# Date 2008-01-16 Time 03:53:04 PST -0800 (1200484384.00 s)
#phil __OFF__

Command line arguments: "../90.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 19933
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 90

-------------------------------------------------------------------------------
  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: (68.4938, 47.6339, 85.0941, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 2.78, per 1000 atoms: 0.98


================================== 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: (68.4938, 47.6339, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8759 1.95069
Completeness in resolution range: 0.939971
Completeness with d_max=infinity: 0.937138

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.8759
                             d_min =   1.9507

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: (68.4938, 47.6339, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8759 1.95069
Completeness in resolution range: 0.939971
Completeness with d_max=infinity: 0.937138

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.8763 -  4.1746 [2196/2225]  1973   223  10.2%
  bin  2:  4.1746 -  3.3257 [2096/2119]  1887   209  10.0%
  bin  3:  3.3257 -  2.9088 [2068/2093]  1862   206  10.0%
  bin  4:  2.9088 -  2.6445 [2040/2058]  1839   201   9.9%
  bin  5:  2.6445 -  2.4559 [2049/2091]  1838   211  10.3%
  bin  6:  2.4559 -  2.3116 [2038/2066]  1846   192   9.4%
  bin  7:  2.3116 -  2.1962 [2015/2051]  1807   208  10.3%
  bin  8:  2.1962 -  2.1009 [2013/2055]  1818   195   9.7%
  bin  9:  2.1009 -  2.0202 [1984/2042]  1782   202  10.2%
  bin 10:  2.0202 -  1.9507 [1090/2040]   978   112  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_90/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.12 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        0.97 -     1.76: 9
        1.76 -     2.54: 95
        2.54 -     3.33: 3953
        3.33 -     4.11: 9534
        4.11 -     4.90: 15169
  Warning: very small nonbonded interaction distances.
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  18 " - " O   HOH Z 102 "  0.972 3.040 -x+1,y+1/2,-z+1/2
  " C   GLY A  91 " - " O   HOH Z 401 "  1.397 3.270 -x+1,y-1/2,-z+1/2
  " O   HOH Z  37 " - " O   HOH Z 416 "  1.411 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  52 " - " O   HOH Z 183 "  1.426 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  69 " - " O   HOH Z 357 "  1.506 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28755 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_90/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_90/model_refine_001.geo

CPU time processing inputs: 7.88


============================ 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 = 68.49375 47.63395 85.09415 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 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4600   r_free= 0.4610   ksol= 0.00   Bsol= 0.00   scale= 0.909    |
|                                                                             |
| 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:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.264498                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8763 -  4.6564 0.99   1421  159 0.3683 0.3768      6.5433      6.6014|
|  2:  4.6564 -  3.7148 0.99   1364  151 0.3892 0.3854      6.7597      6.7559|
|  3:  3.7148 -  3.2509 0.99   1356  149 0.4182 0.4037      6.6291      6.7178|
|  4:  3.2509 -  2.9562 0.99   1313  143 0.4427 0.4338      6.4798      6.4425|
|  5:  2.9562 -  2.7457 0.99   1331  150 0.4656 0.4517      6.3361      6.3455|
|  6:  2.7457 -  2.5847 0.99   1318  146 0.4898 0.5028      6.2585      6.1429|
|  7:  2.5847 -  2.4559 0.98   1296  152 0.5022 0.4645      6.2431      6.1754|
|  8:  2.4559 -  2.3494 0.98   1329  137 0.5119 0.5219      6.1711      6.2128|
|  9:  2.3494 -  2.2593 0.99   1288  143 0.5374 0.5507      6.1237      6.1632|
| 10:  2.2593 -  2.1816 0.98   1306  145 0.5121 0.5417       6.099      6.1257|
| 11:  2.1816 -  2.1135 0.97   1291  146 0.5245 0.5834      6.0255      6.0536|
| 12:  2.1135 -  2.0533 0.98   1290  147 0.5190 0.5034      5.9521      5.9774|
| 13:  2.0533 -  1.9994 0.92   1208  133 0.5148 0.5143      5.8781      5.8471|
| 14:  1.9994 -  1.9507 0.40    519   58 0.5474 0.5395       5.863      5.7199|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8763 -  4.6564  1421   159  0.68  36.03   0.84     0.70      74177.91|
|  2:  4.6564 -  3.7148  1364   151  0.70  35.45   0.93     0.80     104770.66|
|  3:  3.7148 -  3.2509  1356   149  0.61  42.67   0.94     0.82     108505.71|
|  4:  3.2509 -  2.9562  1313   143  0.55  48.10   0.94     0.77      91652.54|
|  5:  2.9562 -  2.7457  1331   150  0.50  52.03   0.90     0.71      71965.07|
|  6:  2.7457 -  2.5847  1318   146  0.46  55.37   0.91     0.64      62503.80|
|  7:  2.5847 -  2.4559  1296   152  0.43  57.90   0.90     0.59      60506.03|
|  8:  2.4559 -  2.3494  1329   137  0.36  63.06   0.93     0.52      58677.48|
|  9:  2.3494 -  2.2593  1288   143  0.31  66.65   0.90     0.48      57301.06|
| 10:  2.2593 -  2.1816  1306   145  0.28  68.87   0.96     0.42      53476.27|
| 11:  2.1816 -  2.1135  1291   146  0.26  70.81   0.94     0.41      51360.71|
| 12:  2.1135 -  2.0533  1290   147  0.24  72.22   0.94     0.39      47725.21|
| 13:  2.0533 -  1.9994  1208   133  0.24  72.47   0.97     0.39      41241.36|
| 14:  1.9994 -  1.9507   519    58  0.25  71.40   0.93     0.35      31952.63|
|alpha:            min =        0.35 max =            0.82 mean =         0.58|
|beta:             min =    31952.63 max =       108505.71 mean =     67400.46|
|figures of merit: min =        0.00 max =            1.00 mean =         0.43|
|phase err.(work): min =        0.00 max =           89.99 mean =        57.10|
|phase err.(test): min =        0.00 max =           89.98 mean =        57.25|
|-----------------------------------------------------------------------------|

============================== 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 = 9.213345              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.473   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.452918              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.239   (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 |  0.972 -  1.364:        1 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.364 -  1.757:        8 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  1.757 -  2.150:       24 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.150 -  2.543:       71 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.543 -  2.936:     1568 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  2.936 -  3.329:     2385 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.329 -  3.721:     3829 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.721 -  4.114:     5705 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.114 -  4.507:     6693 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.507 -  4.900:     8476 |
|-----------------------------------------------------------------------------|
|-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 |        0.236 |
| 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  0.972 |       1.293 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.505)------------------------------------------|
|    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 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4600   r_free= 0.4610   ksol= 0.00   Bsol= 0.00   scale= 0.909    |
|                                                                             |
| 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:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.264498                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4532   r_free= 0.4519   ksol= 0.30   Bsol= 20.00   scale= 0.945   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.05,1.54,0.12,0.00,0.00,0.00); trace/3= 0.54                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.257409                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.981581              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.232   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.224669              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.847   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4532      final r-factor (work) = 0.3275          |
| start r-factor (free) = 0.4519      final r-factor (free) = 0.3531          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 25.2152 = 7.98 * 0.50 * 6.2593 + 1.00 * 0.2356                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 24.6049 = 7.98 * 0.50 * 6.1329 + 1.00 * 0.1296                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3275      final r-factor (work) = 0.2933          |
| start r-factor (free) = 0.3531      final r-factor (free) = 0.3582          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.5168 = 1.22 * 1.00 * 6.1329 + 1.00 * 0.0060                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.3262 = 1.22 * 1.00 * 5.9660 + 1.00 * 0.0198                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.505)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.77   19.62    None  None   None       |
|    all(noH): 2823   0      0.00    98.77   19.62    None  None   None       |
|    Sol.    : 438    0      1.26    98.77   41.40    None  None   None       |
|    Mac.    : 2385   0      0.00    89.23   15.62    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 -   9.877:  932   |   5:    49.385 -  59.262:   94        |
|      1:     9.877 -  19.754:  872   |   6:    59.262 -  69.139:   61        |
|      2:    19.754 -  29.631:  432   |   7:    69.139 -  79.016:   29        |
|      3:    29.631 -  39.508:  239   |   8:    79.016 -  88.893:   14        |
|      4:    39.508 -  49.385:  144   |   9:    88.893 -  98.770:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2933 r_free = 0.3582             target_work(ml) = 5.977         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2929 r_free = 0.3584             target_work(ml) = 5.977         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2929   r_free= 0.3584   ksol= 0.30   Bsol= 20.00   scale= 1.038   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.05,1.54,0.12,0.00,0.00,0.00); trace/3= 0.54                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.976559                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2903   r_free= 0.3537   ksol= 0.32   Bsol= 50.00   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.63,0.29,-0.63,0.00,-0.00,-0.00); trace/3= -0.66                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.970633                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.594814              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 94.448   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.386818              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.890  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2903      final r-factor (work) = 0.2208          |
| start r-factor (free) = 0.3537      final r-factor (free) = 0.2729          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.8319 = 4.59 * 0.50 * 5.9643 + 1.00 * 0.1294                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.5485 = 4.59 * 0.50 * 5.8660 + 1.00 * 0.0720                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2208      final r-factor (work) = 0.2036          |
| start r-factor (free) = 0.2729      final r-factor (free) = 0.2554          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2887 = 0.39 * 1.00 * 5.8660 + 1.00 * 0.0196                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2132 = 0.39 * 1.00 * 5.6946 + 1.00 * 0.0104                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.505)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    99.91   18.35    None  None   None       |
|    all(noH): 2823   0      0.00    99.91   18.35    None  None   None       |
|    Sol.    : 438    0      4.57    99.91   40.58    None  None   None       |
|    Mac.    : 2385   0      0.00    89.76   14.26    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 -   9.991: 1002   |   5:    49.953 -  59.943:   85        |
|      1:     9.991 -  19.981: 1025   |   6:    59.943 -  69.934:   45        |
|      2:    19.981 -  29.972:  315   |   7:    69.934 -  79.924:   20        |
|      3:    29.972 -  39.962:  179   |   8:    79.924 -  89.915:   10        |
|      4:    39.962 -  49.953:  140   |   9:    89.915 -  99.905:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2036 r_free = 0.2554             target_work(ml) = 5.660         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2033 r_free = 0.2551             target_work(ml) = 5.660         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2033   r_free= 0.2551   ksol= 0.32   Bsol= 50.00   scale= 1.038   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.63,0.29,-0.63,0.00,-0.00,-0.00); trace/3= -0.66                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.659575                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2032   r_free= 0.2542   ksol= 0.32   Bsol= 39.98   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.39,-0.61,-1.10,-0.00,-0.00,-0.00); trace/3= -1.36                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.658213                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.955050              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.029   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.143215              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.473  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2032      final r-factor (work) = 0.1534          |
| start r-factor (free) = 0.2542      final r-factor (free) = 0.1962          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4874 = 2.96 * 0.50 * 5.6957 + 1.00 * 0.0718                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.2495 = 2.96 * 0.50 * 5.5440 + 1.00 * 0.0582                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1534      final r-factor (work) = 0.1401          |
| start r-factor (free) = 0.1962      final r-factor (free) = 0.1876          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.3483 = 1.14 * 1.00 * 5.5440 + 1.00 * 0.0104                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.1427 = 1.14 * 1.00 * 5.3637 + 1.00 * 0.0108                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.505)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    98.59   18.22    None  None   None       |
|    all(noH): 2823   0      0.00    98.59   18.22    None  None   None       |
|    Sol.    : 438    0      6.32    98.59   42.93    None  None   None       |
|    Mac.    : 2385   0      0.00    90.49   13.68    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 -   9.859:  977   |   5:    49.294 -  59.153:  102        |
|      1:     9.859 -  19.718: 1128   |   6:    59.153 -  69.012:   62        |
|      2:    19.718 -  29.577:  242   |   7:    69.012 -  78.871:   22        |
|      3:    29.577 -  39.436:  124   |   8:    78.871 -  88.730:   11        |
|      4:    39.436 -  49.294:  150   |   9:    88.730 -  98.589:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1401 r_free = 0.1876             target_work(ml) = 5.338         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1400 r_free = 0.1876             target_work(ml) = 5.338         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1400   r_free= 0.1876   ksol= 0.32   Bsol= 39.98   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.39,-0.61,-1.10,-0.00,-0.00,-0.00); trace/3= -1.36                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.337672                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1403   r_free= 0.1870   ksol= 0.32   Bsol= 41.55   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.14,-1.42,-1.64,-0.00,-0.00,-0.00); trace/3= -2.07                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.338565                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.296814              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 109.124  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.791386              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 117.837  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1403      final r-factor (work) = 0.1239          |
| start r-factor (free) = 0.1870      final r-factor (free) = 0.1743          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.2262 = 2.30 * 0.50 * 5.3709 + 1.00 * 0.0582                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.1278 = 2.30 * 0.50 * 5.2856 + 1.00 * 0.0577                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1239      final r-factor (work) = 0.1204          |
| start r-factor (free) = 0.1743      final r-factor (free) = 0.1720          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.7650 = 2.79 * 1.00 * 5.2856 + 1.00 * 0.0108                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.6071 = 2.79 * 1.00 * 5.2288 + 1.00 * 0.0114                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.505)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.59  18.12    None  None   None       |
|    all(noH): 2823   0      0.00    106.59  18.12    None  None   None       |
|    Sol.    : 438    0      0.00    106.59  43.99    None  None   None       |
|    Mac.    : 2385   0      0.51    102.10  13.37    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.659: 1169   |   5:    53.297 -  63.956:   92        |
|      1:    10.659 -  21.319: 1040   |   6:    63.956 -  74.615:   48        |
|      2:    21.319 -  31.978:  195   |   7:    74.615 -  85.274:   23        |
|      3:    31.978 -  42.637:  120   |   8:    85.274 -  95.934:    9        |
|      4:    42.637 -  53.297:  122   |   9:    95.934 - 106.593:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1204 r_free = 0.1720             target_work(ml) = 5.220         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1204 r_free = 0.1720             target_work(ml) = 5.220         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1204   r_free= 0.1720   ksol= 0.32   Bsol= 41.55   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.14,-1.42,-1.64,-0.00,-0.00,-0.00); trace/3= -2.07                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.219868                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1203   r_free= 0.1720   ksol= 0.32   Bsol= 41.55   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.98,-1.38,-1.46,-0.00,-0.00,-0.00); trace/3= -1.94                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.219953                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.949887              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 137.130  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.264996              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 116.503  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1203      final r-factor (work) = 0.1162          |
| start r-factor (free) = 0.1720      final r-factor (free) = 0.1671          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.1555 = 1.95 * 0.50 * 5.2288 + 1.00 * 0.0577                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.1312 = 1.95 * 0.50 * 5.2071 + 1.00 * 0.0546                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1162      final r-factor (work) = 0.1158          |
| start r-factor (free) = 0.1671      final r-factor (free) = 0.1636          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3912 = 0.26 * 1.00 * 5.2071 + 1.00 * 0.0113                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3849 = 0.26 * 1.00 * 5.1912 + 1.00 * 0.0092                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.505)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.39    101.54  17.39    None  None   None       |
|    all(noH): 2823   0      1.39    101.54  17.39    None  None   None       |
|    Sol.    : 438    0      1.44    96.62   41.37    None  None   None       |
|    Mac.    : 2385   0      1.39    101.54  12.98    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.392 -  11.407: 1367   |   5:    51.464 -  61.478:   83        |
|      1:    11.407 -  21.421:  883   |   6:    61.478 -  71.492:   47        |
|      2:    21.421 -  31.435:  179   |   7:    71.492 -  81.507:   16        |
|      3:    31.435 -  41.450:  116   |   8:    81.507 -  91.521:   12        |
|      4:    41.450 -  51.464:  115   |   9:    91.521 - 101.535:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1158 r_free = 0.1636             target_work(ml) = 5.180         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1157 r_free = 0.1634             target_work(ml) = 5.179         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1157   r_free= 0.1634   ksol= 0.32   Bsol= 41.55   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.98,-1.38,-1.46,-0.00,-0.00,-0.00); trace/3= -1.94                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.179468                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8763 -  4.6564 0.99   1421  159 0.1010 0.1346      5.4061      5.5819|
|  2:  4.6564 -  3.7148 0.99   1364  151 0.0837 0.1064       5.433      5.6318|
|  3:  3.7148 -  3.2509 0.99   1356  149 0.1053 0.1546      5.4599      5.8315|
|  4:  3.2509 -  2.9562 0.99   1313  143 0.1275 0.1596      5.4784      5.6322|
|  5:  2.9562 -  2.7457 0.99   1331  150 0.1356 0.1767      5.3426      5.5323|
|  6:  2.7457 -  2.5847 0.99   1318  146 0.1348 0.2161      5.2668      5.5056|
|  7:  2.5847 -  2.4559 0.98   1296  152 0.1236 0.1643      5.1704      5.3859|
|  8:  2.4559 -  2.3494 0.98   1329  137 0.1244 0.1690      5.1315      5.3297|
|  9:  2.3494 -  2.2593 0.99   1288  143 0.1233 0.1953       5.063      5.3602|
| 10:  2.2593 -  2.1816 0.98   1306  145 0.1204 0.1759      5.0153      5.2268|
| 11:  2.1816 -  2.1135 0.97   1291  146 0.1186 0.1900      4.9551       5.249|
| 12:  2.1135 -  2.0533 0.98   1290  147 0.1199 0.1656      4.8827      5.1127|
| 13:  2.0533 -  1.9994 0.92   1208  133 0.1170 0.1921      4.8138      5.1274|
| 14:  1.9994 -  1.9507 0.40    519   58 0.1127 0.1898      4.7578      4.9535|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8763 -  4.6564  1421   159  0.94   9.56   0.98     0.96       7623.76|
|  2:  4.6564 -  3.7148  1364   151  0.95   8.05   1.03     1.01       9227.66|
|  3:  3.7148 -  3.2509  1356   149  0.93  11.31   1.04     1.03      10170.48|
|  4:  3.2509 -  2.9562  1313   143  0.91  14.27   1.02     1.02      10829.08|
|  5:  2.9562 -  2.7457  1331   150  0.89  16.59   1.01     0.98       8676.98|
|  6:  2.7457 -  2.5847  1318   146  0.89  17.11   0.98     0.94       7696.65|
|  7:  2.5847 -  2.4559  1296   152  0.90  15.98   0.99     0.96       6402.65|
|  8:  2.4559 -  2.3494  1329   137  0.90  16.30   1.01     0.99       6110.92|
|  9:  2.3494 -  2.2593  1288   143  0.90  16.59   1.00     0.96       5351.97|
| 10:  2.2593 -  2.1816  1306   145  0.89  16.73   1.00     0.97       4980.39|
| 11:  2.1816 -  2.1135  1291   146  0.90  16.68   1.00     0.97       4555.94|
| 12:  2.1135 -  2.0533  1290   147  0.91  15.82   1.00     0.99       3890.03|
| 13:  2.0533 -  1.9994  1208   133  0.90  16.77   1.00     0.99       3521.90|
| 14:  1.9994 -  1.9507   519    58  0.90  16.40   0.99     0.95       3077.18|
|alpha:            min =        0.94 max =            1.03 mean =         0.98|
|beta:             min =     3077.18 max =        10829.08 mean =      6789.07|
|figures of merit: min =        0.01 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.53 mean =        14.72|
|phase err.(test): min =        0.00 max =           89.93 mean =        14.31|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1158   r_free= 0.1632   ksol= 0.32   Bsol= 44.67   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.87,-1.33,-1.32,-0.00,-0.00,-0.00); trace/3= -1.84                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.179395                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.88 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1158   r_free= 0.1632   ksol= 0.32   Bsol= 44.67   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.87,-1.33,-1.32,-0.00,-0.00,-0.00); trace/3= -1.84                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.179395                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8763 -  4.6564 0.99   1421  159 0.1003 0.1320      5.3989      5.5662|
|  2:  4.6564 -  3.7148 0.99   1364  151 0.0853 0.1081      5.4434      5.6369|
|  3:  3.7148 -  3.2509 0.99   1356  149 0.1055 0.1541      5.4652      5.8355|
|  4:  3.2509 -  2.9562 0.99   1313  143 0.1277 0.1605      5.4799      5.6333|
|  5:  2.9562 -  2.7457 0.99   1331  150 0.1355 0.1760      5.3428      5.5312|
|  6:  2.7457 -  2.5847 0.99   1318  146 0.1340 0.2165      5.2647      5.5041|
|  7:  2.5847 -  2.4559 0.98   1296  152 0.1237 0.1657      5.1697      5.3883|
|  8:  2.4559 -  2.3494 0.98   1329  137 0.1237 0.1680      5.1292      5.3267|
|  9:  2.3494 -  2.2593 0.99   1288  143 0.1232 0.1948      5.0608       5.358|
| 10:  2.2593 -  2.1816 0.98   1306  145 0.1202 0.1757      5.0137      5.2258|
| 11:  2.1816 -  2.1135 0.97   1291  146 0.1184 0.1895      4.9533      5.2477|
| 12:  2.1135 -  2.0533 0.98   1290  147 0.1195 0.1659      4.8825      5.1138|
| 13:  2.0533 -  1.9994 0.92   1208  133 0.1169 0.1924      4.8142       5.129|
| 14:  1.9994 -  1.9507 0.40    519   58 0.1126 0.1891      4.7564      4.9498|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8763 -  4.6564  1421   159  0.94   9.42   0.98     0.96       7398.36|
|  2:  4.6564 -  3.7148  1364   151  0.95   8.08   1.02     1.01       9220.34|
|  3:  3.7148 -  3.2509  1356   149  0.93  11.36   1.04     1.03      10303.94|
|  4:  3.2509 -  2.9562  1313   143  0.91  14.29   1.02     1.02      10835.68|
|  5:  2.9562 -  2.7457  1331   150  0.89  16.60   1.01     0.98       8675.70|
|  6:  2.7457 -  2.5847  1318   146  0.89  17.14   0.98     0.94       7711.24|
|  7:  2.5847 -  2.4559  1296   152  0.90  16.00   0.99     0.96       6396.58|
|  8:  2.4559 -  2.3494  1329   137  0.90  16.26   1.01     0.99       6093.00|
|  9:  2.3494 -  2.2593  1288   143  0.90  16.56   1.00     0.96       5332.82|
| 10:  2.2593 -  2.1816  1306   145  0.89  16.68   1.01     0.97       4958.80|
| 11:  2.1816 -  2.1135  1291   146  0.90  16.63   1.01     0.98       4535.12|
| 12:  2.1135 -  2.0533  1290   147  0.91  15.83   1.01     0.99       3896.65|
| 13:  2.0533 -  1.9994  1208   133  0.90  16.78   1.00     1.00       3525.57|
| 14:  1.9994 -  1.9507   519    58  0.90  16.35   1.00     0.95       3065.95|
|alpha:            min =        0.94 max =            1.03 mean =         0.98|
|beta:             min =     3065.95 max =        10835.68 mean =      6776.17|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.97 mean =        14.71|
|phase err.(test): min =        0.00 max =           88.93 mean =        14.28|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.505)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.34    101.49  17.34    None  None   None       |
|    all(noH): 2823   0      1.34    101.49  17.34    None  None   None       |
|    Sol.    : 438    0      1.39    96.57   41.32    None  None   None       |
|    Mac.    : 2385   0      1.34    101.49  12.93    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.343 -  11.357: 1367   |   5:    51.415 -  61.429:   83        |
|      1:    11.357 -  21.372:  883   |   6:    61.429 -  71.443:   47        |
|      2:    21.372 -  31.386:  179   |   7:    71.443 -  81.457:   16        |
|      3:    31.386 -  41.400:  116   |   8:    81.457 -  91.472:   12        |
|      4:    41.400 -  51.415:  115   |   9:    91.472 - 101.486:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 300         
Filter by distance & map next to the model:
   mapped sites are within: 0.507 - 3.988
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 297 from: 300
   mapped sites are within: 0.700 - 3.988

peak=    9.489 closest distance to " CB  SER A 216 " =    1.231
peak=    7.532 closest distance to " O   HOH Z 102 " =    1.564
peak=    6.235 closest distance to " O   HOH Z  52 " =    1.377
peak=    5.807 closest distance to " O   HOH Z 416 " =    1.158
peak=    5.622 closest distance to " O   HOH Z 124 " =    1.566
peak=    5.441 closest distance to " CB  ARG A 275 " =    0.948
peak=    5.417 closest distance to " O   HOH Z 193 " =    1.834
peak=    5.414 closest distance to " NH2 ARG A  56 " =    2.216
peak=    5.238 closest distance to " CB  SER A  63 " =    1.116
peak=    5.145 closest distance to " CG  PRO A  54 " =    1.285
peak=    4.948 closest distance to " O   HOH Z 402 " =    1.514
peak=    4.910 closest distance to " CB  PRO A 213 " =    1.372
peak=    4.867 closest distance to " O   HOH Z 403 " =    1.961
peak=    4.860 closest distance to " O   HOH Z  85 " =    1.602
peak=    4.819 closest distance to " O   HOH Z 234 " =    3.654
peak=    4.809 closest distance to " O   HOH Z  97 " =    1.736
peak=    4.769 closest distance to " CB  GLN A 223 " =    1.487
peak=    4.769 closest distance to " CA  TYR A  30 " =    0.958
peak=    4.708 closest distance to " O   HOH Z  63 " =    1.846
peak=    4.643 closest distance to " O   HOH Z 272 " =    1.847
peak=    4.625 closest distance to " CG AARG A 275 " =    1.004
peak=    4.598 closest distance to " O   SER A  87 " =    2.236
peak=    4.579 closest distance to " O   HOH Z  80 " =    1.653
peak=    4.569 closest distance to " O   HOH Z 406 " =    1.438
peak=    4.554 closest distance to " CG  ARG A  66 " =    1.091
peak=    4.550 closest distance to " O   HOH Z 126 " =    1.815
peak=    4.533 closest distance to " O   HOH Z 232 " =    2.239
peak=    4.516 closest distance to " O   HOH Z 209 " =    2.281
peak=    4.487 closest distance to " CG  PRO A 198 " =    1.243
peak=    4.471 closest distance to " CB  GLN A 183 " =    1.276
peak=    4.428 closest distance to " O   HOH Z 389 " =    1.801
peak=    4.403 closest distance to " O   HOH Z 247 " =    1.346
peak=    4.392 closest distance to " O   HOH Z  43 " =    1.325
peak=    4.378 closest distance to " NZ  LYS A 117 " =    3.081
peak=    4.373 closest distance to " O   HOH Z 132 " =    1.250
peak=    4.348 closest distance to " O   HOH Z  44 " =    1.959
peak=    4.339 closest distance to " O   HOH Z 189 " =    1.909
peak=    4.322 closest distance to " O   HOH Z 352 " =    1.854
peak=    4.317 closest distance to " CG1 ILE A  33 " =    1.292
peak=    4.310 closest distance to " O   HOH Z 261 " =    1.792
peak=    4.310 closest distance to " O   HOH Z  59 " =    2.189
peak=    4.306 closest distance to " C   PRO A 198 " =    1.575
peak=    4.305 closest distance to " O   HOH Z 142 " =    1.566
peak=    4.253 closest distance to " CG  PRO A  90 " =    1.211
peak=    4.250 closest distance to " NH2BARG A 145 " =    2.255
peak=    4.249 closest distance to " CD  ARG A 269 " =    1.102
peak=    4.248 closest distance to " O   HOH Z 130 " =    2.700
peak=    4.247 closest distance to " O   HOH Z 298 " =    1.788
peak=    4.244 closest distance to " ND2 ASN A 187 " =    1.566
peak=    4.233 closest distance to " O  BHOH Z  74 " =    1.322
peak=    4.207 closest distance to " O   HOH Z 128 " =    2.168
peak=    4.179 closest distance to " O   HOH Z 345 " =    1.880
peak=    4.177 closest distance to " O   HOH Z 227 " =    1.730
peak=    4.175 closest distance to " O   HOH Z  40 " =    1.771
peak=    4.173 closest distance to " O   HOH Z 394 " =    1.541
peak=    4.167 closest distance to " CB  PRO A  54 " =    0.931
peak=    4.141 closest distance to " O   HOH Z 346 " =    1.487
peak=    4.139 closest distance to " O   HOH Z 368 " =    1.960
peak=    4.115 closest distance to " O   HOH Z 369 " =    2.340
peak=    4.113 closest distance to " OE1 GLU A   2 " =    2.251
peak=    4.108 closest distance to " CB  GLU A 152 " =    1.130
peak=    4.107 closest distance to " O   HOH Z  43 " =    2.066
peak=    4.103 closest distance to " CG  PRO A 243 " =    1.169
peak=    4.099 closest distance to " CB  SER A   3 " =    1.243
peak=    4.086 closest distance to " O   HOH Z 134 " =    1.579
peak=    4.081 closest distance to " O   HOH Z 154 " =    1.561
peak=    4.062 closest distance to " O   HOH Z 414 " =    1.597
peak=    4.043 closest distance to " O   HOH Z 426 " =    1.452
peak=    4.015 closest distance to " CB  GLU A 128 " =    1.214
peak=    4.012 closest distance to " O   HOH Z 111 " =    3.522
peak=    4.004 closest distance to " O   HOH Z 236 " =    1.397
peak=    3.968 closest distance to " O   HOH Z 303 " =    2.035
peak=    3.966 closest distance to " O   HOH Z 214 " =    1.166
peak=    3.963 closest distance to " O   HOH Z 316 " =    2.843
peak=    3.958 closest distance to " CD2 TRP A 179 " =    1.391
peak=    3.957 closest distance to " N   ASN A  39 " =    1.239
peak=    3.952 closest distance to " O   HOH Z 109 " =    1.653
peak=    3.949 closest distance to " O   HOH Z  15 " =    2.231
peak=    3.949 closest distance to " CE  LYS A 119 " =    1.141
peak=    3.936 closest distance to " CA  ALA A  51 " =    0.904
peak=    3.932 closest distance to " O   HOH Z 132 " =    2.108
peak=    3.901 closest distance to " O   HOH Z 427 " =    2.968
peak=    3.888 closest distance to " O   HOH Z 163 " =    2.094
peak=    3.882 closest distance to " O   HOH Z 423 " =    1.938
peak=    3.869 closest distance to " O   HOH Z 245 " =    1.409
peak=    3.863 closest distance to " O   HOH Z 345 " =    2.382
peak=    3.853 closest distance to " CB  ALA A 248 " =    1.365
peak=    3.845 closest distance to " CB  TRP A 179 " =    1.090
peak=    3.840 closest distance to " O   HOH Z 327 " =    1.854
peak=    3.810 closest distance to " O   HOH Z 315 " =    1.882
peak=    3.796 closest distance to " CB  ARG A  79 " =    1.384
peak=    3.781 closest distance to " CA  ASN A 176 " =    1.114
peak=    3.769 closest distance to " O   HOH Z 128 " =    1.997
peak=    3.769 closest distance to " O   HOH Z 408 " =    1.692
peak=    3.766 closest distance to " O   HOH Z 163 " =    1.465
peak=    3.751 closest distance to " O   HOH Z  78 " =    1.681
peak=    3.747 closest distance to " CG2 ILE A 120 " =    1.319
peak=    3.738 closest distance to " CA  ARG A  36 " =    0.979
peak=    3.732 closest distance to " CB  ASN A 148 " =    1.353
peak=    3.725 closest distance to " O   HOH Z  49 " =    2.259
peak=    3.724 closest distance to " O   HOH Z 287 " =    1.741
peak=    3.721 closest distance to " CB  SER A 141 " =    1.013
peak=    3.715 closest distance to " CD1 LEU A  96 " =    0.758
peak=    3.695 closest distance to " CG2BVAL A  41 " =    0.827
peak=    3.691 closest distance to " CB  SER A  62 " =    0.854
peak=    3.690 closest distance to " O   HOH Z 178 " =    1.064
peak=    3.682 closest distance to " O   HOH Z 279 " =    2.106
peak=    3.679 closest distance to " O   HOH Z  54 " =    1.599
peak=    3.678 closest distance to " NZ  LYS A 119 " =    1.578
peak=    3.672 closest distance to " O   HOH Z 411 " =    3.500
peak=    3.667 closest distance to " O   HOH Z 365 " =    2.586
peak=    3.663 closest distance to " O   HOH Z 108 " =    2.636
peak=    3.660 closest distance to " O   HOH Z  47 " =    1.562
peak=    3.647 closest distance to " O   HOH Z 116 " =    1.127
peak=    3.634 closest distance to " O   HOH Z 425 " =    1.386
peak=    3.629 closest distance to " O   HOH Z 132 " =    2.605
peak=    3.626 closest distance to " O   HOH Z 282 " =    1.981
peak=    3.624 closest distance to " O   HOH Z  97 " =    2.115
peak=    3.623 closest distance to " OG BSER A 210 " =    1.247
peak=    3.621 closest distance to " O   HOH Z 156 " =    3.245
peak=    3.616 closest distance to " CB  TYR A 169 " =    0.723
peak=    3.614 closest distance to " O   HOH Z 334 " =    1.453
peak=    3.610 closest distance to " O   HOH Z  88 " =    3.297
peak=    3.608 closest distance to " O   HOH Z 361 " =    3.151
peak=    3.605 closest distance to " O   HOH Z 114 " =    1.098
peak=    3.600 closest distance to " CB  VAL A 265 " =    1.148
peak=    3.594 closest distance to " O   HOH Z 298 " =    2.368
peak=    3.594 closest distance to " CD2 LEU A 297 " =    1.001
peak=    3.590 closest distance to " CB  PRO A 163 " =    3.909
peak=    3.587 closest distance to " CB  SER A  26 " =    1.686
peak=    3.584 closest distance to " O   HOH Z  66 " =    2.134
peak=    3.579 closest distance to " CB  PHE A  16 " =    1.036
peak=    3.575 closest distance to " O   HOH Z  48 " =    1.671
peak=    3.575 closest distance to " O   HOH Z  54 " =    2.140
peak=    3.573 closest distance to " O   HOH Z 404 " =    1.384
peak=    3.569 closest distance to " O   HOH Z  68 " =    1.723
peak=    3.564 closest distance to " O   HOH Z 173 " =    1.755
peak=    3.558 closest distance to " CG2 ILE A  20 " =    1.358
peak=    3.558 closest distance to " NE2 GLN A  11 " =    0.997
peak=    3.557 closest distance to " CA  ARG A  66 " =    1.132
peak=    3.555 closest distance to " CD  PRO A  54 " =    1.136
peak=    3.546 closest distance to " CB  ASN A 148 " =    1.659
peak=    3.545 closest distance to " CB  ARG A 190 " =    1.733
peak=    3.544 closest distance to " CD BLYS A 290 " =    1.145
peak=    3.543 closest distance to " O   HOH Z 421 " =    1.847
peak=    3.539 closest distance to " CA  ALA A  84 " =    1.082
peak=    3.535 closest distance to " CA  ASP A 162 " =    1.106
peak=    3.535 closest distance to " O   HOH Z 357 " =    1.092
peak=    3.533 closest distance to " O   HOH Z 185 " =    1.722
peak=    3.533 closest distance to " O   HOH Z 244 " =    1.775
peak=    3.530 closest distance to " OD2 ASP A 286 " =    2.711
peak=    3.527 closest distance to " O   ALA A 165 " =    1.308
peak=    3.526 closest distance to " O   HOH Z 173 " =    2.145
peak=    3.517 closest distance to " O   HOH Z  95 " =    1.711
peak=    3.510 closest distance to " CA  ASP A 191 " =    1.249
peak=    3.501 closest distance to " CD  LYS A  76 " =    1.845
peak=    3.488 closest distance to " O   HOH Z  39 " =    1.193
peak=    3.472 closest distance to " O   HOH Z 313 " =    1.755
peak=    3.467 closest distance to " O   HOH Z  35 " =    2.229
peak=    3.467 closest distance to " O   HOH Z 273 " =    2.672
peak=    3.467 closest distance to " O   HOH Z 155 " =    2.953
peak=    3.466 closest distance to " O   HOH Z 337 " =    3.523
peak=    3.463 closest distance to " CB  ARG A 139 " =    0.712
peak=    3.451 closest distance to " O   HOH Z 147 " =    1.824
peak=    3.450 closest distance to " OG BSER A 212 " =    2.671
peak=    3.447 closest distance to " CA  ALA A  21 " =    1.204
peak=    3.446 closest distance to " CB  ARG A 269 " =    0.778
peak=    3.446 closest distance to " CG1BVAL A  72 " =    1.588
peak=    3.443 closest distance to " O   HOH Z 427 " =    2.789
peak=    3.430 closest distance to " CB  VAL A 202 " =    1.419
peak=    3.428 closest distance to " O   HOH Z 284 " =    2.806
peak=    3.424 closest distance to " O   HOH Z 357 " =    1.579
peak=    3.423 closest distance to " OG  SER A  62 " =    2.825
peak=    3.422 closest distance to " CD  GLN A 194 " =    1.667
peak=    3.417 closest distance to " O   HOH Z 433 " =    1.388
peak=    3.416 closest distance to " O   HOH Z 291 " =    1.705
peak=    3.416 closest distance to " CA  THR A 221 " =    0.971
peak=    3.414 closest distance to " OD2 ASP A 298 " =    3.988
peak=    3.413 closest distance to " OH  TYR A  30 " =    1.159
peak=    3.407 closest distance to " OG1 THR A 294 " =    2.182
peak=    3.405 closest distance to " O   HOH Z 305 " =    3.646
peak=    3.403 closest distance to " NH2AARG A 145 " =    2.124
peak=    3.402 closest distance to " O   HOH Z 261 " =    2.004
peak=    3.399 closest distance to " NH1AARG A 145 " =    1.279
peak=    3.398 closest distance to " O   HOH Z  63 " =    2.212
peak=    3.387 closest distance to " CA  GLY A  80 " =    0.732
peak=    3.379 closest distance to " C   ALA A   1 " =    1.611
peak=    3.372 closest distance to " O   HOH Z 234 " =    1.762
peak=    3.368 closest distance to " CB  PRO A 198 " =    1.241
peak=    3.363 closest distance to " CB  THR A  31 " =    1.902
peak=    3.360 closest distance to " O   GLY A  91 " =    1.331
peak=    3.360 closest distance to " OG  SER A 245 " =    1.441
peak=    3.357 closest distance to " O   HOH Z 326 " =    1.489
peak=    3.350 closest distance to " CD  ARG A 195 " =    0.884
peak=    3.347 closest distance to " O   HOH Z  78 " =    1.895
peak=    3.344 closest distance to " O   HOH Z 381 " =    1.539
peak=    3.342 closest distance to " O   HOH Z 422 " =    2.620
peak=    3.342 closest distance to " CD  GLN A 240 " =    1.469
peak=    3.338 closest distance to " CD  LYS A 119 " =    1.778
peak=    3.338 closest distance to " O   SER A  26 " =    1.660
peak=    3.334 closest distance to " O   HOH Z 392 " =    2.335
peak=    3.332 closest distance to " N   TRP A 150 " =    1.339
peak=    3.327 closest distance to " N   ASP A 162 " =    1.358
peak=    3.326 closest distance to " CA  GLU A 152 " =    0.868
peak=    3.324 closest distance to " NH1AARG A 275 " =    1.066
peak=    3.322 closest distance to " CA  VAL A  41 " =    0.864
peak=    3.321 closest distance to " CG2 VAL A 197 " =    1.032
peak=    3.316 closest distance to " O   HOH Z 437 " =    1.447
peak=    3.315 closest distance to " O   HOH Z 261 " =    2.022
peak=    3.313 closest distance to " O   HOH Z 257 " =    2.189
peak=    3.313 closest distance to " O   HOH Z 274 " =    1.509
peak=    3.311 closest distance to " O   HOH Z 428 " =    3.763
peak=    3.310 closest distance to " CZ  PHE A  38 " =    1.366
peak=    3.307 closest distance to " CD  LYS A 166 " =    1.314
peak=    3.307 closest distance to " O   HOH Z  19 " =    1.402
peak=    3.306 closest distance to " CD  ARG A 159 " =    0.780
peak=    3.298 closest distance to " CG  GLN A  11 " =    1.560
peak=    3.296 closest distance to " OG BSER A 164 " =    2.412
peak=    3.296 closest distance to " O   HOH Z 417 " =    3.245
peak=    3.293 closest distance to " O   HOH Z 375 " =    2.172
peak=    3.293 closest distance to " CB  GLN A 278 " =    0.770
peak=    3.291 closest distance to " CA  ASP A 140 " =    1.121
peak=    3.285 closest distance to " O   HOH Z 267 " =    1.950
peak=    3.283 closest distance to " O   HOH Z   1 " =    2.298
peak=    3.281 closest distance to " O   HOH Z 425 " =    2.015
peak=    3.261 closest distance to " CB  ASN A  39 " =    0.884
peak=    3.260 closest distance to " O   HOH Z 214 " =    2.144
peak=    3.258 closest distance to " CB  HIS A 108 " =    0.935
peak=    3.253 closest distance to " CB  LEU A 228 " =    1.147
peak=    3.251 closest distance to " CA  ASN A 127 " =    1.025
peak=    3.249 closest distance to " CB  THR A  52 " =    1.055
peak=    3.248 closest distance to " CA  ARG A 195 " =    1.157
peak=    3.248 closest distance to " O   HOH Z 419 " =    1.540
peak=    3.243 closest distance to " O   HOH Z 194 " =    1.748
peak=    3.240 closest distance to " O   HOH Z 250 " =    1.752
peak=    3.239 closest distance to " CH2 TRP A 274 " =    2.139
peak=    3.239 closest distance to " O   HOH Z 145 " =    2.198
peak=    3.237 closest distance to " NH1BARG A 145 " =    1.090
peak=    3.236 closest distance to " CB  MET A  47 " =    1.122
peak=    3.229 closest distance to " O   HOH Z 162 " =    1.691
peak=    3.227 closest distance to " CA  ASN A 215 " =    1.086
peak=    3.222 closest distance to " CB  GLN A 194 " =    0.868
peak=    3.220 closest distance to " O   ASP A 124 " =    1.645
peak=    3.218 closest distance to " O   HOH Z 136 " =    1.085
peak=    3.218 closest distance to " N   CYS A 260 " =    0.771
peak=    3.213 closest distance to " CZ2 TRP A 150 " =    1.081
peak=    3.201 closest distance to " CD2 PHE A 225 " =    1.060
peak=    3.200 closest distance to " O   HOH Z  18 " =    1.500
peak=    3.198 closest distance to " O   HOH Z 253 " =    1.508
peak=    3.196 closest distance to " NH2 ARG A 156 " =    1.158
peak=    3.195 closest distance to " O   HOH Z 118 " =    0.888
peak=    3.194 closest distance to " O   HOH Z  89 " =    1.643
peak=    3.191 closest distance to " O   HOH Z 358 " =    2.054
peak=    3.190 closest distance to " CB  ALA A   9 " =    1.542
peak=    3.182 closest distance to " OE1 GLN A  11 " =    1.776
peak=    3.182 closest distance to " O   HOH Z 412 " =    3.365
peak=    3.180 closest distance to " CB  ALA A 242 " =    0.978
peak=    3.180 closest distance to " O   HOH Z 162 " =    1.815
peak=    3.178 closest distance to " O   HOH Z 435 " =    1.573
peak=    3.178 closest distance to " O   TYR A 169 " =    1.423
peak=    3.175 closest distance to " O   HOH Z 353 " =    2.799
peak=    3.162 closest distance to " O   HOH Z 286 " =    2.078
peak=    3.161 closest distance to " O   GLY A  57 " =    0.938
peak=    3.159 closest distance to " O   HOH Z 361 " =    2.389
peak=    3.158 closest distance to " OG1 THR A 221 " =    1.176
peak=    3.151 closest distance to " CB  ARG A 102 " =    0.719
peak=    3.150 closest distance to " CA  ASP A 191 " =    0.932
peak=    3.150 closest distance to " O   HOH Z   1 " =    2.069
peak=    3.135 closest distance to " NH1 ARG A  14 " =    1.221
peak=    3.134 closest distance to " CB  ALA A 114 " =    0.992
peak=    3.134 closest distance to " CA  VAL A 126 " =    1.129
peak=    3.133 closest distance to " CB  LEU A 300 " =    0.989
peak=    3.132 closest distance to " ND2 ASN A 209 " =    1.596
peak=    3.132 closest distance to " O   HOH Z  61 " =    1.501
peak=    3.124 closest distance to " NZ  LYS A 117 " =    1.035
peak=    3.124 closest distance to " CB  TRP A 266 " =    1.182
peak=    3.124 closest distance to " CD  ARG A 139 " =    1.482
peak=    3.121 closest distance to " O   HOH Z 359 " =    1.458
peak=    3.121 closest distance to " O   HOH Z 419 " =    2.472
peak=    3.120 closest distance to " OG BSER A 258 " =    3.113
peak=    3.115 closest distance to " CA  MET A  40 " =    1.077
peak=    3.115 closest distance to " O   HOH Z   4 " =    1.792
peak=    3.112 closest distance to " N   ASN A 127 " =    1.214
peak=    3.111 closest distance to " CA  ASP A 124 " =    0.700
peak=    3.107 closest distance to " CG2 VAL A 257 " =    0.795
peak=    3.104 closest distance to " O   ILE A  33 " =    1.229
peak=    3.102 closest distance to " CG2 THR A 294 " =    1.469
peak=    3.089 closest distance to " ND2 ASN A 249 " =    0.899
peak=    3.079 closest distance to " O   HOH Z 155 " =    1.500
peak=    3.078 closest distance to " O   HOH Z 189 " =    2.512
peak=    3.074 closest distance to " CG  MET A  93 " =    1.089
peak=    3.072 closest distance to " O   HOH Z 387 " =    2.767
peak=    3.071 closest distance to " O   HOH Z 148 " =    3.159
peak=    3.066 closest distance to " CB  ALA A  34 " =    1.011
peak=    3.059 closest distance to " O   HOH Z 374 " =    2.602
peak=    3.053 closest distance to " CA  LYS A 117 " =    1.295
peak=    3.052 closest distance to " N   TYR A  15 " =    0.891

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 205         
Filter by distance & map next to the model:
   mapped sites are within: 0.491 - 5.780
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 201 from: 205
   mapped sites are within: 0.745 - 5.780

peak=   -4.662 closest distance to " O   HOH Z 266 " =    4.403
peak=   -4.636 closest distance to " C   HIS A 108 " =    1.115
peak=   -4.358 closest distance to " CD  ARG A 156 " =    2.056
peak=   -4.239 closest distance to " O   HOH Z  13 " =    1.654
peak=   -4.201 closest distance to " O   TRP A  92 " =    1.847
peak=   -4.196 closest distance to " C   THR A 279 " =    1.221
peak=   -4.196 closest distance to " N   ALA A 248 " =    1.810
peak=   -4.192 closest distance to " CG  MET A  93 " =    2.412
peak=   -4.186 closest distance to " O   HOH Z 372 " =    2.339
peak=   -4.178 closest distance to " OXT GLY A 302 " =    2.998
peak=   -4.177 closest distance to " CA  VAL A  67 " =    2.857
peak=   -4.159 closest distance to " O   PHE A 218 " =    1.494
peak=   -4.103 closest distance to " O   PRO A 163 " =    2.025
peak=   -4.070 closest distance to " O   HOH Z 165 " =    1.921
peak=   -4.049 closest distance to " CB  ALA A 161 " =    2.530
peak=   -3.991 closest distance to " OG BSER A 134 " =    1.437
peak=   -3.991 closest distance to " O   HOH Z 377 " =    1.975
peak=   -3.917 closest distance to " SG  CYS A 254 " =    3.306
peak=   -3.912 closest distance to " ND2 ASN A  45 " =    0.960
peak=   -3.885 closest distance to " O   HOH Z  52 " =    1.541
peak=   -3.881 closest distance to " CD2 LEU A 237 " =    2.435
peak=   -3.858 closest distance to " O   PRO A 198 " =    1.292
peak=   -3.857 closest distance to " OG  SER A  97 " =    2.050
peak=   -3.856 closest distance to " OD2 ASP A 171 " =    2.255
peak=   -3.853 closest distance to " O   HOH Z  71 " =    1.372
peak=   -3.838 closest distance to " O  BHOH Z 338 " =    1.371
peak=   -3.814 closest distance to " O   HOH Z  52 " =    0.797
peak=   -3.779 closest distance to " CD2 TYR A  30 " =    2.792
peak=   -3.779 closest distance to " CD  GLN A  58 " =    1.290
peak=   -3.770 closest distance to " ND2 ASN A  69 " =    1.585
peak=   -3.752 closest distance to " CZ  TYR A 169 " =    1.868
peak=   -3.744 closest distance to " O   HOH Z 407 " =    2.934
peak=   -3.728 closest distance to " CD  ARG A 195 " =    5.039
peak=   -3.727 closest distance to " CD2 LEU A 300 " =    2.786
peak=   -3.710 closest distance to " O   HOH Z 234 " =    4.018
peak=   -3.704 closest distance to " CA  GLY A 133 " =    1.730
peak=   -3.699 closest distance to " O   HOH Z  92 " =    1.792
peak=   -3.696 closest distance to " O   HOH Z 364 " =    5.158
peak=   -3.675 closest distance to " O   HOH Z 250 " =    1.445
peak=   -3.661 closest distance to " O   HOH Z  97 " =    1.156
peak=   -3.629 closest distance to " OD2 ASP A 191 " =    1.469
peak=   -3.629 closest distance to " OD2 ASP A  50 " =    1.371
peak=   -3.625 closest distance to " O   ASN A  45 " =    1.840
peak=   -3.621 closest distance to " C   ALA A 158 " =    1.174
peak=   -3.615 closest distance to " N   ALA A 248 " =    2.260
peak=   -3.614 closest distance to " OE1 GLN A 223 " =    2.294
peak=   -3.614 closest distance to " O   ALA A 161 " =    1.472
peak=   -3.614 closest distance to " O   ASN A 187 " =    1.457
peak=   -3.610 closest distance to " O   HOH Z  11 " =    1.752
peak=   -3.601 closest distance to " O   PRO A 198 " =    1.276
peak=   -3.599 closest distance to " N   GLN A  58 " =    1.793
peak=   -3.599 closest distance to " N   SER A 276 " =    1.356
peak=   -3.596 closest distance to " O   HOH Z 351 " =    1.530
peak=   -3.592 closest distance to " CB  PHE A 192 " =    1.985
peak=   -3.586 closest distance to " NH2 ARG A  79 " =    2.036
peak=   -3.583 closest distance to " CB  ALA A 291 " =    2.258
peak=   -3.554 closest distance to " O   HOH Z 251 " =    1.356
peak=   -3.546 closest distance to " O   HOH Z 198 " =    1.823
peak=   -3.541 closest distance to " N   ALA A 226 " =    1.815
peak=   -3.533 closest distance to " CD1 PHE A  59 " =    1.981
peak=   -3.530 closest distance to " CD  LYS A 289 " =    2.412
peak=   -3.530 closest distance to " O   HOH Z 265 " =    2.161
peak=   -3.521 closest distance to " CD1 LEU A  25 " =    2.445
peak=   -3.520 closest distance to " ND2 ASN A  39 " =    1.183
peak=   -3.512 closest distance to " O   VAL A 174 " =    2.036
peak=   -3.508 closest distance to " N   THR A 220 " =    2.186
peak=   -3.508 closest distance to " O   HOH Z  11 " =    1.736
peak=   -3.507 closest distance to " O   HOH Z 150 " =    2.285
peak=   -3.504 closest distance to " O   HOH Z 102 " =    1.214
peak=   -3.498 closest distance to " O   SER A 146 " =    0.935
peak=   -3.497 closest distance to " NH2 ARG A  66 " =    5.051
peak=   -3.490 closest distance to " O   HOH Z 290 " =    0.940
peak=   -3.482 closest distance to " CD1 LEU A 228 " =    2.158
peak=   -3.481 closest distance to " O   HOH Z 109 " =    5.014
peak=   -3.475 closest distance to " CG1AVAL A  41 " =    2.568
peak=   -3.469 closest distance to " O   HOH Z 396 " =    1.773
peak=   -3.454 closest distance to " OE1 GLN A 183 " =    1.510
peak=   -3.454 closest distance to " ND2 ASN A 187 " =    1.454
peak=   -3.450 closest distance to " CG  GLU A  53 " =    1.356
peak=   -3.446 closest distance to " O   ARG A  56 " =    1.517
peak=   -3.441 closest distance to " NH1 ARG A  66 " =    0.859
peak=   -3.440 closest distance to " O   HOH Z 423 " =    2.341
peak=   -3.428 closest distance to " O   HOH Z 114 " =    3.375
peak=   -3.426 closest distance to " O   GLN A 194 " =    1.564
peak=   -3.426 closest distance to " OG  SER A   3 " =    1.448
peak=   -3.425 closest distance to " O   GLN A  11 " =    1.341
peak=   -3.424 closest distance to " O   ALA A  34 " =    2.393
peak=   -3.416 closest distance to " CE1 TYR A 247 " =    2.556
peak=   -3.411 closest distance to " O   HOH Z 435 " =    2.472
peak=   -3.398 closest distance to " NE2 GLN A  88 " =    1.736
peak=   -3.395 closest distance to " CG  ASP A 132 " =    2.255
peak=   -3.391 closest distance to " O   HOH Z  18 " =    1.227
peak=   -3.387 closest distance to " O   HOH Z 191 " =    5.780
peak=   -3.380 closest distance to " NE2 GLN A 278 " =    1.966
peak=   -3.375 closest distance to " O   HOH Z 418 " =    1.430
peak=   -3.373 closest distance to " O   GLY A 241 " =    2.303
peak=   -3.370 closest distance to " OG BSER A  99 " =    1.077
peak=   -3.370 closest distance to " O   HOH Z 326 " =    1.764
peak=   -3.369 closest distance to " CB  PRO A 163 " =    2.749
peak=   -3.362 closest distance to " O   HOH Z  10 " =    1.534
peak=   -3.355 closest distance to " O   SER A   3 " =    0.983
peak=   -3.345 closest distance to " O   HOH Z 193 " =    1.828
peak=   -3.338 closest distance to " O   HOH Z  52 " =    0.772
peak=   -3.337 closest distance to " O   LEU A 167 " =    1.542
peak=   -3.324 closest distance to " O   HOH Z 172 " =    5.063
peak=   -3.322 closest distance to " CD2 TYR A 293 " =    1.966
peak=   -3.318 closest distance to " CZ2 TRP A 179 " =    1.338
peak=   -3.315 closest distance to " O   HOH Z 196 " =    2.030
peak=   -3.314 closest distance to " CB  GLN A  11 " =    1.765
peak=   -3.314 closest distance to " NE2 GLN A  94 " =    1.760
peak=   -3.314 closest distance to " OD1 ASN A  39 " =    2.198
peak=   -3.313 closest distance to " CE  LYS A 166 " =    2.921
peak=   -3.310 closest distance to " O   VAL A  67 " =    2.516
peak=   -3.308 closest distance to " CB  TRP A 266 " =    2.038
peak=   -3.305 closest distance to " N   THR A  52 " =    1.733
peak=   -3.303 closest distance to " O   HOH Z 411 " =    3.568
peak=   -3.297 closest distance to " O   SER A 273 " =    1.214
peak=   -3.297 closest distance to " CD1 PHE A 130 " =    2.207
peak=   -3.296 closest distance to " O   GLY A  75 " =    1.550
peak=   -3.294 closest distance to " O   SER A 210 " =    1.818
peak=   -3.292 closest distance to " CA  ASP A 298 " =    1.106
peak=   -3.289 closest distance to " O   HOH Z 427 " =    1.438
peak=   -3.288 closest distance to " CB  PHE A 208 " =    2.282
peak=   -3.288 closest distance to " C   ASN A 285 " =    2.149
peak=   -3.284 closest distance to " O   HOH Z 174 " =    3.897
peak=   -3.279 closest distance to " O   HOH Z 197 " =    1.955
peak=   -3.266 closest distance to " O   HOH Z 422 " =    1.454
peak=   -3.263 closest distance to " O   HOH Z 227 " =    1.030
peak=   -3.262 closest distance to " O   SER A  95 " =    1.597
peak=   -3.257 closest distance to " CD  ARG A 139 " =    1.513
peak=   -3.251 closest distance to " O   HOH Z 369 " =    2.259
peak=   -3.251 closest distance to " CB  ASP A 286 " =    1.910
peak=   -3.248 closest distance to " CD1 TRP A 179 " =    1.164
peak=   -3.245 closest distance to " O   HOH Z  19 " =    2.380
peak=   -3.242 closest distance to " O   HOH Z 137 " =    1.417
peak=   -3.237 closest distance to " O   ALA A 256 " =    1.434
peak=   -3.235 closest distance to " O   HOH Z 116 " =    1.215
peak=   -3.233 closest distance to " CB  ALA A 244 " =    2.043
peak=   -3.231 closest distance to " CG  GLU A 152 " =    1.067
peak=   -3.227 closest distance to " CH2 TRP A 274 " =    1.047
peak=   -3.224 closest distance to " CG2 ILE A  49 " =    2.670
peak=   -3.222 closest distance to " O   HOH Z  37 " =    1.499
peak=   -3.216 closest distance to " O   GLY A  80 " =    2.378
peak=   -3.214 closest distance to " NE2 GLN A 194 " =    1.786
peak=   -3.213 closest distance to " O   HOH Z  88 " =    4.348
peak=   -3.209 closest distance to " O   HOH Z 126 " =    1.941
peak=   -3.203 closest distance to " O   HOH Z 301 " =    2.084
peak=   -3.199 closest distance to " O   MET A  40 " =    2.609
peak=   -3.198 closest distance to " O   HOH Z 313 " =    1.926
peak=   -3.197 closest distance to " NE2 GLN A 223 " =    1.313
peak=   -3.194 closest distance to " OD1 ASP A 171 " =    1.468
peak=   -3.190 closest distance to " O   PHE A  59 " =    2.372
peak=   -3.186 closest distance to " OG BSER A 216 " =    0.858
peak=   -3.183 closest distance to " O   HOH Z  35 " =    2.135
peak=   -3.182 closest distance to " O   HOH Z 242 " =    1.603
peak=   -3.181 closest distance to " CD2 HIS A 115 " =    1.039
peak=   -3.180 closest distance to " O   HOH Z 287 " =    2.158
peak=   -3.178 closest distance to " O   HOH Z   6 " =    1.844
peak=   -3.177 closest distance to " O   GLY A 196 " =    0.908
peak=   -3.172 closest distance to " CB  PRO A 213 " =    1.514
peak=   -3.168 closest distance to " CE1 TYR A 169 " =    2.228
peak=   -3.168 closest distance to " OD1 ASP A 191 " =    1.360
peak=   -3.167 closest distance to " O   HOH Z 193 " =    1.623
peak=   -3.166 closest distance to " CG2 VAL A 296 " =    1.841
peak=   -3.166 closest distance to " CD1 ILE A 106 " =    2.136
peak=   -3.165 closest distance to " NH1 ARG A  66 " =    5.123
peak=   -3.159 closest distance to " O   ALA A  51 " =    1.551
peak=   -3.158 closest distance to " O   HOH Z 397 " =    1.310
peak=   -3.153 closest distance to " O   HOH Z  52 " =    1.778
peak=   -3.150 closest distance to " O   HOH Z 377 " =    1.731
peak=   -3.149 closest distance to " CG1 VAL A  78 " =    2.739
peak=   -3.149 closest distance to " O   MET A 188 " =    1.820
peak=   -3.148 closest distance to " CB  SER A 210 " =    1.285
peak=   -3.144 closest distance to " OG  SER A  62 " =    1.432
peak=   -3.139 closest distance to " O   HOH Z 283 " =    1.646
peak=   -3.139 closest distance to " O   HOH Z  64 " =    1.349
peak=   -3.139 closest distance to " O   GLY A  80 " =    2.577
peak=   -3.134 closest distance to " O   VAL A 197 " =    1.155
peak=   -3.133 closest distance to " CG2 VAL A 189 " =    2.224
peak=   -3.132 closest distance to " NH2 ARG A  56 " =    1.849
peak=   -3.129 closest distance to " O   HOH Z  15 " =    1.600
peak=   -3.125 closest distance to " CG  ASP A 231 " =    0.745
peak=   -3.118 closest distance to " NE2 GLN A  58 " =    1.183
peak=   -3.117 closest distance to " O   HOH Z 128 " =    1.510
peak=   -3.105 closest distance to " CG2 THR A 251 " =    1.995
peak=   -3.104 closest distance to " CD2 PHE A  61 " =    2.123
peak=   -3.102 closest distance to " CD2 LEU A 300 " =    2.648
peak=   -3.102 closest distance to " OD1 ASP A 200 " =    1.362
peak=   -3.098 closest distance to " O   ALA A  10 " =    1.645
peak=   -3.084 closest distance to " CE  MET A  93 " =    1.103
peak=   -3.082 closest distance to " NE2 GLN A 223 " =    1.122
peak=   -3.080 closest distance to " O   HOH Z 198 " =    1.207
peak=   -3.078 closest distance to " C   GLN A 144 " =    0.844
peak=   -3.060 closest distance to " CG  GLU A   2 " =    1.765
peak=   -3.058 closest distance to " CG1 VAL A 112 " =    2.674
peak=   -3.052 closest distance to " OD1 ASN A 148 " =    1.617
peak=   -3.046 closest distance to " OG BSER A 134 " =    1.751
peak=   -3.043 closest distance to " O   THR A  52 " =    1.832
peak=   -3.035 closest distance to " CD1 ILE A 239 " =    2.261
peak=   -3.032 closest distance to " N   VAL A 189 " =    1.647
peak=   -3.022 closest distance to " N   HIS A 115 " =    2.161

================= 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    :  0.4600 0.4610   6.264498e+00   6.264421e+00
   1_bss:  0.4532 0.4519   6.257409e+00   6.252411e+00
   1_xyz:  0.3275 0.3531   6.034341e+00   6.083125e+00
   1_adp:  0.2933 0.3582   5.977114e+00   6.106851e+00
   1_occ:  0.2929 0.3584   5.976559e+00   6.106752e+00
   2_bss:  0.2903 0.3537   5.970633e+00   6.104100e+00
   2_xyz:  0.2208 0.2729   5.727658e+00   5.904156e+00
   2_adp:  0.2036 0.2554   5.660235e+00   5.835737e+00
   2_occ:  0.2033 0.2551   5.659575e+00   5.835362e+00
   3_bss:  0.2032 0.2542   5.658213e+00   5.832307e+00
   3_xyz:  0.1534 0.1962   5.405818e+00   5.604430e+00
   3_adp:  0.1401 0.1876   5.337634e+00   5.552913e+00
   3_occ:  0.1400 0.1876   5.337672e+00   5.553365e+00
   4_bss:  0.1403 0.1870   5.338565e+00   5.550921e+00
   4_xyz:  0.1239 0.1743   5.241469e+00   5.470627e+00
   4_adp:  0.1204 0.1720   5.220212e+00   5.455014e+00
   4_occ:  0.1204 0.1720   5.219868e+00   5.454907e+00
   5_bss:  0.1203 0.1720   5.219953e+00   5.454993e+00
   5_xyz:  0.1162 0.1671   5.191870e+00   5.433073e+00
   5_adp:  0.1158 0.1636   5.179908e+00   5.414022e+00
   5_occ:  0.1157 0.1634   5.179468e+00   5.414133e+00
   5_bss:  0.1158 0.1632   5.179395e+00   5.413155e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000  -0.054   1.541   0.125   0.000   0.000   0.000
   1_xyz:  0.300  20.000  -0.054   1.541   0.125   0.000   0.000   0.000
   1_adp:  0.300  20.000  -0.054   1.541   0.125   0.000   0.000   0.000
   1_occ:  0.300  20.000  -0.054   1.541   0.125   0.000   0.000   0.000
   2_bss:  0.324  50.001  -1.631   0.285  -0.629   0.000  -0.000  -0.000
   2_xyz:  0.324  50.001  -1.631   0.285  -0.629   0.000  -0.000  -0.000
   2_adp:  0.324  50.001  -1.631   0.285  -0.629   0.000  -0.000  -0.000
   2_occ:  0.324  50.001  -1.631   0.285  -0.629   0.000  -0.000  -0.000
   3_bss:  0.317  39.980  -2.386  -0.608  -1.100  -0.000  -0.000  -0.000
   3_xyz:  0.317  39.980  -2.386  -0.608  -1.100  -0.000  -0.000  -0.000
   3_adp:  0.317  39.980  -2.386  -0.608  -1.100  -0.000  -0.000  -0.000
   3_occ:  0.317  39.980  -2.386  -0.608  -1.100  -0.000  -0.000  -0.000
   4_bss:  0.319  41.550  -3.139  -1.416  -1.643  -0.000  -0.000  -0.000
   4_xyz:  0.319  41.550  -3.139  -1.416  -1.643  -0.000  -0.000  -0.000
   4_adp:  0.319  41.550  -3.139  -1.416  -1.643  -0.000  -0.000  -0.000
   4_occ:  0.319  41.550  -3.139  -1.416  -1.643  -0.000  -0.000  -0.000
   5_bss:  0.319  41.550  -2.983  -1.379  -1.456  -0.000  -0.000  -0.000
   5_xyz:  0.319  41.550  -2.983  -1.379  -1.456  -0.000  -0.000  -0.000
   5_adp:  0.319  41.550  -2.983  -1.379  -1.456  -0.000  -0.000  -0.000
   5_occ:  0.319  41.550  -2.983  -1.379  -1.456  -0.000  -0.000  -0.000
   5_bss:  0.320  44.669  -2.869  -1.335  -1.319  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  57.112 0.4303  0.5845    67390.640
   1_bss:  55.981 0.4432  0.6163    63907.138
   1_xyz:  37.326 0.6749  0.9001    33793.174
   1_adp:  39.138 0.6522  0.8808    36071.174
   1_occ:  39.160 0.6520  0.8798    36115.431
   2_bss:  38.778 0.6562  0.8511    35338.615
   2_xyz:  28.851 0.7686  0.9659    20151.650
   2_adp:  25.823 0.8026  0.9839    17223.433
   2_occ:  25.806 0.8028  0.9838    17188.979
   3_bss:  25.685 0.8038  0.9590    16976.440
   3_xyz:  19.002 0.8707  1.0063     9910.259
   3_adp:  17.757 0.8828  1.0053     9044.826
   3_occ:  17.769 0.8826  1.0052     9058.588
   4_bss:  17.714 0.8830  0.9802     8997.802
   4_xyz:  16.103 0.8972  0.9850     7640.528
   4_adp:  15.681 0.9011  0.9776     7432.953
   4_occ:  15.677 0.9011  0.9776     7425.163
   5_bss:  15.679 0.9011  0.9822     7426.122
   5_xyz:  15.100 0.9060  0.9849     7015.309
   5_adp:  14.687 0.9096  0.9808     6795.972
   5_occ:  14.683 0.9096  0.9807     6787.881
   5_bss:  14.668 0.9097  0.9824     6774.963
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.108   2.3557e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.108   2.3557e-01
   1_xyz:   1.514  0.012  0.090 15.624  0.006  4.106   1.2963e-01
   1_adp:   1.514  0.012  0.090 15.624  0.006  4.106   1.2963e-01
   1_occ:   1.514  0.012  0.090 15.624  0.006  4.106   1.2963e-01
   2_bss:   1.514  0.012  0.090 15.624  0.006  4.106   1.2963e-01
   2_xyz:   1.164  0.008  0.078 14.799  0.005  4.112   7.1985e-02
   2_adp:   1.164  0.008  0.078 14.799  0.005  4.112   7.1985e-02
   2_occ:   1.164  0.008  0.078 14.799  0.005  4.112   7.1985e-02
   3_bss:   1.164  0.008  0.078 14.799  0.005  4.112   7.1985e-02
   3_xyz:   1.007  0.006  0.064 14.656  0.004  4.114   5.8171e-02
   3_adp:   1.007  0.006  0.064 14.656  0.004  4.114   5.8171e-02
   3_occ:   1.007  0.006  0.064 14.656  0.004  4.114   5.8171e-02
   4_bss:   1.007  0.006  0.064 14.656  0.004  4.114   5.8171e-02
   4_xyz:   1.004  0.006  0.071 14.621  0.004  4.107   5.7740e-02
   4_adp:   1.004  0.006  0.071 14.621  0.004  4.107   5.7740e-02
   4_occ:   1.004  0.006  0.071 14.621  0.004  4.107   5.7740e-02
   5_bss:   1.004  0.006  0.071 14.621  0.004  4.107   5.7740e-02
   5_xyz:   0.968  0.006  0.068 14.559  0.004  4.107   5.4591e-02
   5_adp:   0.968  0.006  0.068 14.559  0.004  4.107   5.4591e-02
   5_occ:   0.968  0.006  0.068 14.559  0.004  4.107   5.4591e-02
   5_bss:   0.968  0.006  0.068 14.559  0.004  4.107   5.4591e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  0.972   2.4403e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  0.972   2.4403e-01
   1_xyz:   8.556  0.071  0.343 85.702  0.046  1.754   1.1895e-01
   1_adp:   8.556  0.071  0.343 85.702  0.046  1.754   1.1895e-01
   1_occ:   8.556  0.071  0.343 85.702  0.046  1.754   1.1895e-01
   2_bss:   8.556  0.071  0.343 85.702  0.046  1.754   1.1895e-01
   2_xyz:   8.574  0.051  0.275 82.703  0.041  2.326   7.1714e-02
   2_adp:   8.574  0.051  0.275 82.703  0.041  2.326   7.1714e-02
   2_occ:   8.574  0.051  0.275 82.703  0.041  2.326   7.1714e-02
   3_bss:   8.574  0.051  0.275 82.703  0.041  2.326   7.1714e-02
   3_xyz:   6.999  0.041  0.228 78.432  0.037  2.250   5.4719e-02
   3_adp:   6.999  0.041  0.228 78.432  0.037  2.250   5.4719e-02
   3_occ:   6.999  0.041  0.228 78.432  0.037  2.250   5.4719e-02
   4_bss:   6.999  0.041  0.228 78.432  0.037  2.250   5.4719e-02
   4_xyz:   7.081  0.039  0.248 82.548  0.037  2.332   4.4744e-02
   4_adp:   7.081  0.039  0.248 82.548  0.037  2.332   4.4744e-02
   4_occ:   7.081  0.039  0.248 82.548  0.037  2.332   4.4744e-02
   5_bss:   7.081  0.039  0.248 82.548  0.037  2.332   4.4744e-02
   5_xyz:   6.844  0.040  0.228 81.717  0.035  2.283   3.6348e-02
   5_adp:   6.844  0.040  0.228 81.717  0.035  2.283   3.6348e-02
   5_occ:   6.844  0.040  0.228 81.717  0.035  2.283   3.6348e-02
   5_bss:   6.844  0.040  0.228 81.717  0.035  2.283   3.6348e-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:  98.77   0.00  19.62  89.23   0.00  15.62  98.77   1.26  41.40
   1_occ:  98.77   0.00  19.62  89.23   0.00  15.62  98.77   1.26  41.40
   2_bss:  98.77   0.00  19.62  89.23   0.00  15.62  98.77   1.26  41.40
   2_xyz:  98.77   0.00  19.62  89.23   0.00  15.62  98.77   1.26  41.40
   2_adp:  99.91   0.00  18.35  89.76   0.00  14.26  99.91   4.57  40.58
   2_occ:  99.91   0.00  18.35  89.76   0.00  14.26  99.91   4.57  40.58
   3_bss:  99.91   0.00  18.35  89.76   0.00  14.26  99.91   4.57  40.58
   3_xyz:  99.91   0.00  18.35  89.76   0.00  14.26  99.91   4.57  40.58
   3_adp:  98.59   0.00  18.22  90.49   0.00  13.68  98.59   6.32  42.93
   3_occ:  98.59   0.00  18.22  90.49   0.00  13.68  98.59   6.32  42.93
   4_bss:  98.59   0.00  18.22  90.49   0.00  13.68  98.59   6.32  42.93
   4_xyz:  98.59   0.00  18.22  90.49   0.00  13.68  98.59   6.32  42.93
   4_adp: 106.59   0.00  18.12 102.10   0.51  13.37 106.59   0.00  43.99
   4_occ: 106.59   0.00  18.12 102.10   0.51  13.37 106.59   0.00  43.99
   5_bss: 106.59   0.00  18.12 102.10   0.51  13.37 106.59   0.00  43.99
   5_xyz: 106.59   0.00  18.12 102.10   0.51  13.37 106.59   0.00  43.99
   5_adp: 101.54   1.39  17.39 101.54   1.39  12.98  96.62   1.44  41.37
   5_occ: 101.54   1.39  17.39 101.54   1.39  12.98  96.62   1.44  41.37
   5_bss: 101.49   1.34  17.34 101.49   1.34  12.93  96.57   1.39  41.32
------------------------------------------------------------------------
 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:    3.851    0.027    0.381
   1_adp:    3.851    0.027    0.381
   1_occ:    3.851    0.027    0.381
   2_bss:    3.851    0.027    0.381
   2_xyz:    2.633    0.050    0.533
   2_adp:    2.633    0.050    0.533
   2_occ:    2.633    0.050    0.533
   3_bss:    2.633    0.050    0.533
   3_xyz:    2.670    0.081    0.668
   3_adp:    2.670    0.081    0.668
   3_occ:    2.670    0.081    0.668
   4_bss:    2.670    0.081    0.668
   4_xyz:    2.617    0.085    0.696
   4_adp:    2.617    0.085    0.696
   4_occ:    2.617    0.085    0.696
   5_bss:    2.617    0.085    0.696
   5_xyz:    2.554    0.042    0.720
   5_adp:    2.554    0.042    0.720
   5_occ:    2.554    0.042    0.720
   5_bss:    2.554    0.042    0.720
------------------------------------------------------------------------

CPU time actual refinement: 288.56


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_90/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_90/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_90/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_90/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_90/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 288.43 
  Macro-tasks:
    bulk solvent and scale       = 36.00  
    individual site refinement   = 116.93 
    weights calculation          = 26.11  
    collect and process          = 5.51   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 184.64 
  Micro-tasks:
    mask                            = 2.05   
    f_calc                          = 91.43  
    alpha_beta                      = 6.95   
    target                          = 1.00   
    gradients_wrt_atomic_parameters = 97.91  
    fmodel                         = 5.80   
    r_factors                      = 0.24   
    phase_errors                   = 8.76   
    foms                           = 0.26   
    TOTAL for micro-tasks          = 214.40 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.127 micro seconds
Total CPU time: 5.00 minutes
from_scatterers_fft:    631 calls, 91.16 s
gradients_fft:          576 calls, 86.83 s

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

# Date 2008-01-16 Time 03:58:02 PST -0800 (1200484682.96 s)
Start R-work = 0.4600, R-free = 0.4610 (no bulk solvent and anisotropic scale)
Final R-work = 0.1394, R-free = 0.1828 (no bulk solvent and anisotropic scale)

Start R-work = 0.4532, R-free = 0.4519
Final R-work = 0.1158, R-free = 0.1632