work) = 0.3815          |
| start r-factor (free) = 0.4591      final r-factor (free) = 0.4215          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 29.6808 = 9.41 * 0.50 * 6.2706 + 1.00 * 0.1844                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 29.2566 = 9.41 * 0.50 * 6.1967 + 1.00 * 0.1078                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3815      final r-factor (work) = 0.3501          |
| start r-factor (free) = 0.4215      final r-factor (free) = 0.4268          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.1266 = 1.47 * 1.00 * 6.1967 + 1.00 * 0.0060                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.0359 = 1.47 * 1.00 * 6.1247 + 1.00 * 0.0213                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.836)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.06   19.67    None  None   None       |
|    all(noH): 2823   0      0.00    98.06   19.67    None  None   None       |
|    Sol.    : 438    0      0.00    98.06   36.71    None  None   None       |
|    Mac.    : 2385   0      0.00    79.61   16.54    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.806:  819   |   5:    49.028 -  58.833:   78        |
|      1:     9.806 -  19.611:  868   |   6:    58.833 -  68.639:   49        |
|      2:    19.611 -  29.417:  551   |   7:    68.639 -  78.444:   25        |
|      3:    29.417 -  39.222:  285   |   8:    78.444 -  88.250:    5        |
|      4:    39.222 -  49.028:  140   |   9:    88.250 -  98.055:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3501 r_free = 0.4268             target_work(ml) = 6.128         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3495 r_free = 0.4264             target_work(ml) = 6.127         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3495   r_free= 0.4264   ksol= 0.35   Bsol= 52.64   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.12,2.07,-0.47,0.00,-0.00,-0.00); trace/3= 0.16                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.61 A                  |
| x-ray target function (ml) for work reflections: 6.126955                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3504   r_free= 0.4256   ksol= 0.36   Bsol= 78.43   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.77,0.47,-0.16,0.00,-0.00,-0.00); trace/3= -0.15                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.61 A                  |
| x-ray target function (ml) for work reflections: 6.129407                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.370746              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.162  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.549040              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 153.005  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3504      final r-factor (work) = 0.3051          |
| start r-factor (free) = 0.4256      final r-factor (free) = 0.3838          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.6862 = 7.37 * 0.50 * 6.1265 + 1.00 * 0.1078                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.4748 = 7.37 * 0.50 * 6.0769 + 1.00 * 0.0791                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3051      final r-factor (work) = 0.2973          |
| start r-factor (free) = 0.3838      final r-factor (free) = 0.3784          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3575 = 0.55 * 1.00 * 6.0769 + 1.00 * 0.0211                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3190 = 0.55 * 1.00 * 6.0223 + 1.00 * 0.0125                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.836)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.33   19.36    None  None   None       |
|    all(noH): 2823   0      0.00    97.33   19.36    None  None   None       |
|    Sol.    : 438    0      1.22    97.33   35.76    None  None   None       |
|    Mac.    : 2385   0      0.00    80.81   16.35    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 -   9.733:  744   |   5:    48.664 -  58.397:   59        |
|      1:     9.733 -  19.466:  985   |   6:    58.397 -  68.130:   48        |
|      2:    19.466 -  29.199:  544   |   7:    68.130 -  77.863:   15        |
|      3:    29.199 -  38.932:  291   |   8:    77.863 -  87.596:    2        |
|      4:    38.932 -  48.664:  132   |   9:    87.596 -  97.329:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2973 r_free = 0.3784             target_work(ml) = 6.013         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2972 r_free = 0.3785             target_work(ml) = 6.013         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2972   r_free= 0.3785   ksol= 0.36   Bsol= 78.43   scale= 1.028   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.77,0.47,-0.16,0.00,-0.00,-0.00); trace/3= -0.15                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 6.012511                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2976   r_free= 0.3780   ksol= 0.35   Bsol= 74.70   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.13,-0.53,-0.38,-0.00,-0.00,-0.00); trace/3= -0.68                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 6.012652                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.582017              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.066  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.560978              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 143.453  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2976      final r-factor (work) = 0.2416          |
| start r-factor (free) = 0.3780      final r-factor (free) = 0.3109          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.9099 = 7.58 * 0.50 * 6.0224 + 1.00 * 0.0791                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.5712 = 7.58 * 0.50 * 5.9323 + 1.00 * 0.0817                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2416      final r-factor (work) = 0.2155          |
| start r-factor (free) = 0.3109      final r-factor (free) = 0.2992          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 21.1374 = 3.56 * 1.00 * 5.9323 + 1.00 * 0.0125                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 20.5894 = 3.56 * 1.00 * 5.7762 + 1.00 * 0.0203                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.836)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    113.29  20.83    None  None   None       |
|    all(noH): 2823   0      0.00    113.29  20.83    None  None   None       |
|    Sol.    : 438    0      3.40    111.48  48.48    None  None   None       |
|    Mac.    : 2385   0      0.00    113.29  15.75    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.329: 1061   |   5:    56.646 -  67.975:  100        |
|      1:    11.329 -  22.658:  922   |   6:    67.975 -  79.305:   53        |
|      2:    22.658 -  33.988:  346   |   7:    79.305 -  90.634:   33        |
|      3:    33.988 -  45.317:  160   |   8:    90.634 - 101.963:    8        |
|      4:    45.317 -  56.646:  136   |   9:   101.963 - 113.292:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2155 r_free = 0.2992             target_work(ml) = 5.752         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2154 r_free = 0.2989             target_work(ml) = 5.751         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2154   r_free= 0.2989   ksol= 0.35   Bsol= 74.70   scale= 1.038   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.13,-0.53,-0.38,-0.00,-0.00,-0.00); trace/3= -0.68                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.751089                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2152   r_free= 0.2984   ksol= 0.34   Bsol= 81.46   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.67,-1.81,-0.58,-0.00,-0.00,-0.00); trace/3= -1.35                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.748488                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.866327              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.845  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.697290              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 132.555  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2152      final r-factor (work) = 0.1734          |
| start r-factor (free) = 0.2984      final r-factor (free) = 0.2458          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.9161 = 6.87 * 0.50 * 5.7773 + 1.00 * 0.0817                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.5279 = 6.87 * 0.50 * 5.6672 + 1.00 * 0.0715                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1734      final r-factor (work) = 0.1561          |
| start r-factor (free) = 0.2458      final r-factor (free) = 0.2185          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9720 = 0.70 * 1.00 * 5.6672 + 1.00 * 0.0203                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8593 = 0.70 * 1.00 * 5.5154 + 1.00 * 0.0134                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.836)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    113.75  19.43    None  None   None       |
|    all(noH): 2823   0      0.00    113.75  19.43    None  None   None       |
|    Sol.    : 438    0      5.43    106.54  48.48    None  None   None       |
|    Mac.    : 2385   0      0.00    113.75  14.09    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 -  11.375: 1210   |   5:    56.876 -  68.251:   98        |
|      1:    11.375 -  22.750:  949   |   6:    68.251 -  79.626:   55        |
|      2:    22.750 -  34.125:  234   |   7:    79.626 -  91.001:   26        |
|      3:    34.125 -  45.501:  123   |   8:    91.001 - 102.376:    6        |
|      4:    45.501 -  56.876:  120   |   9:   102.376 - 113.751:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1561 r_free = 0.2185             target_work(ml) = 5.451         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1560 r_free = 0.2178             target_work(ml) = 5.450         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1560   r_free= 0.2178   ksol= 0.34   Bsol= 81.46   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.67,-1.81,-0.58,-0.00,-0.00,-0.00); trace/3= -1.35                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.450235                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1560   r_free= 0.2173   ksol= 0.33   Bsol= 70.60   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.94,-2.55,-0.83,-0.00,-0.00,-0.00); trace/3= -1.78                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.447307                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.739752              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 119.604  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.940571              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 133.232  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1560      final r-factor (work) = 0.1392          |
| start r-factor (free) = 0.2173      final r-factor (free) = 0.1946          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.6275 = 2.74 * 0.50 * 5.5159 + 1.00 * 0.0715                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.4610 = 2.74 * 0.50 * 5.4075 + 1.00 * 0.0535                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1392      final r-factor (work) = 0.1331          |
| start r-factor (free) = 0.1946      final r-factor (free) = 0.1866          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0994 = 0.94 * 1.00 * 5.4075 + 1.00 * 0.0133                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0219 = 0.94 * 1.00 * 5.3260 + 1.00 * 0.0124                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.836)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    114.42  18.91    None  None   None       |
|    all(noH): 2823   0      0.00    114.42  18.91    None  None   None       |
|    Sol.    : 438    0      6.98    103.83  48.49    None  None   None       |
|    Mac.    : 2385   0      0.00    114.42  13.47    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 -  11.442: 1298   |   5:    57.209 -  68.651:   81        |
|      1:    11.442 -  22.884:  921   |   6:    68.651 -  80.093:   66        |
|      2:    22.884 -  34.326:  206   |   7:    80.093 -  91.535:   23        |
|      3:    34.326 -  45.767:  105   |   8:    91.535 - 102.976:   10        |
|      4:    45.767 -  57.209:  110   |   9:   102.976 - 114.418:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1331 r_free = 0.1866             target_work(ml) = 5.306         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1329 r_free = 0.1864             target_work(ml) = 5.306         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1329   r_free= 0.1864   ksol= 0.33   Bsol= 70.60   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.94,-2.55,-0.83,-0.00,-0.00,-0.00); trace/3= -1.78                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.305808                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1989 -  4.6674 0.99   1449  161 0.1011 0.1392      5.4173      5.6481|
|  2:  4.6674 -  3.7225 0.99   1398  156 0.0897 0.1243      5.5042      5.7468|
|  3:  3.7225 -  3.2573 0.99   1365  151 0.1233 0.1741      5.5835      5.8777|
|  4:  3.2573 -  2.9619 0.99   1363  154 0.1523 0.2019      5.6181      5.7921|
|  5:  2.9619 -  2.7509 0.99   1352  149 0.1588 0.2149      5.4891      5.7455|
|  6:  2.7509 -  2.5896 0.99   1344  148 0.1517 0.2232      5.3674      5.5777|
|  7:  2.5896 -  2.4604 0.99   1356  150 0.1492 0.2014      5.3156      5.4956|
|  8:  2.4604 -  2.3537 0.98   1313  150 0.1502 0.1989      5.2609      5.4944|
|  9:  2.3537 -  2.2634 0.98   1340  146 0.1486 0.2180      5.2268      5.4642|
| 10:  2.2634 -  2.1856 1.00   1338  153 0.1370 0.2028      5.1087      5.3565|
| 11:  2.1856 -  2.1174 0.98   1315  147 0.1337 0.2050      5.0842       5.419|
| 12:  2.1174 -  2.0570 0.98   1316  143 0.1406 0.2222      5.0342      5.2928|
| 13:  2.0570 -  2.0030 0.83   1123  122 0.1411 0.1917      4.9596      5.1443|
| 14:  2.0030 -  1.9542 0.19    258   29 0.1257 0.1955      4.8355      5.1392|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1989 -  4.6674  1449   161  0.93  10.11   0.97     0.94       8217.42|
|  2:  4.6674 -  3.7225  1398   156  0.95   8.96   1.02     1.00      10645.11|
|  3:  3.7225 -  3.2573  1365   151  0.91  13.89   1.05     1.05      13132.94|
|  4:  3.2573 -  2.9619  1363   154  0.88  17.85   1.03     1.00      14554.40|
|  5:  2.9619 -  2.7509  1352   149  0.87  19.35   1.02     0.99      11812.79|
|  6:  2.7509 -  2.5896  1344   148  0.86  20.19   1.00     0.96       9809.18|
|  7:  2.5896 -  2.4604  1356   150  0.88  18.94   1.01     0.98       8737.50|
|  8:  2.4604 -  2.3537  1313   150  0.86  20.17   1.01     0.98       8042.42|
|  9:  2.3537 -  2.2634  1340   146  0.86  20.18   1.01     0.94       7389.66|
| 10:  2.2634 -  2.1856  1338   153  0.87  19.52   1.02     0.98       6194.92|
| 11:  2.1856 -  2.1174  1315   147  0.87  19.63   1.00     0.95       5950.53|
| 12:  2.1174 -  2.0570  1316   143  0.87  20.13   1.01     1.00       5635.83|
| 13:  2.0570 -  2.0030  1123   122  0.86  20.78   1.00     0.97       4892.58|
| 14:  2.0030 -  1.9542   258    29  0.90  16.83   0.99     0.97       3637.21|
|alpha:            min =        0.94 max =            1.05 mean =         0.98|
|beta:             min =     3637.21 max =        14554.40 mean =      8847.45|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.92 mean =        17.53|
|phase err.(test): min =        0.00 max =           90.00 mean =        16.92|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1329   r_free= 0.1865   ksol= 0.32   Bsol= 63.69   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.18,-2.83,-1.01,-0.00,-0.00,-0.00); trace/3= -2.01                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.305495                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.20 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1329   r_free= 0.1865   ksol= 0.32   Bsol= 63.69   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.18,-2.83,-1.01,-0.00,-0.00,-0.00); trace/3= -2.01                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.305495                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1989 -  4.6674 0.99   1449  161 0.1009 0.1388      5.4157      5.6449|
|  2:  4.6674 -  3.7225 0.99   1398  156 0.0895 0.1243      5.5016       5.744|
|  3:  3.7225 -  3.2573 0.99   1365  151 0.1232 0.1737      5.5822      5.8753|
|  4:  3.2573 -  2.9619 0.99   1363  154 0.1524 0.2021      5.6179      5.7923|
|  5:  2.9619 -  2.7509 0.99   1352  149 0.1590 0.2150      5.4893      5.7466|
|  6:  2.7509 -  2.5896 0.99   1344  148 0.1517 0.2231      5.3674      5.5771|
|  7:  2.5896 -  2.4604 0.99   1356  150 0.1493 0.2016      5.3159      5.4963|
|  8:  2.4604 -  2.3537 0.98   1313  150 0.1503 0.1994      5.2614      5.4956|
|  9:  2.3537 -  2.2634 0.98   1340  146 0.1486 0.2179       5.227      5.4635|
| 10:  2.2634 -  2.1856 1.00   1338  153 0.1370 0.2030      5.1089      5.3579|
| 11:  2.1856 -  2.1174 0.98   1315  147 0.1336 0.2052      5.0842      5.4195|
| 12:  2.1174 -  2.0570 0.98   1316  143 0.1407 0.2223      5.0346      5.2934|
| 13:  2.0570 -  2.0030 0.83   1123  122 0.1411 0.1914      4.9596      5.1439|
| 14:  2.0030 -  1.9542 0.19    258   29 0.1258 0.1957      4.8352      5.1381|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1989 -  4.6674  1449   161  0.93  10.09   0.97     0.94       8193.03|
|  2:  4.6674 -  3.7225  1398   156  0.95   8.94   1.02     1.00      10606.03|
|  3:  3.7225 -  3.2573  1365   151  0.91  13.84   1.05     1.04      13077.68|
|  4:  3.2573 -  2.9619  1363   154  0.88  17.83   1.02     1.00      14526.65|
|  5:  2.9619 -  2.7509  1352   149  0.87  19.34   1.01     0.99      11802.36|
|  6:  2.7509 -  2.5896  1344   148  0.86  20.20   0.99     0.95       9813.57|
|  7:  2.5896 -  2.4604  1356   150  0.88  18.93   1.00     0.97       8743.14|
|  8:  2.4604 -  2.3537  1313   150  0.86  20.18   1.00     0.97       8053.39|
|  9:  2.3537 -  2.2634  1340   146  0.86  20.19   0.99     0.93       7396.96|
| 10:  2.2634 -  2.1856  1338   153  0.87  19.53   1.00     0.96       6201.35|
| 11:  2.1856 -  2.1174  1315   147  0.87  19.64   0.99     0.94       5959.93|
| 12:  2.1174 -  2.0570  1316   143  0.87  20.13   1.00     0.98       5642.61|
| 13:  2.0570 -  2.0030  1123   122  0.86  20.78   0.98     0.96       4893.46|
| 14:  2.0030 -  1.9542   258    29  0.90  16.79   0.97     0.95       3628.93|
|alpha:            min =        0.93 max =            1.04 mean =         0.97|
|beta:             min =     3628.93 max =        14526.65 mean =      8838.90|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.85 mean =        17.52|
|phase err.(test): min =        0.00 max =           89.98 mean =        16.92|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.836)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    114.42  18.91    None  None   None       |
|    all(noH): 2823   0      0.00    114.42  18.91    None  None   None       |
|    Sol.    : 438    0      6.98    103.83  48.49    None  None   None       |
|    Mac.    : 2385   0      0.00    114.42  13.48    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -  11.445: 1298   |   5:    57.212 -  68.654:   81        |
|      1:    11.445 -  22.887:  921   |   6:    68.654 -  80.096:   66        |
|      2:    22.887 -  34.328:  206   |   7:    80.096 -  91.538:   23        |
|      3:    34.328 -  45.770:  105   |   8:    91.538 - 102.979:   10        |
|      4:    45.770 -  57.212:  110   |   9:   102.979 - 114.421:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 346         
Filter by distance & map next to the model:
   mapped sites are within: 0.609 - 5.773
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 343 from: 346
   mapped sites are within: 0.709 - 5.773

peak=    7.692 closest distance to " O   HOH Z 390 " =    1.296
peak=    6.372 closest distance to " O   HOH Z 245 " =    1.328
peak=    6.328 closest distance to " O   HOH Z 159 " =    1.000
peak=    6.085 closest distance to " O   HOH Z 385 " =    1.460
peak=    5.795 closest distance to " O   HOH Z 431 " =    1.819
peak=    5.367 closest distance to " O   HOH Z  65 " =    1.574
peak=    5.258 closest distance to " NE2 GLN A  11 " =    1.368
peak=    5.185 closest distance to " O   HOH Z 417 " =    2.518
peak=    5.163 closest distance to " O   HOH Z 222 " =    1.280
peak=    5.152 closest distance to " O   HOH Z 399 " =    0.869
peak=    5.094 closest distance to " CB  SER A 216 " =    1.096
peak=    4.997 closest distance to " O   HOH Z 424 " =    1.980
peak=    4.974 closest distance to " CG  PRO A  90 " =    1.281
peak=    4.972 closest distance to " CB  PRO A  54 " =    1.469
peak=    4.922 closest distance to " O   HOH Z  57 " =    2.487
peak=    4.888 closest distance to " O   HOH Z 139 " =    1.592
peak=    4.852 closest distance to " O   HOH Z 236 " =    2.350
peak=    4.817 closest distance to " O   HOH Z 403 " =    1.394
peak=    4.762 closest distance to " O   PRO A 198 " =    1.292
peak=    4.709 closest distance to " O   HOH Z 293 " =    1.532
peak=    4.701 closest distance to " O   HOH Z 142 " =    1.866
peak=    4.680 closest distance to " O   HOH Z 126 " =    2.337
peak=    4.669 closest distance to " CB  PRO A  54 " =    1.191
peak=    4.618 closest distance to " CB  ASP A 124 " =    0.960
peak=    4.603 closest distance to " O   HOH Z 105 " =    1.309
peak=    4.586 closest distance to " O   HOH Z 375 " =    1.093
peak=    4.574 closest distance to " NZ BLYS A 290 " =    1.074
peak=    4.572 closest distance to " O   HOH Z 130 " =    0.858
peak=    4.549 closest distance to " CB  GLN A 223 " =    1.512
peak=    4.503 closest distance to " O   HOH Z 427 " =    2.280
peak=    4.479 closest distance to " O   HOH Z  29 " =    1.219
peak=    4.467 closest distance to " CG  PRO A 280 " =    0.929
peak=    4.455 closest distance to " O   HOH Z  59 " =    1.730
peak=    4.452 closest distance to " O   HOH Z  77 " =    1.239
peak=    4.444 closest distance to " CA  TYR A  30 " =    1.056
peak=    4.441 closest distance to " NH1AARG A 145 " =    1.143
peak=    4.426 closest distance to " O   HOH Z 361 " =    1.574
peak=    4.405 closest distance to " O   HOH Z  46 " =    1.109
peak=    4.402 closest distance to " O   HOH Z  66 " =    1.192
peak=    4.370 closest distance to " O   HOH Z  63 " =    1.713
peak=    4.363 closest distance to " N   GLN A 278 " =    1.067
peak=    4.355 closest distance to " O   HOH Z 232 " =    2.085
peak=    4.354 closest distance to " O   HOH Z 211 " =    1.484
peak=    4.328 closest distance to " O   HOH Z 316 " =    3.074
peak=    4.324 closest distance to " O   HOH Z 158 " =    1.359
peak=    4.305 closest distance to " O   HOH Z 145 " =    2.393
peak=    4.304 closest distance to " O   HOH Z 225 " =    1.755
peak=    4.251 closest distance to " O   HOH Z 427 " =    1.182
peak=    4.251 closest distance to " CG  PRO A 213 " =    1.324
peak=    4.223 closest distance to " O   HOH Z   9 " =    1.510
peak=    4.208 closest distance to " O   HOH Z 369 " =    1.780
peak=    4.168 closest distance to " O   HOH Z  49 " =    1.353
peak=    4.156 closest distance to " CE3 TRP A 274 " =    1.477
peak=    4.116 closest distance to " O   HOH Z 120 " =    0.995
peak=    4.115 closest distance to " CB  TRP A 266 " =    0.936
peak=    4.111 closest distance to " CG2 ILE A 120 " =    1.073
peak=    4.098 closest distance to " O   HOH Z 258 " =    1.228
peak=    4.089 closest distance to " O   HOH Z 414 " =    1.658
peak=    4.067 closest distance to " O   HOH Z 392 " =    1.383
peak=    4.064 closest distance to " O   HOH Z  11 " =    1.169
peak=    4.046 closest distance to " CG2 THR A 221 " =    1.253
peak=    4.036 closest distance to " CB  ASN A 148 " =    1.307
peak=    4.033 closest distance to " CB  SER A  63 " =    1.430
peak=    4.003 closest distance to " O   HOH Z 133 " =    1.240
peak=    4.003 closest distance to " O   HOH Z 126 " =    1.426
peak=    3.994 closest distance to " O   HOH Z  57 " =    1.217
peak=    3.985 closest distance to " CB  GLU A 128 " =    1.012
peak=    3.981 closest distance to " CG  PRO A 198 " =    1.308
peak=    3.971 closest distance to " CB  SER A   3 " =    1.478
peak=    3.970 closest distance to " O   HOH Z 418 " =    1.009
peak=    3.956 closest distance to " NZ  LYS A 117 " =    1.166
peak=    3.944 closest distance to " CB  ARG A 275 " =    1.138
peak=    3.935 closest distance to " O   HOH Z 422 " =    0.876
peak=    3.931 closest distance to " CB  VAL A 202 " =    1.573
peak=    3.915 closest distance to " O   HOH Z 298 " =    2.032
peak=    3.915 closest distance to " CB  LYS A 290 " =    0.889
peak=    3.899 closest distance to " O   HOH Z 437 " =    2.168
peak=    3.892 closest distance to " O   HOH Z 111 " =    1.655
peak=    3.885 closest distance to " O   HOH Z 424 " =    1.356
peak=    3.882 closest distance to " O   HOH Z 352 " =    1.596
peak=    3.876 closest distance to " O   HOH Z 423 " =    2.044
peak=    3.871 closest distance to " N   TYR A  15 " =    1.063
peak=    3.871 closest distance to " CD BLYS A 290 " =    1.123
peak=    3.865 closest distance to " O   HOH Z  27 " =    1.021
peak=    3.863 closest distance to " CG  LEU A 167 " =    1.281
peak=    3.861 closest distance to " O   HOH Z 393 " =    1.369
peak=    3.852 closest distance to " O   HOH Z 380 " =    1.909
peak=    3.846 closest distance to " O   HOH Z  69 " =    1.142
peak=    3.846 closest distance to " CB  TRP A 179 " =    1.459
peak=    3.842 closest distance to " NZ  LYS A 119 " =    2.492
peak=    3.836 closest distance to " O   HOH Z  97 " =    1.385
peak=    3.827 closest distance to " O   HOH Z  91 " =    2.393
peak=    3.824 closest distance to " CB  SER A 276 " =    1.153
peak=    3.820 closest distance to " O   HOH Z 295 " =    1.128
peak=    3.812 closest distance to " O   HOH Z  58 " =    1.822
peak=    3.810 closest distance to " O   HOH Z 193 " =    1.892
peak=    3.806 closest distance to " O   HOH Z  61 " =    1.753
peak=    3.792 closest distance to " CB  ALA A 114 " =    1.003
peak=    3.787 closest distance to " CZ  PHE A  38 " =    1.276
peak=    3.785 closest distance to " O   HOH Z  69 " =    1.738
peak=    3.783 closest distance to " O   HOH Z 358 " =    1.276
peak=    3.781 closest distance to " O   HOH Z 239 " =    1.574
peak=    3.777 closest distance to " CA  ALA A  51 " =    1.098
peak=    3.775 closest distance to " O   HOH Z  88 " =    3.872
peak=    3.766 closest distance to " O   HOH Z 426 " =    1.041
peak=    3.762 closest distance to " N   GLU A   2 " =    1.485
peak=    3.759 closest distance to " CA  ARG A 102 " =    1.082
peak=    3.737 closest distance to " CA  ILE A 234 " =    1.116
peak=    3.732 closest distance to " O   HOH Z  44 " =    1.921
peak=    3.727 closest distance to " OE1 GLN A 240 " =    1.600
peak=    3.722 closest distance to " O   HOH Z 416 " =    1.384
peak=    3.718 closest distance to " O   HOH Z  39 " =    1.188
peak=    3.714 closest distance to " OE1 GLU A   2 " =    2.165
peak=    3.711 closest distance to " CA  ALA A 160 " =    0.906
peak=    3.710 closest distance to " O   HOH Z 201 " =    1.997
peak=    3.709 closest distance to " O   HOH Z  78 " =    1.719
peak=    3.708 closest distance to " O   HOH Z 104 " =    1.769
peak=    3.691 closest distance to " CD2 TRP A 179 " =    2.082
peak=    3.687 closest distance to " CG  ARG A 159 " =    0.840
peak=    3.685 closest distance to " CZ3 TRP A 266 " =    1.124
peak=    3.685 closest distance to " O   HOH Z 359 " =    1.344
peak=    3.683 closest distance to " CA  ARG A  36 " =    1.261
peak=    3.663 closest distance to " OE1 GLN A  77 " =    1.192
peak=    3.659 closest distance to " CE  MET A  93 " =    1.513
peak=    3.656 closest distance to " CB  GLN A 183 " =    1.168
peak=    3.655 closest distance to " ND2BASN A 224 " =    0.931
peak=    3.651 closest distance to " O   HOH Z 214 " =    1.237
peak=    3.637 closest distance to " CD  LYS A 166 " =    1.580
peak=    3.636 closest distance to " O   HOH Z 389 " =    1.687
peak=    3.634 closest distance to " CB  GLU A 152 " =    1.130
peak=    3.632 closest distance to " CD  ARG A 159 " =    0.849
peak=    3.628 closest distance to " CG2 ILE A  20 " =    1.673
peak=    3.624 closest distance to " CB  GLN A  89 " =    1.208
peak=    3.617 closest distance to " O   HOH Z 276 " =    1.221
peak=    3.598 closest distance to " O   HOH Z  30 " =    1.890
peak=    3.596 closest distance to " O   HOH Z  44 " =    2.727
peak=    3.587 closest distance to " O   HOH Z 106 " =    3.978
peak=    3.581 closest distance to " O   HOH Z  92 " =    1.239
peak=    3.578 closest distance to " ND2 ASN A  60 " =    2.874
peak=    3.574 closest distance to " O   HOH Z 128 " =    2.467
peak=    3.573 closest distance to " NE2 GLN A  73 " =    1.593
peak=    3.567 closest distance to " O   HOH Z 258 " =    1.959
peak=    3.563 closest distance to " CG2 VAL A 268 " =    0.889
peak=    3.557 closest distance to " OG ASER A 212 " =    1.441
peak=    3.550 closest distance to " CB  LEU A 228 " =    1.310
peak=    3.547 closest distance to " CA  GLU A 152 " =    1.032
peak=    3.546 closest distance to " CB  ASN A 187 " =    0.959
peak=    3.540 closest distance to " NE1 TRP A 274 " =    1.045
peak=    3.535 closest distance to " CB  THR A 157 " =    1.108
peak=    3.534 closest distance to " O   HOH Z 422 " =    2.507
peak=    3.534 closest distance to " O   HOH Z 389 " =    1.339
peak=    3.534 closest distance to " CG2BVAL A  41 " =    1.109
peak=    3.531 closest distance to " O   TYR A 116 " =    1.266
peak=    3.531 closest distance to " O   HOH Z 217 " =    2.931
peak=    3.530 closest distance to " CG2 VAL A 257 " =    0.902
peak=    3.521 closest distance to " CE3 TRP A 150 " =    1.214
peak=    3.519 closest distance to " CB  TRP A 150 " =    0.937
peak=    3.519 closest distance to " O   HOH Z 236 " =    1.523
peak=    3.509 closest distance to " N   VAL A 296 " =    1.843
peak=    3.508 closest distance to " CB  ASN A  39 " =    0.967
peak=    3.506 closest distance to " O  BHOH Z  74 " =    1.325
peak=    3.501 closest distance to " CD  ARG A 195 " =    3.475
peak=    3.493 closest distance to " OG1 THR A 221 " =    1.245
peak=    3.493 closest distance to " CG2 THR A 279 " =    0.940
peak=    3.492 closest distance to " CB  SER A 210 " =    1.047
peak=    3.492 closest distance to " O   HOH Z   7 " =    2.868
peak=    3.489 closest distance to " OD2 ASP A 286 " =    2.667
peak=    3.485 closest distance to " O   HOH Z 222 " =    1.994
peak=    3.484 closest distance to " O   HOH Z 369 " =    1.252
peak=    3.479 closest distance to " O   HOH Z 411 " =    3.204
peak=    3.478 closest distance to " O   HOH Z  17 " =    1.879
peak=    3.473 closest distance to " N   PHE A 155 " =    1.453
peak=    3.470 closest distance to " CD  ARG A  66 " =    2.205
peak=    3.465 closest distance to " CG  PRO A 243 " =    1.093
peak=    3.457 closest distance to " O   HOH Z 171 " =    1.765
peak=    3.447 closest distance to " O   HOH Z 373 " =    1.460
peak=    3.440 closest distance to " O   HOH Z 207 " =    2.284
peak=    3.437 closest distance to " O   HOH Z 371 " =    3.026
peak=    3.436 closest distance to " CB  MET A 105 " =    1.448
peak=    3.436 closest distance to " CA  THR A 264 " =    0.816
peak=    3.435 closest distance to " O   HOH Z 222 " =    2.370
peak=    3.432 closest distance to " CA  ASN A 127 " =    1.113
peak=    3.430 closest distance to " CB  GLU A 277 " =    3.651
peak=    3.430 closest distance to " O   HOH Z 119 " =    4.134
peak=    3.430 closest distance to " CB  MET A  47 " =    1.088
peak=    3.428 closest distance to " CB  ASN A  60 " =    0.999
peak=    3.423 closest distance to " CA  ARG A 159 " =    1.233
peak=    3.422 closest distance to " CB  ALA A 114 " =    1.445
peak=    3.412 closest distance to " C   GLN A  73 " =    1.047
peak=    3.410 closest distance to " CB  ASP A  50 " =    1.166
peak=    3.409 closest distance to " CB  ASP A 132 " =    3.928
peak=    3.409 closest distance to " CG  GLN A 278 " =    3.882
peak=    3.407 closest distance to " OG BSER A 134 " =    2.806
peak=    3.403 closest distance to " O   HOH Z 368 " =    3.674
peak=    3.403 closest distance to " O   HOH Z 153 " =    3.645
peak=    3.397 closest distance to " ND1 HIS A  81 " =    1.629
peak=    3.396 closest distance to " O   HOH Z 146 " =    1.583
peak=    3.390 closest distance to " N   CYS A 260 " =    0.906
peak=    3.382 closest distance to " OD1 ASN A 217 " =    1.497
peak=    3.380 closest distance to " OD1 ASP A 238 " =    0.986
peak=    3.377 closest distance to " CA  ARG A 195 " =    1.440
peak=    3.377 closest distance to " CB  LYS A 117 " =    1.235
peak=    3.373 closest distance to " O   HOH Z 394 " =    1.693
peak=    3.362 closest distance to " OG BSER A 210 " =    1.243
peak=    3.357 closest distance to " O   HOH Z 132 " =    2.341
peak=    3.356 closest distance to " O   HOH Z  53 " =    2.248
peak=    3.354 closest distance to " N   ALA A 292 " =    1.164
peak=    3.352 closest distance to " OG BSER A 212 " =    2.706
peak=    3.351 closest distance to " OG  SER A  26 " =    1.582
peak=    3.348 closest distance to " CD1 ILE A  33 " =    1.766
peak=    3.345 closest distance to " OG BSER A 258 " =    0.973
peak=    3.343 closest distance to " CE3 TRP A  85 " =    0.926
peak=    3.341 closest distance to " CA  SER A  95 " =    0.948
peak=    3.340 closest distance to " O   HOH Z 167 " =    1.880
peak=    3.333 closest distance to " O   HOH Z 115 " =    1.801
peak=    3.333 closest distance to " CG  GLN A  89 " =    1.560
peak=    3.332 closest distance to " N   ALA A   1 " =    2.146
peak=    3.331 closest distance to " CB  MET A  40 " =    0.729
peak=    3.328 closest distance to " CA  PHE A 283 " =    1.333
peak=    3.326 closest distance to " CA  GLY A 267 " =    1.264
peak=    3.326 closest distance to " O   HOH Z 425 " =    2.095
peak=    3.323 closest distance to " O   HOH Z 390 " =    2.569
peak=    3.321 closest distance to " O   HOH Z 280 " =    1.874
peak=    3.321 closest distance to " CB  THR A  31 " =    1.557
peak=    3.320 closest distance to " CE AMET A  47 " =    1.366
peak=    3.319 closest distance to " CG  GLU A 277 " =    1.990
peak=    3.317 closest distance to " CB  PHE A 225 " =    1.452
peak=    3.317 closest distance to " O   HOH Z 112 " =    1.223
peak=    3.316 closest distance to " CB  PRO A  90 " =    1.134
peak=    3.313 closest distance to " CA  MET A 105 " =    0.858
peak=    3.304 closest distance to " CA  LEU A 282 " =    1.068
peak=    3.300 closest distance to " O   HOH Z 154 " =    1.965
peak=    3.299 closest distance to " O   HOH Z 287 " =    2.003
peak=    3.298 closest distance to " O   HOH Z 425 " =    2.156
peak=    3.294 closest distance to " O   HOH Z 172 " =    2.124
peak=    3.291 closest distance to " O   HOH Z 284 " =    1.371
peak=    3.290 closest distance to " O   HOH Z 302 " =    1.493
peak=    3.289 closest distance to " CB  ALA A  10 " =    0.997
peak=    3.287 closest distance to " CA  VAL A 125 " =    1.070
peak=    3.287 closest distance to " O   HOH Z 156 " =    2.775
peak=    3.287 closest distance to " O   HOH Z   1 " =    1.519
peak=    3.286 closest distance to " CA  SER A  12 " =    1.637
peak=    3.280 closest distance to " O   HOH Z 385 " =    3.492
peak=    3.280 closest distance to " CD1 PHE A 283 " =    1.024
peak=    3.276 closest distance to " OD1 ASP A 200 " =    1.577
peak=    3.276 closest distance to " O   HOH Z  67 " =    1.770
peak=    3.275 closest distance to " CB  ASP A 200 " =    0.933
peak=    3.275 closest distance to " CG2 VAL A 232 " =    0.989
peak=    3.272 closest distance to " OG  SER A  22 " =    3.043
peak=    3.272 closest distance to " CB  VAL A 265 " =    1.377
peak=    3.271 closest distance to " CB  ARG A  79 " =    1.083
peak=    3.270 closest distance to " O   HOH Z 193 " =    2.066
peak=    3.266 closest distance to " CA  SER A  87 " =    1.061
peak=    3.262 closest distance to " CB  GLU A 277 " =    1.095
peak=    3.262 closest distance to " CB  TRP A 274 " =    1.322
peak=    3.256 closest distance to " O   HOH Z 175 " =    3.645
peak=    3.254 closest distance to " O   HOH Z 251 " =    1.452
peak=    3.250 closest distance to " O   HOH Z 357 " =    1.854
peak=    3.249 closest distance to " C   VAL A 153 " =    1.105
peak=    3.249 closest distance to " CZ  PHE A 192 " =    0.915
peak=    3.249 closest distance to " CA  ALA A 180 " =    1.216
peak=    3.241 closest distance to " CB  ARG A 156 " =    1.067
peak=    3.241 closest distance to " O   HOH Z 345 " =    1.953
peak=    3.241 closest distance to " OG1 THR A 221 " =    1.535
peak=    3.240 closest distance to " CE2 PHE A  16 " =    0.867
peak=    3.239 closest distance to " O   HOH Z 143 " =    1.265
peak=    3.237 closest distance to " C   ASN A 209 " =    1.780
peak=    3.235 closest distance to " O   HOH Z  68 " =    1.725
peak=    3.235 closest distance to " NZ  LYS A 119 " =    1.429
peak=    3.235 closest distance to " CG  GLN A  11 " =    2.158
peak=    3.234 closest distance to " CA  GLY A 196 " =    0.997
peak=    3.234 closest distance to " CB  ALA A  43 " =    0.839
peak=    3.233 closest distance to " NH2 ARG A 269 " =    1.170
peak=    3.233 closest distance to " O   HOH Z 280 " =    2.944
peak=    3.233 closest distance to " NE  ARG A  66 " =    3.302
peak=    3.232 closest distance to " N   SER A 271 " =    1.098
peak=    3.229 closest distance to " O   HOH Z  50 " =    1.656
peak=    3.226 closest distance to " O   HOH Z 378 " =    1.017
peak=    3.225 closest distance to " O   HOH Z 303 " =    1.015
peak=    3.223 closest distance to " O   HOH Z 311 " =    1.395
peak=    3.222 closest distance to " CD  GLN A  58 " =    5.773
peak=    3.216 closest distance to " CA  ALA A 292 " =    0.936
peak=    3.216 closest distance to " CA  ASN A  74 " =    1.359
peak=    3.213 closest distance to " CA  PRO A  54 " =    0.981
peak=    3.213 closest distance to " CD  ARG A 138 " =    0.842
peak=    3.213 closest distance to " O   HOH Z 189 " =    2.801
peak=    3.213 closest distance to " CZ  PHE A 218 " =    1.213
peak=    3.212 closest distance to " OG BSER A  99 " =    2.261
peak=    3.212 closest distance to " CD  ARG A 269 " =    0.980
peak=    3.208 closest distance to " CG2 ILE A 234 " =    0.934
peak=    3.207 closest distance to " O   HOH Z 130 " =    2.009
peak=    3.207 closest distance to " O   HOH Z  40 " =    2.097
peak=    3.206 closest distance to " O   THR A 251 " =    1.251
peak=    3.204 closest distance to " O   HOH Z 408 " =    1.672
peak=    3.202 closest distance to " O   HOH Z  32 " =    2.291
peak=    3.197 closest distance to " CB  THR A 235 " =    0.934
peak=    3.196 closest distance to " O   HOH Z 299 " =    2.926
peak=    3.192 closest distance to " CB  TYR A 116 " =    1.283
peak=    3.192 closest distance to " CB  PHE A  61 " =    1.359
peak=    3.189 closest distance to " O   GLN A 240 " =    1.743
peak=    3.189 closest distance to " O   HOH Z 368 " =    1.825
peak=    3.188 closest distance to " O   HOH Z 127 " =    1.033
peak=    3.188 closest distance to " CE1 PHE A  61 " =    2.002
peak=    3.184 closest distance to " O   HOH Z 272 " =    1.855
peak=    3.183 closest distance to " O   HOH Z 425 " =    1.122
peak=    3.179 closest distance to " OD1 ASP A 171 " =    1.292
peak=    3.173 closest distance to " O   HOH Z 214 " =    1.830
peak=    3.169 closest distance to " O   HOH Z 119 " =    1.463
peak=    3.168 closest distance to " CG2 VAL A 202 " =    1.310
peak=    3.167 closest distance to " O   HOH Z 365 " =    2.643
peak=    3.166 closest distance to " O   HOH Z 218 " =    1.472
peak=    3.164 closest distance to " O   HOH Z 418 " =    1.693
peak=    3.161 closest distance to " O   HOH Z 424 " =    3.141
peak=    3.155 closest distance to " O   MET A 105 " =    1.698
peak=    3.153 closest distance to " N   ARG A  66 " =    1.017
peak=    3.145 closest distance to " O   HOH Z 415 " =    1.140
peak=    3.139 closest distance to " O   THR A 220 " =    1.707
peak=    3.135 closest distance to " CA  GLU A  46 " =    0.744
peak=    3.134 closest distance to " CD1 LEU A 300 " =    1.151
peak=    3.133 closest distance to " NH2AARG A 190 " =    1.707
peak=    3.133 closest distance to " O   HOH Z 155 " =    1.677
peak=    3.130 closest distance to " CZ3 TRP A 123 " =    1.547
peak=    3.125 closest distance to " CB  VAL A 230 " =    0.813
peak=    3.125 closest distance to " CB  LEU A 237 " =    0.858
peak=    3.124 closest distance to " O   HOH Z 183 " =    1.438
peak=    3.121 closest distance to " O   HOH Z 407 " =    1.693
peak=    3.120 closest distance to " O   VAL A  72 " =    0.998
peak=    3.112 closest distance to " CG1 ILE A 151 " =    1.166
peak=    3.111 closest distance to " NE2 GLN A  58 " =    4.257
peak=    3.109 closest distance to " CB  ARG A 156 " =    1.240
peak=    3.102 closest distance to " O   ASN A  74 " =    1.626
peak=    3.101 closest distance to " NH1BARG A 145 " =    1.266
peak=    3.094 closest distance to " N   ILE A  33 " =    1.110
peak=    3.091 closest distance to " CB  ALA A  84 " =    0.709
peak=    3.082 closest distance to " O   ALA A 158 " =    1.535
peak=    3.078 closest distance to " CH2 TRP A 150 " =    1.122
peak=    3.072 closest distance to " O   HOH Z   9 " =    2.290
peak=    3.068 closest distance to " O   HOH Z 147 " =    1.423
peak=    3.060 closest distance to " CD  ARG A  24 " =    1.347
peak=    3.054 closest distance to " O   HOH Z 350 " =    1.638
peak=    3.046 closest distance to " O   HOH Z 421 " =    2.861
peak=    3.034 closest distance to " O   HOH Z  55 " =    1.773
peak=    3.011 closest distance to " O   HOH Z 104 " =    1.893

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 214         
Filter by distance & map next to the model:
   mapped sites are within: 0.821 - 5.924
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 214 from: 214
   mapped sites are within: 0.821 - 5.924

peak=   -4.544 closest distance to " OD1 ASP A 191 " =    1.829
peak=   -4.519 closest distance to " CD  LYS A 166 " =    2.514
peak=   -4.381 closest distance to " CD  ARG A  14 " =    3.296
peak=   -4.363 closest distance to " O   PRO A 198 " =    1.207
peak=   -4.354 closest distance to " CB  PRO A 243 " =    2.508
peak=   -4.335 closest distance to " O   HOH Z  28 " =    1.090
peak=   -4.124 closest distance to " O   HOH Z 111 " =    1.716
peak=   -4.116 closest distance to " CD1 TRP A 179 " =    1.208
peak=   -4.115 closest distance to " N   THR A 157 " =    1.690
peak=   -4.070 closest distance to " CG  MET A 105 " =    0.979
peak=   -4.058 closest distance to " O   HOH Z 163 " =    1.497
peak=   -4.024 closest distance to " OG BSER A 134 " =    1.750
peak=   -4.009 closest distance to " O   HOH Z  60 " =    1.534
peak=   -4.007 closest distance to " N   ALA A  43 " =    2.561
peak=   -4.004 closest distance to " OE1 GLU A  44 " =    1.858
peak=   -3.998 closest distance to " N   LEU A 282 " =    2.360
peak=   -3.972 closest distance to " O   HOH Z 231 " =    0.923
peak=   -3.963 closest distance to " O   HOH Z 404 " =    1.170
peak=   -3.865 closest distance to " C   VAL A  72 " =    0.926
peak=   -3.861 closest distance to " O   HOH Z 242 " =    1.536
peak=   -3.838 closest distance to " O   HOH Z  24 " =    0.907
peak=   -3.828 closest distance to " CB  ASP A  27 " =    2.516
peak=   -3.798 closest distance to " CB  ALA A 227 " =    2.305
peak=   -3.798 closest distance to " NE2 GLN A  55 " =    0.869
peak=   -3.776 closest distance to " O   HOH Z 185 " =    1.996
peak=   -3.766 closest distance to " N   ASP A 171 " =    2.477
peak=   -3.763 closest distance to " O   HOH Z 313 " =    1.317
peak=   -3.760 closest distance to " CB  ALA A   9 " =    2.457
peak=   -3.759 closest distance to " O   PHE A 218 " =    1.548
peak=   -3.758 closest distance to " O   HOH Z  39 " =    0.917
peak=   -3.744 closest distance to " O   ILE A  49 " =    1.568
peak=   -3.738 closest distance to " CG1 VAL A 265 " =    2.459
peak=   -3.738 closest distance to " CE2 TYR A  30 " =    2.581
peak=   -3.727 closest distance to " ND2 ASN A 209 " =    1.852
peak=   -3.724 closest distance to " OG  SER A  32 " =    0.907
peak=   -3.703 closest distance to " O   GLY A  80 " =    2.499
peak=   -3.699 closest distance to " CG  GLN A  88 " =    0.850
peak=   -3.698 closest distance to " CB  ALA A 291 " =    2.049
peak=   -3.691 closest distance to " CG  ARG A 219 " =    2.388
peak=   -3.679 closest distance to " O   HOH Z 385 " =    1.227
peak=   -3.677 closest distance to " O   HOH Z 198 " =    1.990
peak=   -3.674 closest distance to " O   HOH Z 348 " =    1.982
peak=   -3.670 closest distance to " O   HOH Z 323 " =    2.138
peak=   -3.668 closest distance to " O   ALA A  10 " =    1.713
peak=   -3.663 closest distance to " CE3 TRP A 179 " =    1.373
peak=   -3.660 closest distance to " CB  GLN A  55 " =    1.321
peak=   -3.656 closest distance to " O   ILE A 106 " =    2.070
peak=   -3.655 closest distance to " OG  SER A  63 " =    1.452
peak=   -3.647 closest distance to " CB  CYS A 254 " =    1.802
peak=   -3.643 closest distance to " OG  SER A  97 " =    2.072
peak=   -3.635 closest distance to " CD1 TYR A 214 " =    1.570
peak=   -3.627 closest distance to " CZ  ARG A  36 " =    1.511
peak=   -3.620 closest distance to " O   HOH Z 102 " =    1.837
peak=   -3.603 closest distance to " O   GLN A 240 " =    3.107
peak=   -3.600 closest distance to " CG1BVAL A  41 " =    2.740
peak=   -3.599 closest distance to " CG2 VAL A 189 " =    1.971
peak=   -3.596 closest distance to " O   ALA A   1 " =    1.191
peak=   -3.594 closest distance to " O   SER A  22 " =    2.849
peak=   -3.592 closest distance to " NH2 ARG A 219 " =    2.071
peak=   -3.592 closest distance to " CG1 VAL A  78 " =    2.420
peak=   -3.577 closest distance to " CZ2 TRP A 274 " =    0.936
peak=   -3.577 closest distance to " OE1 GLN A  88 " =    1.017
peak=   -3.574 closest distance to " NZ  LYS A 166 " =    1.350
peak=   -3.564 closest distance to " CA  GLY A 241 " =    2.275
peak=   -3.557 closest distance to " O   HOH Z 389 " =    2.402
peak=   -3.557 closest distance to " CD  LYS A 289 " =    2.227
peak=   -3.552 closest distance to " CA  HIS A 207 " =    1.151
peak=   -3.548 closest distance to " O   HOH Z 298 " =    2.879
peak=   -3.531 closest distance to " O   HOH Z  88 " =    1.940
peak=   -3.530 closest distance to " C   PHE A  59 " =    1.128
peak=   -3.528 closest distance to " O   HOH Z 143 " =    1.102
peak=   -3.525 closest distance to " CB  TYR A  15 " =    2.005
peak=   -3.519 closest distance to " O   HOH Z 275 " =    1.582
peak=   -3.495 closest distance to " O   HOH Z 231 " =    1.874
peak=   -3.492 closest distance to " CB  SER A  62 " =    2.424
peak=   -3.476 closest distance to " O   HOH Z 114 " =    0.825
peak=   -3.475 closest distance to " CG1 VAL A 125 " =    2.299
peak=   -3.475 closest distance to " CB  ASP A 132 " =    2.523
peak=   -3.473 closest distance to " O   HOH Z  52 " =    0.887
peak=   -3.466 closest distance to " CD  GLN A 223 " =    1.550
peak=   -3.455 closest distance to " CB  ALA A 131 " =    1.798
peak=   -3.451 closest distance to " O   GLU A 152 " =    1.526
peak=   -3.450 closest distance to " CG  TRP A 266 " =    1.762
peak=   -3.442 closest distance to " OD2 ASP A 272 " =    1.628
peak=   -3.431 closest distance to " CD2 TYR A 116 " =    2.161
peak=   -3.431 closest distance to " CA  GLY A 133 " =    1.940
peak=   -3.430 closest distance to " O   ASP A 253 " =    1.718
peak=   -3.428 closest distance to " OG  SER A 206 " =    2.054
peak=   -3.427 closest distance to " O   HOH Z 138 " =    1.001
peak=   -3.424 closest distance to " O   HOH Z 165 " =    2.233
peak=   -3.423 closest distance to " O   ASN A 301 " =    1.216
peak=   -3.418 closest distance to " N   GLN A  58 " =    1.309
peak=   -3.409 closest distance to " O   HOH Z 275 " =    1.659
peak=   -3.396 closest distance to " OH  TYR A 247 " =    1.483
peak=   -3.396 closest distance to " C   ILE A 239 " =    2.022
peak=   -3.395 closest distance to " OE1 GLU A 277 " =    2.465
peak=   -3.391 closest distance to " O   HOH Z  65 " =    1.310
peak=   -3.391 closest distance to " CD  ARG A 156 " =    1.901
peak=   -3.390 closest distance to " OE1 GLN A 278 " =    1.245
peak=   -3.388 closest distance to " O   HOH Z 351 " =    1.606
peak=   -3.382 closest distance to " CA  GLY A 203 " =    2.418
peak=   -3.380 closest distance to " CG  ARG A 269 " =    2.485
peak=   -3.371 closest distance to " O   HOH Z 211 " =    1.242
peak=   -3.363 closest distance to " CD2 TYR A 293 " =    1.725
peak=   -3.361 closest distance to " N   ARG A 159 " =    1.843
peak=   -3.354 closest distance to " O   HOH Z 324 " =    0.950
peak=   -3.350 closest distance to " CB  ALA A 100 " =    2.054
peak=   -3.347 closest distance to " CB  ALA A  43 " =    2.437
peak=   -3.345 closest distance to " O   HOH Z 432 " =    3.690
peak=   -3.344 closest distance to " CZ  TYR A 169 " =    1.859
peak=   -3.343 closest distance to " O   HOH Z 251 " =    1.035
peak=   -3.331 closest distance to " OG  SER A  87 " =    1.422
peak=   -3.330 closest distance to " CG2 ILE A 151 " =    2.468
peak=   -3.328 closest distance to " O   HOH Z  27 " =    1.214
peak=   -3.321 closest distance to " CB  ASP A 171 " =    2.193
peak=   -3.318 closest distance to " O   HOH Z 270 " =    2.988
peak=   -3.314 closest distance to " O   THR A  82 " =    1.466
peak=   -3.313 closest distance to " O   PRO A 163 " =    1.851
peak=   -3.308 closest distance to " O   ASP A 162 " =    2.206
peak=   -3.304 closest distance to " O   HOH Z 166 " =    1.265
peak=   -3.298 closest distance to " CB  TRP A  85 " =    2.467
peak=   -3.298 closest distance to " O   HOH Z 384 " =    3.563
peak=   -3.295 closest distance to " CG2 VAL A 232 " =    2.089
peak=   -3.292 closest distance to " O   HOH Z 407 " =    3.280
peak=   -3.291 closest distance to " O   HOH Z 390 " =    2.607
peak=   -3.289 closest distance to " O   HOH Z 426 " =    1.567
peak=   -3.289 closest distance to " O   HOH Z  49 " =    1.205
peak=   -3.288 closest distance to " N   VAL A 202 " =    2.124
peak=   -3.287 closest distance to " ND2 ASN A 285 " =    2.227
peak=   -3.284 closest distance to " OD1 ASN A  60 " =    1.023
peak=   -3.283 closest distance to " O   HOH Z 126 " =    1.786
peak=   -3.281 closest distance to " O   HOH Z 359 " =    1.589
peak=   -3.276 closest distance to " O   HOH Z 352 " =    1.964
peak=   -3.263 closest distance to " O   HOH Z  53 " =    1.734
peak=   -3.261 closest distance to " CG2 ILE A 120 " =    0.904
peak=   -3.255 closest distance to " O   HOH Z 282 " =    4.561
peak=   -3.254 closest distance to " O   LEU A 261 " =    1.234
peak=   -3.254 closest distance to " O   HOH Z  76 " =    1.135
peak=   -3.248 closest distance to " CE  MET A  93 " =    1.915
peak=   -3.246 closest distance to " CA  GLY A 133 " =    2.154
peak=   -3.245 closest distance to " C   ASN A 285 " =    2.229
peak=   -3.245 closest distance to " OG1 THR A 264 " =    2.381
peak=   -3.244 closest distance to " CB  ASP A 132 " =    2.313
peak=   -3.242 closest distance to " CB  SER A 210 " =    1.226
peak=   -3.241 closest distance to " O   HOH Z  69 " =    1.639
peak=   -3.233 closest distance to " CB  ALA A 114 " =    2.509
peak=   -3.233 closest distance to " O   HOH Z 129 " =    3.743
peak=   -3.228 closest distance to " O   HOH Z 290 " =    1.287
peak=   -3.227 closest distance to " C   GLN A 205 " =    2.028
peak=   -3.226 closest distance to " O   HOH Z 415 " =    1.156
peak=   -3.226 closest distance to " O   HOH Z  58 " =    0.821
peak=   -3.226 closest distance to " CG  TYR A 186 " =    2.304
peak=   -3.226 closest distance to " O   HOH Z 409 " =    5.924
peak=   -3.220 closest distance to " O   LYS A  76 " =    1.300
peak=   -3.212 closest distance to " O   HOH Z 131 " =    3.943
peak=   -3.211 closest distance to " O   TRP A  70 " =    1.466
peak=   -3.209 closest distance to " O   HOH Z 166 " =    1.737
peak=   -3.208 closest distance to " O   HOH Z 208 " =    1.912
peak=   -3.207 closest distance to " O   HOH Z  35 " =    3.103
peak=   -3.201 closest distance to " CG  GLU A 128 " =    1.822
peak=   -3.201 closest distance to " CE1 HIS A  81 " =    1.254
peak=   -3.201 closest distance to " C   GLU A 236 " =    0.981
peak=   -3.200 closest distance to " O   ARG A 145 " =    1.222
peak=   -3.200 closest distance to " O   HOH Z 132 " =    4.842
peak=   -3.199 closest distance to " N   ALA A   1 " =    1.904
peak=   -3.198 closest distance to " CD2 HIS A 207 " =    1.482
peak=   -3.198 closest distance to " C   GLU A   2 " =    2.018
peak=   -3.198 closest distance to " O   HOH Z 159 " =    1.422
peak=   -3.197 closest distance to " CG  LEU A  83 " =    2.211
peak=   -3.197 closest distance to " CG2 THR A 178 " =    2.095
peak=   -3.197 closest distance to " O   HOH Z 318 " =    1.355
peak=   -3.180 closest distance to " OG  SER A 245 " =    1.426
peak=   -3.178 closest distance to " CG BLYS A 290 " =    0.930
peak=   -3.176 closest distance to " OE1 GLN A 223 " =    2.811
peak=   -3.170 closest distance to " CD2 PHE A 130 " =    2.894
peak=   -3.164 closest distance to " CG1 VAL A 265 " =    2.534
peak=   -3.161 closest distance to " CE2 TRP A  70 " =    2.390
peak=   -3.160 closest distance to " O   HOH Z 435 " =    3.263
peak=   -3.160 closest distance to " O   HOH Z 403 " =    1.179
peak=   -3.151 closest distance to " O   HOH Z  73 " =    2.383
peak=   -3.145 closest distance to " O   HOH Z  22 " =    2.253
peak=   -3.140 closest distance to " NE2 GLN A  58 " =    3.013
peak=   -3.140 closest distance to " CD2 LEU A 237 " =    2.807
peak=   -3.134 closest distance to " ND2 ASN A 187 " =    1.624
peak=   -3.134 closest distance to " O   HOH Z 264 " =    1.700
peak=   -3.133 closest distance to " C   SER A 206 " =    1.438
peak=   -3.124 closest distance to " NE2 GLN A 122 " =    1.018
peak=   -3.124 closest distance to " CD1 ILE A 199 " =    2.736
peak=   -3.124 closest distance to " O   SER A  87 " =    2.020
peak=   -3.118 closest distance to " O   ASP A  27 " =    1.965
peak=   -3.113 closest distance to " CE3 TRP A 150 " =    2.356
peak=   -3.110 closest distance to " O   HOH Z 286 " =    1.587
peak=   -3.109 closest distance to " O   HOH Z 105 " =    1.317
peak=   -3.106 closest distance to " CB  CYS A 201 " =    1.990
peak=   -3.103 closest distance to " O   HOH Z 406 " =    2.255
peak=   -3.101 closest distance to " O   HOH Z  68 " =    1.681
peak=   -3.101 closest distance to " N   ALA A   1 " =    2.983
peak=   -3.100 closest distance to " NH2AARG A 275 " =    5.656
peak=   -3.094 closest distance to " CB  GLN A  55 " =    1.086
peak=   -3.093 closest distance to " O   SER A   3 " =    2.072
peak=   -3.093 closest distance to " OD1 ASN A 301 " =    1.894
peak=   -3.092 closest distance to " O   GLY A 211 " =    1.193
peak=   -3.089 closest distance to " O   HOH Z 426 " =    2.089
peak=   -3.086 closest distance to " O   GLU A 277 " =    2.572
peak=   -3.081 closest distance to " O   HOH Z 416 " =    1.047
peak=   -3.074 closest distance to " O   HIS A  86 " =    1.055
peak=   -3.059 closest distance to " O   HOH Z 188 " =    0.910
peak=   -3.058 closest distance to " O   HOH Z  38 " =    1.393
peak=   -3.051 closest distance to " O   HOH Z 313 " =    1.593
peak=   -3.046 closest distance to " O   HOH Z 201 " =    1.714
peak=   -3.038 closest distance to " O   SER A   3 " =    1.494
peak=   -3.036 closest distance to " CG2 THR A  52 " =    3.205
peak=   -3.026 closest distance to " CD  GLN A  77 " =    1.317
peak=   -3.021 closest distance to " O   HOH Z 128 " =    2.529

================= 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    :  0.4622 0.4643   6.279456e+00   6.273130e+00
   1_bss:  0.4538 0.4591   6.274762e+00   6.266673e+00
   1_xyz:  0.3815 0.4215   6.168480e+00   6.217278e+00
   1_adp:  0.3501 0.4268   6.127725e+00   6.223796e+00
   1_occ:  0.3495 0.4264   6.126955e+00   6.223970e+00
   2_bss:  0.3504 0.4256   6.129407e+00   6.225001e+00
   2_xyz:  0.3051 0.3838   6.026274e+00   6.159146e+00
   2_adp:  0.2973 0.3784   6.012865e+00   6.146405e+00
   2_occ:  0.2972 0.3785   6.012511e+00   6.146246e+00
   3_bss:  0.2976 0.3780   6.012652e+00   6.145654e+00
   3_xyz:  0.2416 0.3109   5.828184e+00   5.991582e+00
   3_adp:  0.2155 0.2992   5.751671e+00   5.960818e+00
   3_occ:  0.2154 0.2989   5.751089e+00   5.960424e+00
   4_bss:  0.2152 0.2984   5.748488e+00   5.957532e+00
   4_xyz:  0.1734 0.2458   5.548719e+00   5.792110e+00
   4_adp:  0.1561 0.2185   5.451493e+00   5.689528e+00
   4_occ:  0.1560 0.2178   5.450235e+00   5.687903e+00
   5_bss:  0.1560 0.2173   5.447307e+00   5.684306e+00
   5_xyz:  0.1392 0.1946   5.342337e+00   5.581648e+00
   5_adp:  0.1331 0.1866   5.306108e+00   5.545405e+00
   5_occ:  0.1329 0.1864   5.305808e+00   5.545098e+00
   5_bss:  0.1329 0.1865   5.305495e+00   5.544730e+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:  0.348  52.642  -1.123   2.068  -0.474   0.000  -0.000  -0.000
   1_xyz:  0.348  52.642  -1.123   2.068  -0.474   0.000  -0.000  -0.000
   1_adp:  0.348  52.642  -1.123   2.068  -0.474   0.000  -0.000  -0.000
   1_occ:  0.348  52.642  -1.123   2.068  -0.474   0.000  -0.000  -0.000
   2_bss:  0.362  78.431  -0.769   0.472  -0.155   0.000  -0.000  -0.000
   2_xyz:  0.362  78.431  -0.769   0.472  -0.155   0.000  -0.000  -0.000
   2_adp:  0.362  78.431  -0.769   0.472  -0.155   0.000  -0.000  -0.000
   2_occ:  0.362  78.431  -0.769   0.472  -0.155   0.000  -0.000  -0.000
   3_bss:  0.353  74.696  -1.131  -0.525  -0.380  -0.000  -0.000  -0.000
   3_xyz:  0.353  74.696  -1.131  -0.525  -0.380  -0.000  -0.000  -0.000
   3_adp:  0.353  74.696  -1.131  -0.525  -0.380  -0.000  -0.000  -0.000
   3_occ:  0.353  74.696  -1.131  -0.525  -0.380  -0.000  -0.000  -0.000
   4_bss:  0.342  81.456  -1.672  -1.810  -0.580  -0.000  -0.000  -0.000
   4_xyz:  0.342  81.456  -1.672  -1.810  -0.580  -0.000  -0.000  -0.000
   4_adp:  0.342  81.456  -1.672  -1.810  -0.580  -0.000  -0.000  -0.000
   4_occ:  0.342  81.456  -1.672  -1.810  -0.580  -0.000  -0.000  -0.000
   5_bss:  0.325  70.605  -1.940  -2.554  -0.831  -0.000  -0.000  -0.000
   5_xyz:  0.325  70.605  -1.940  -2.554  -0.831  -0.000  -0.000  -0.000
   5_adp:  0.325  70.605  -1.940  -2.554  -0.831  -0.000  -0.000  -0.000
   5_occ:  0.325  70.605  -1.940  -2.554  -0.831  -0.000  -0.000  -0.000
   5_bss:  0.317  63.686  -2.179  -2.832  -1.011  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  57.174 0.4302  0.5945    72561.791
   1_bss:  56.749 0.4346  0.6100    70981.001
   1_xyz:  49.013 0.5321  0.7274    55340.696
   1_adp:  49.818 0.5217  0.7281    56812.569
   1_occ:  49.759 0.5225  0.7285    56842.793
   2_bss:  49.596 0.5245  0.7243    56658.075
   2_xyz:  43.569 0.5980  0.8167    43916.211
   2_adp:  42.150 0.6155  0.8396    42121.125
   2_occ:  42.159 0.6154  0.8390    42070.867
   3_bss:  42.044 0.6166  0.8250    41860.523
   3_xyz:  32.798 0.7255  0.9460    26780.368
   3_adp:  30.804 0.7481  0.9483    23975.966
   3_occ:  30.775 0.7484  0.9483    23933.061
   4_bss:  30.610 0.7500  0.9276    23657.263
   4_xyz:  24.734 0.8123  0.9756    15436.717
   4_adp:  21.520 0.8459  0.9843    12284.032
   4_occ:  21.472 0.8463  0.9843    12226.942
   5_bss:  21.372 0.8471  0.9703    12093.259
   5_xyz:  18.474 0.8754  0.9836     9516.109
   5_adp:  17.478 0.8852  0.9794     8857.980
   5_occ:  17.469 0.8852  0.9792     8848.196
   5_bss:  17.462 0.8853  0.9713     8839.637
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.108   1.8440e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.108   1.8440e-01
   1_xyz:   1.381  0.010  0.093 15.802  0.005  4.106   1.0782e-01
   1_adp:   1.381  0.010  0.093 15.802  0.005  4.106   1.0782e-01
   1_occ:   1.381  0.010  0.093 15.802  0.005  4.106   1.0782e-01
   2_bss:   1.381  0.010  0.093 15.802  0.005  4.106   1.0782e-01
   2_xyz:   1.198  0.008  0.082 14.769  0.005  4.107   7.9077e-02
   2_adp:   1.198  0.008  0.082 14.769  0.005  4.107   7.9077e-02
   2_occ:   1.198  0.008  0.082 14.769  0.005  4.107   7.9077e-02
   3_bss:   1.198  0.008  0.082 14.769  0.005  4.107   7.9077e-02
   3_xyz:   1.160  0.008  0.085 14.997  0.005  4.108   8.1689e-02
   3_adp:   1.160  0.008  0.085 14.997  0.005  4.108   8.1689e-02
   3_occ:   1.160  0.008  0.085 14.997  0.005  4.108   8.1689e-02
   4_bss:   1.160  0.008  0.085 14.997  0.005  4.108   8.1689e-02
   4_xyz:   1.114  0.009  0.082 14.306  0.004  4.121   7.1464e-02
   4_adp:   1.114  0.009  0.082 14.306  0.004  4.121   7.1464e-02
   4_occ:   1.114  0.009  0.082 14.306  0.004  4.121   7.1464e-02
   5_bss:   1.114  0.009  0.082 14.306  0.004  4.121   7.1464e-02
   5_xyz:   0.941  0.006  0.069 14.135  0.003  4.112   5.3468e-02
   5_adp:   0.941  0.006  0.069 14.135  0.003  4.112   5.3468e-02
   5_occ:   0.941  0.006  0.069 14.135  0.003  4.112   5.3468e-02
   5_bss:   0.941  0.006  0.069 14.135  0.003  4.112   5.3468e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.635   2.4170e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.635   2.4170e-01
   1_xyz:   8.676  0.058  0.322 85.175  0.037  2.020   8.9055e-02
   1_adp:   8.676  0.058  0.322 85.175  0.037  2.020   8.9055e-02
   1_occ:   8.676  0.058  0.322 85.175  0.037  2.020   8.9055e-02
   2_bss:   8.676  0.058  0.322 85.175  0.037  2.020   8.9055e-02
   2_xyz:   7.455  0.059  0.242 80.339  0.051  2.048   6.3192e-02
   2_adp:   7.455  0.059  0.242 80.339  0.051  2.048   6.3192e-02
   2_occ:   7.455  0.059  0.242 80.339  0.051  2.048   6.3192e-02
   3_bss:   7.455  0.059  0.242 80.339  0.051  2.048   6.3192e-02
   3_xyz:   7.420  0.052  0.352 75.908  0.043  2.091   6.7779e-02
   3_adp:   7.420  0.052  0.352 75.908  0.043  2.091   6.7779e-02
   3_occ:   7.420  0.052  0.352 75.908  0.043  2.091   6.7779e-02
   4_bss:   7.420  0.052  0.352 75.908  0.043  2.091   6.7779e-02
   4_xyz:   7.271  0.060  0.236 79.135  0.021  2.211   5.7456e-02
   4_adp:   7.271  0.060  0.236 79.135  0.021  2.211   5.7456e-02
   4_occ:   7.271  0.060  0.236 79.135  0.021  2.211   5.7456e-02
   5_bss:   7.271  0.060  0.236 79.135  0.021  2.211   5.7456e-02
   5_xyz:   7.939  0.032  0.224 81.047  0.029  2.319   3.8967e-02
   5_adp:   7.939  0.032  0.224 81.047  0.029  2.319   3.8967e-02
   5_occ:   7.939  0.032  0.224 81.047  0.029  2.319   3.8967e-02
   5_bss:   7.939  0.032  0.224 81.047  0.029  2.319   3.8967e-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:  98.06   0.00  19.67  79.61   0.00  16.54  98.06   0.00  36.71
   1_occ:  98.06   0.00  19.67  79.61   0.00  16.54  98.06   0.00  36.71
   2_bss:  98.06   0.00  19.67  79.61   0.00  16.54  98.06   0.00  36.71
   2_xyz:  98.06   0.00  19.67  79.61   0.00  16.54  98.06   0.00  36.71
   2_adp:  97.33   0.00  19.36  80.81   0.00  16.35  97.33   1.22  35.76
   2_occ:  97.33   0.00  19.36  80.81   0.00  16.35  97.33   1.22  35.76
   3_bss:  97.33   0.00  19.36  80.81   0.00  16.35  97.33   1.22  35.76
   3_xyz:  97.33   0.00  19.36  80.81   0.00  16.35  97.33   1.22  35.76
   3_adp: 113.29   0.00  20.83 113.29   0.00  15.75 111.48   3.40  48.48
   3_occ: 113.29   0.00  20.83 113.29   0.00  15.75 111.48   3.40  48.48
   4_bss: 113.29   0.00  20.83 113.29   0.00  15.75 111.48   3.40  48.48
   4_xyz: 113.29   0.00  20.83 113.29   0.00  15.75 111.48   3.40  48.48
   4_adp: 113.75   0.00  19.43 113.75   0.00  14.09 106.54   5.43  48.48
   4_occ: 113.75   0.00  19.43 113.75   0.00  14.09 106.54   5.43  48.48
   5_bss: 113.75   0.00  19.43 113.75   0.00  14.09 106.54   5.43  48.48
   5_xyz: 113.75   0.00  19.43 113.75   0.00  14.09 106.54   5.43  48.48
   5_adp: 114.42   0.00  18.91 114.42   0.00  13.47 103.83   6.98  48.49
   5_occ: 114.42   0.00  18.91 114.42   0.00  13.47 103.83   6.98  48.49
   5_bss: 114.42   0.00  18.91 114.42   0.00  13.48 103.83   6.98  48.49
------------------------------------------------------------------------
 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:    1.679    0.026    0.287
   1_adp:    1.679    0.026    0.287
   1_occ:    1.679    0.026    0.287
   2_bss:    1.679    0.026    0.287
   2_xyz:    1.321    0.023    0.439
   2_adp:    1.321    0.023    0.439
   2_occ:    1.321    0.023    0.439
   3_bss:    1.321    0.023    0.439
   3_xyz:    1.799    0.056    0.677
   3_adp:    1.799    0.056    0.677
   3_occ:    1.799    0.056    0.677
   4_bss:    1.799    0.056    0.677
   4_xyz:    1.645    0.065    0.767
   4_adp:    1.645    0.065    0.767
   4_occ:    1.645    0.065    0.767
   5_bss:    1.645    0.065    0.767
   5_xyz:    1.729    0.068    0.807
   5_adp:    1.729    0.068    0.807
   5_occ:    1.729    0.068    0.807
   5_bss:    1.729    0.068    0.807
------------------------------------------------------------------------

CPU time actual refinement: 362.63


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_975/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_975/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_975/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_975/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_975/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 362.48 
  Macro-tasks:
    bulk solvent and scale       = 49.87  
    individual site refinement   = 145.25 
    weights calculation          = 29.96  
    collect and process          = 6.41   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 231.62 
  Micro-tasks:
    mask                            = 2.52   
    f_calc                          = 117.11 
    alpha_beta                      = 8.52   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 123.32 
    fmodel                         = 8.02   
    r_factors                      = 0.31   
    phase_errors                   = 10.19  
    foms                           = 0.24   
    TOTAL for micro-tasks          = 271.38 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 5.197 micro seconds
Total CPU time: 6.27 minutes
from_scatterers_fft:    625 calls, 116.87 s
gradients_fft:          570 calls, 110.86 s

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

# Date 2008-01-16 Time 06:07:26 PST -0800 (1200492446.59 s)
Start R-work = 0.4622, R-free = 0.4643 (no bulk solvent and anisotropic scale)
Final R-work = 0.1537, R-free = 0.2027 (no bulk solvent and anisotropic scale)

Start R-work = 0.4538, R-free = 0.4591
Final R-work = 0.1329, R-free = 0.1865