# Date 2008-01-16 Time 03:43:05 PST -0800 (1200483785.30 s)
#phil __OFF__

Command line arguments: "../16.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 16769
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 16

-------------------------------------------------------------------------------
  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, 45.9914, 86.39, 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: 2.75, per 1000 atoms: 0.97


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (68.4938, 45.9914, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.718 1.9507
Completeness in resolution range: 0.957523
Completeness with d_max=infinity: 0.954537

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.7180
                             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, 45.9914, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.718 1.9507
Completeness in resolution range: 0.957523
Completeness with d_max=infinity: 0.954537

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.7184 -  4.1737 [2153/2177]  1934   219  10.2%
  bin  2:  4.1737 -  3.3254 [2062/2081]  1859   203   9.8%
  bin  3:  3.3254 -  2.9087 [2036/2055]  1833   203  10.0%
  bin  4:  2.9087 -  2.6444 [2016/2046]  1812   204  10.1%
  bin  5:  2.6444 -  2.4558 [2007/2026]  1807   200  10.0%
  bin  6:  2.4558 -  2.3116 [2003/2028]  1802   201  10.0%
  bin  7:  2.3116 -  2.1962 [1995/2023]  1800   195   9.8%
  bin  8:  2.1962 -  2.1009 [1966/2002]  1763   203  10.3%
  bin  9:  2.1009 -  2.0203 [1974/2016]  1782   192   9.7%
  bin 10:  2.0203 -  1.9507 [1377/2004]  1238   139  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_16/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.12 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.22 -     1.96: 20
        1.96 -     2.69: 196
        2.69 -     3.43: 4653
        3.43 -     4.16: 9650
        4.16 -     4.90: 14570
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  37 " - " O   HOH Z 416 "  1.222 3.040 -x+1,y-1/2,-z+1/2
  " NE2 GLN A  55 " - " O   ASN A 285 "  1.409 3.120 -x+1,y-1/2,-z+1/2
  " O   HOH Z  52 " - " O   HOH Z 183 "  1.478 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  70 " - " O   HOH Z 302 "  1.576 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  18 " - " O   HOH Z 102 "  1.602 3.040 -x+1,y+1/2,-z+1/2
  ... (remaining 29084 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_16/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_16/model_refine_001.geo

CPU time processing inputs: 7.94


============================ 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 45.9914 86.39 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 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4559   r_free= 0.4482   ksol= 0.00   Bsol= 0.00   scale= 0.916    |
|                                                                             |
| 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:   0.70 A                  |
| x-ray target function (ml) for work reflections: 6.267509                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7184 -  4.6550 0.99   1398  153 0.3701 0.3565       6.547      6.5291|
|  2:  4.6550 -  3.7143 0.99   1340  153 0.3849 0.3670      6.7644      6.7541|
|  3:  3.7143 -  3.2506 0.99   1310  146 0.4340 0.4301      6.6798      6.7169|
|  4:  3.2506 -  2.9560 0.99   1311  139 0.4404 0.4402      6.5193      6.5533|
|  5:  2.9560 -  2.7456 0.99   1308  146 0.4827 0.4260      6.3512      6.3412|
|  6:  2.7456 -  2.5846 0.99   1292  148 0.4894 0.5107      6.2705      6.2094|
|  7:  2.5846 -  2.4558 0.99   1286  144 0.4983 0.4729      6.2322       6.152|
|  8:  2.4558 -  2.3494 0.98   1283  140 0.4966 0.5281      6.1776       6.211|
|  9:  2.3494 -  2.2593 0.98   1276  145 0.4981 0.4894      6.1055      6.1687|
| 10:  2.2593 -  2.1816 0.99   1279  139 0.5052 0.5008       6.108       6.074|
| 11:  2.1816 -  2.1135 0.98   1269  140 0.4891 0.5272      6.0234      6.0466|
| 12:  2.1135 -  2.0533 0.97   1259  140 0.5013 0.4886       5.959      6.0367|
| 13:  2.0533 -  1.9994 1.00   1281  142 0.4958 0.4467      5.8824      5.8066|
| 14:  1.9994 -  1.9507 0.57    738   84 0.5239 0.5298      5.8921       5.801|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7184 -  4.6550  1398   153  0.69  35.16   0.83     0.74      75171.94|
|  2:  4.6550 -  3.7143  1340   153  0.70  35.03   0.93     0.82     106710.65|
|  3:  3.7143 -  3.2506  1310   146  0.60  44.05   0.94     0.79     113922.15|
|  4:  3.2506 -  2.9560  1311   139  0.51  50.99   0.95     0.71     103553.42|
|  5:  2.9560 -  2.7456  1308   146  0.45  56.11   0.91     0.65      78983.50|
|  6:  2.7456 -  2.5846  1292   148  0.44  56.60   0.89     0.62      66835.01|
|  7:  2.5846 -  2.4558  1286   144  0.40  59.52   0.94     0.58      61998.72|
|  8:  2.4558 -  2.3494  1283   140  0.37  62.25   0.92     0.53      58775.10|
|  9:  2.3494 -  2.2593  1276   145  0.35  63.64   0.93     0.53      55812.45|
| 10:  2.2593 -  2.1816  1279   139  0.38  61.47   0.96     0.57      47720.23|
| 11:  2.1816 -  2.1135  1269   140  0.38  61.85   0.97     0.59      45489.49|
| 12:  2.1135 -  2.0533  1259   140  0.36  63.25   0.99     0.56      41023.25|
| 13:  2.0533 -  1.9994  1281   142  0.31  66.57   1.00     0.50      37041.20|
| 14:  1.9994 -  1.9507   738    84  0.32  65.81   0.97     0.43      29275.10|
|alpha:            min =        0.43 max =            0.82 mean =         0.62|
|beta:             min =    29275.10 max =       113922.15 mean =     67416.87|
|figures of merit: min =        0.00 max =            1.00 mean =         0.45|
|phase err.(work): min =        0.00 max =           90.00 mean =        55.32|
|phase err.(test): min =        0.00 max =           89.99 mean =        55.22|
|-----------------------------------------------------------------------------|

============================== 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 = 13.981536             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.698   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.133481              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.217   (deg)                 |
|-----------------------------------------------------------------------------|


        ----------Initial model statistics (before refinement)----------       

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.007:  1367 |   0.001 -   0.989:  1519 |  1.222 -  1.590:        4 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.590 -  1.957:       16 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  1.957 -  2.325:       44 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.325 -  2.693:      152 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.693 -  3.061:     2264 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.061 -  3.429:     2389 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.429 -  3.797:     4185 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.797 -  4.164:     5465 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.164 -  4.532:     6521 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.532 -  4.900:     8049 |
|-----------------------------------------------------------------------------|
|-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 |        0.227 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.105    4.900  1.222 |       1.203 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.280)------------------------------------------|
|    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 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4559   r_free= 0.4482   ksol= 0.00   Bsol= 0.00   scale= 0.916    |
|                                                                             |
| 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:   0.70 A                  |
| x-ray target function (ml) for work reflections: 6.267509                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4460   r_free= 0.4405   ksol= 0.35   Bsol= 20.00   scale= 0.944   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.12,1.94,-1.74,0.00,-0.00,-0.00); trace/3= 0.11                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.259127                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 11.556445             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.502   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.095047              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.920   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4460      final r-factor (work) = 0.3297          |
| start r-factor (free) = 0.4405      final r-factor (free) = 0.3629          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 36.3946 = 11.56 * 0.50 * 6.2592 + 1.00 * 0.2275                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 35.5917 = 11.56 * 0.50 * 6.1334 + 1.00 * 0.1518                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3297      final r-factor (work) = 0.2964          |
| start r-factor (free) = 0.3629      final r-factor (free) = 0.3771          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.7226 = 1.10 * 1.00 * 6.1334 + 1.00 * 0.0063                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.5732 = 1.10 * 1.00 * 5.9848 + 1.00 * 0.0195                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.280)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.22  18.92    None  None   None       |
|    all(noH): 2823   0      0.00    106.22  18.92    None  None   None       |
|    Sol.    : 438    0      2.47    106.22  39.07    None  None   None       |
|    Mac.    : 2385   0      0.00    79.95   15.22    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 -  10.623: 1001   |   5:    53.112 -  63.735:   74        |
|      1:    10.623 -  21.245:  888   |   6:    63.735 -  74.357:   39        |
|      2:    21.245 -  31.867:  470   |   7:    74.357 -  84.980:    9        |
|      3:    31.867 -  42.490:  219   |   8:    84.980 -  95.602:    0        |
|      4:    42.490 -  53.112:  122   |   9:    95.602 - 106.225:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2964 r_free = 0.3771             target_work(ml) = 6.000         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2962 r_free = 0.3781             target_work(ml) = 6.001         |
| occupancies: max = 1.00  min = 0.07   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2962   r_free= 0.3781   ksol= 0.35   Bsol= 20.00   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.12,1.94,-1.74,0.00,-0.00,-0.00); trace/3= 0.11                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.47 A                  |
| x-ray target function (ml) for work reflections: 6.000609                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2935   r_free= 0.3735   ksol= 0.34   Bsol= 50.00   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.46,0.03,-0.68,0.00,-0.00,-0.00); trace/3= -0.70                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.47 A                  |
| x-ray target function (ml) for work reflections: 5.990547                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.535486              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.439   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.528139              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 102.289  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2935      final r-factor (work) = 0.2214          |
| start r-factor (free) = 0.3735      final r-factor (free) = 0.2892          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 25.6769 = 8.54 * 0.50 * 5.9809 + 1.00 * 0.1518                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 25.2280 = 8.54 * 0.50 * 5.8914 + 1.00 * 0.0850                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2214      final r-factor (work) = 0.1993          |
| start r-factor (free) = 0.2892      final r-factor (free) = 0.2600          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.1295 = 0.53 * 1.00 * 5.8914 + 1.00 * 0.0181                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.0226 = 0.53 * 1.00 * 5.6981 + 1.00 * 0.0132                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.280)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    99.83   18.18    None  None   None       |
|    all(noH): 2823   0      0.00    99.83   18.18    None  None   None       |
|    Sol.    : 438    0      5.81    99.83   41.14    None  None   None       |
|    Mac.    : 2385   0      0.00    84.69   13.96    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 -   9.983:  970   |   5:    49.917 -  59.900:  102        |
|      1:     9.983 -  19.967: 1059   |   6:    59.900 -  69.883:   50        |
|      2:    19.967 -  29.950:  298   |   7:    69.883 -  79.867:    9        |
|      3:    29.950 -  39.933:  192   |   8:    79.867 -  89.850:    3        |
|      4:    39.933 -  49.917:  139   |   9:    89.850 -  99.833:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1993 r_free = 0.2600             target_work(ml) = 5.651         |
| occupancies: max = 1.00  min = 0.07   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1989 r_free = 0.2593             target_work(ml) = 5.649         |
| occupancies: max = 1.00  min = 0.06   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1989   r_free= 0.2593   ksol= 0.34   Bsol= 50.00   scale= 1.045   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.46,0.03,-0.68,0.00,-0.00,-0.00); trace/3= -0.70                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.649462                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1987   r_free= 0.2581   ksol= 0.32   Bsol= 40.30   scale= 1.028   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.12,-1.13,-0.64,-0.00,-0.00,-0.00); trace/3= -1.30                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.26 A                  |
| x-ray target function (ml) for work reflections: 5.644562                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.939998              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.429  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.549153              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 106.475  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1987      final r-factor (work) = 0.1538          |
| start r-factor (free) = 0.2581      final r-factor (free) = 0.2064          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.3101 = 3.94 * 0.50 * 5.6980 + 1.00 * 0.0850                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.9750 = 3.94 * 0.50 * 5.5397 + 1.00 * 0.0618                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1538      final r-factor (work) = 0.1410          |
| start r-factor (free) = 0.2064      final r-factor (free) = 0.1986          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.5940 = 1.55 * 1.00 * 5.5397 + 1.00 * 0.0121                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.3416 = 1.55 * 1.00 * 5.3770 + 1.00 * 0.0118                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.280)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.59  18.10    None  None   None       |
|    all(noH): 2823   0      0.00    102.59  18.10    None  None   None       |
|    Sol.    : 438    0      2.67    102.59  44.57    None  None   None       |
|    Mac.    : 2385   0      0.00    91.77   13.24    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 -  10.259: 1112   |   5:    51.296 -  61.555:  113        |
|      1:    10.259 -  20.518: 1043   |   6:    61.555 -  71.814:   72        |
|      2:    20.518 -  30.777:  213   |   7:    71.814 -  82.073:   22        |
|      3:    30.777 -  41.036:  129   |   8:    82.073 -  92.332:    4        |
|      4:    41.036 -  51.296:  114   |   9:    92.332 - 102.591:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1410 r_free = 0.1986             target_work(ml) = 5.355         |
| occupancies: max = 1.00  min = 0.06   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1408 r_free = 0.1983             target_work(ml) = 5.354         |
| occupancies: max = 1.00  min = 0.04   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1408   r_free= 0.1983   ksol= 0.32   Bsol= 40.30   scale= 1.035   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.12,-1.13,-0.64,-0.00,-0.00,-0.00); trace/3= -1.30                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.353530                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1409   r_free= 0.1981   ksol= 0.31   Bsol= 40.30   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.63,-1.96,-0.83,-0.00,-0.00,-0.00); trace/3= -1.81                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.351290                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.895210              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 116.537  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.827751              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 120.308  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1409      final r-factor (work) = 0.1225          |
| start r-factor (free) = 0.1981      final r-factor (free) = 0.1773          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.5400 = 3.90 * 0.50 * 5.3801 + 1.00 * 0.0618                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.3829 = 3.90 * 0.50 * 5.2978 + 1.00 * 0.0648                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1225      final r-factor (work) = 0.1184          |
| start r-factor (free) = 0.1773      final r-factor (free) = 0.1699          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.6948 = 1.83 * 1.00 * 5.2978 + 1.00 * 0.0117                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.5532 = 1.83 * 1.00 * 5.2207 + 1.00 * 0.0112                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.280)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.61  17.75    None  None   None       |
|    all(noH): 2823   0      0.00    101.61  17.75    None  None   None       |
|    Sol.    : 438    0      0.00    101.61  44.20    None  None   None       |
|    Mac.    : 2385   0      0.00    98.35   12.89    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.161: 1146   |   5:    50.803 -  60.964:  110        |
|      1:    10.161 -  20.321: 1037   |   6:    60.964 -  71.125:   67        |
|      2:    20.321 -  30.482:  213   |   7:    71.125 -  81.285:   29        |
|      3:    30.482 -  40.643:  113   |   8:    81.285 -  91.446:    8        |
|      4:    40.643 -  50.803:   98   |   9:    91.446 - 101.607:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1184 r_free = 0.1699             target_work(ml) = 5.196         |
| occupancies: max = 1.00  min = 0.04   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1183 r_free = 0.1699             target_work(ml) = 5.196         |
| occupancies: max = 1.00  min = 0.02   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1183   r_free= 0.1699   ksol= 0.31   Bsol= 40.30   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.63,-1.96,-0.83,-0.00,-0.00,-0.00); trace/3= -1.81                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.195647                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1183   r_free= 0.1698   ksol= 0.32   Bsol= 42.10   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.60,-1.99,-0.69,-0.00,-0.00,-0.00); trace/3= -1.76                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.195309                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.324475              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 138.263  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.338407              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 112.012  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1183      final r-factor (work) = 0.1146          |
| start r-factor (free) = 0.1698      final r-factor (free) = 0.1656          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.1321 = 2.32 * 0.50 * 5.2204 + 1.00 * 0.0648                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.0830 = 2.32 * 0.50 * 5.1856 + 1.00 * 0.0561                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1146      final r-factor (work) = 0.1131          |
| start r-factor (free) = 0.1656      final r-factor (free) = 0.1638          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 17.3228 = 3.34 * 1.00 * 5.1856 + 1.00 * 0.0111                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 17.2651 = 3.34 * 1.00 * 5.1683 + 1.00 * 0.0111                              |
|-----------------------------------------------------------------------------|
| number of iterations = 19      |    number of function evaluations = 20     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.280)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.97  17.49    None  None   None       |
|    all(noH): 2823   0      0.00    102.97  17.49    None  None   None       |
|    Sol.    : 438    0      0.58    101.58  43.53    None  None   None       |
|    Mac.    : 2385   0      0.00    102.97  12.70    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 -  10.297: 1219   |   5:    51.485 -  61.782:   89        |
|      1:    10.297 -  20.594:  986   |   6:    61.782 -  72.078:   60        |
|      2:    20.594 -  30.891:  205   |   7:    72.078 -  82.375:   28        |
|      3:    30.891 -  41.188:  111   |   8:    82.375 -  92.672:   13        |
|      4:    41.188 -  51.485:  110   |   9:    92.672 - 102.969:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1131 r_free = 0.1638             target_work(ml) = 5.165         |
| occupancies: max = 1.00  min = 0.02   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1131 r_free = 0.1638             target_work(ml) = 5.164         |
| occupancies: max = 1.00  min = 0.02   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1131   r_free= 0.1638   ksol= 0.32   Bsol= 42.10   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.60,-1.99,-0.69,-0.00,-0.00,-0.00); trace/3= -1.76                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.164488                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7184 -  4.6550 0.99   1398  153 0.0997 0.1298      5.3997      5.5609|
|  2:  4.6550 -  3.7143 0.99   1340  153 0.0832 0.1157      5.4356       5.633|
|  3:  3.7143 -  3.2506 0.99   1310  146 0.1058 0.1537      5.4848      5.8527|
|  4:  3.2506 -  2.9560 0.99   1311  139 0.1226 0.1737      5.4638      5.6482|
|  5:  2.9560 -  2.7456 0.99   1308  146 0.1327 0.1716      5.3407      5.5594|
|  6:  2.7456 -  2.5846 0.99   1292  148 0.1250 0.1943      5.2296      5.4909|
|  7:  2.5846 -  2.4558 0.99   1286  144 0.1255 0.1660      5.1762      5.3522|
|  8:  2.4558 -  2.3494 0.98   1283  140 0.1197 0.1698      5.1058      5.3368|
|  9:  2.3494 -  2.2593 0.98   1276  145 0.1195 0.1890       5.052      5.3608|
| 10:  2.2593 -  2.1816 0.99   1279  139 0.1119 0.1781      4.9718      5.1917|
| 11:  2.1816 -  2.1135 0.98   1269  140 0.1130 0.1905      4.9659      5.3073|
| 12:  2.1135 -  2.0533 0.97   1259  140 0.1188 0.1708       4.917      5.2271|
| 13:  2.0533 -  1.9994 1.00   1281  142 0.1132 0.1890      4.8135      5.0546|
| 14:  1.9994 -  1.9507 0.57    738   84 0.1025 0.1827      4.6832      4.9927|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7184 -  4.6550  1398   153  0.94   9.70   0.98     0.96       7714.96|
|  2:  4.6550 -  3.7143  1340   153  0.95   8.04   1.03     1.02       9339.17|
|  3:  3.7143 -  3.2506  1310   146  0.93  11.50   1.05     1.04      10796.59|
|  4:  3.2506 -  2.9560  1311   139  0.92  14.03   1.03     1.02      10665.90|
|  5:  2.9560 -  2.7456  1308   146  0.90  16.06   1.02     0.99       8671.21|
|  6:  2.7456 -  2.5846  1292   148  0.90  16.50   0.99     0.96       7379.22|
|  7:  2.5846 -  2.4558  1286   144  0.90  16.15   1.00     0.96       6447.10|
|  8:  2.4558 -  2.3494  1283   140  0.90  15.83   1.01     0.98       5830.60|
|  9:  2.3494 -  2.2593  1276   145  0.91  15.87   1.01     0.97       5258.07|
| 10:  2.2593 -  2.1816  1279   139  0.89  16.72   1.01     0.97       4725.63|
| 11:  2.1816 -  2.1135  1269   140  0.90  16.84   1.01     0.98       4792.63|
| 12:  2.1135 -  2.0533  1259   140  0.90  16.83   1.02     1.02       4361.42|
| 13:  2.0533 -  1.9994  1281   142  0.90  16.51   1.01     0.99       3596.11|
| 14:  1.9994 -  1.9507   738    84  0.91  14.71   1.00     0.97       2715.39|
|alpha:            min =        0.96 max =            1.04 mean =         0.99|
|beta:             min =     2715.39 max =        10796.59 mean =      6750.48|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.97 mean =        14.60|
|phase err.(test): min =        0.00 max =           89.76 mean =        14.23|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1132   r_free= 0.1639   ksol= 0.32   Bsol= 42.10   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.53,-1.99,-0.60,-0.00,-0.00,-0.00); trace/3= -1.70                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.163578                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.72 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1132   r_free= 0.1639   ksol= 0.32   Bsol= 42.10   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.53,-1.99,-0.60,-0.00,-0.00,-0.00); trace/3= -1.70                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.163578                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7184 -  4.6550 0.99   1398  153 0.0991 0.1307      5.3867      5.5421|
|  2:  4.6550 -  3.7143 0.99   1340  153 0.0851 0.1168      5.4435      5.6465|
|  3:  3.7143 -  3.2506 0.99   1310  146 0.1066 0.1533      5.4896      5.8433|
|  4:  3.2506 -  2.9560 0.99   1311  139 0.1222 0.1743      5.4614       5.652|
|  5:  2.9560 -  2.7456 0.99   1308  146 0.1324 0.1706       5.341      5.5558|
|  6:  2.7456 -  2.5846 0.99   1292  148 0.1252 0.1936      5.2288      5.4899|
|  7:  2.5846 -  2.4558 0.99   1286  144 0.1255 0.1661      5.1748      5.3522|
|  8:  2.4558 -  2.3494 0.98   1283  140 0.1193 0.1695      5.1039      5.3362|
|  9:  2.3494 -  2.2593 0.98   1276  145 0.1193 0.1889      5.0505      5.3627|
| 10:  2.2593 -  2.1816 0.99   1279  139 0.1116 0.1780      4.9706      5.1905|
| 11:  2.1816 -  2.1135 0.98   1269  140 0.1126 0.1904      4.9645      5.3065|
| 12:  2.1135 -  2.0533 0.97   1259  140 0.1185 0.1707      4.9163      5.2278|
| 13:  2.0533 -  1.9994 1.00   1281  142 0.1130 0.1889      4.8132      5.0541|
| 14:  1.9994 -  1.9507 0.57    738   84 0.1025 0.1821      4.6826      4.9923|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.7184 -  4.6550  1398   153  0.94   9.39   0.98     0.96       7465.97|
|  2:  4.6550 -  3.7143  1340   153  0.95   8.08   1.04     1.02       9283.56|
|  3:  3.7143 -  3.2506  1310   146  0.93  11.58   1.05     1.05      10922.25|
|  4:  3.2506 -  2.9560  1311   139  0.92  14.08   1.03     1.02      10661.61|
|  5:  2.9560 -  2.7456  1308   146  0.90  16.08   1.02     0.99       8674.12|
|  6:  2.7456 -  2.5846  1292   148  0.90  16.49   0.99     0.96       7360.75|
|  7:  2.5846 -  2.4558  1286   144  0.90  16.17   1.00     0.96       6435.06|
|  8:  2.4558 -  2.3494  1283   140  0.90  15.81   1.01     0.98       5816.33|
|  9:  2.3494 -  2.2593  1276   145  0.90  15.87   1.01     0.98       5249.96|
| 10:  2.2593 -  2.1816  1279   139  0.89  16.71   1.01     0.97       4715.77|
| 11:  2.1816 -  2.1135  1269   140  0.90  16.82   1.01     0.98       4787.82|
| 12:  2.1135 -  2.0533  1259   140  0.90  16.84   1.03     1.02       4363.21|
| 13:  2.0533 -  1.9994  1281   142  0.90  16.50   1.02     0.99       3596.66|
| 14:  1.9994 -  1.9507   738    84  0.91  14.69   1.00     0.97       2711.04|
|alpha:            min =        0.96 max =            1.05 mean =         0.99|
|beta:             min =     2711.04 max =        10922.25 mean =      6730.81|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           90.00 mean =        14.59|
|phase err.(test): min =        0.00 max =           89.77 mean =        14.25|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.280)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.97  17.49    None  None   None       |
|    all(noH): 2823   0      0.00    102.97  17.49    None  None   None       |
|    Sol.    : 438    0      0.58    101.58  43.54    None  None   None       |
|    Mac.    : 2385   0      0.00    102.97  12.71    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -  10.300: 1219   |   5:    51.488 -  61.784:   89        |
|      1:    10.300 -  20.597:  986   |   6:    61.784 -  72.081:   60        |
|      2:    20.597 -  30.894:  205   |   7:    72.081 -  82.378:   28        |
|      3:    30.894 -  41.191:  111   |   8:    82.378 -  92.675:   13        |
|      4:    41.191 -  51.488:  110   |   9:    92.675 - 102.972:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 307         
Filter by distance & map next to the model:
   mapped sites are within: 0.426 - 4.210
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 304 from: 307
   mapped sites are within: 0.709 - 4.210

peak=   10.559 closest distance to " O   HOH Z 178 " =    1.915
peak=    6.819 closest distance to " O   HOH Z 385 " =    1.112
peak=    6.655 closest distance to " O   HOH Z 227 " =    1.838
peak=    6.403 closest distance to " O   HOH Z 142 " =    1.874
peak=    6.128 closest distance to " NE2 GLN A  11 " =    1.287
peak=    6.020 closest distance to " O   HOH Z 416 " =    1.376
peak=    5.836 closest distance to " O   HOH Z 236 " =    1.594
peak=    5.721 closest distance to " O   HOH Z 117 " =    1.385
peak=    5.712 closest distance to " O   HOH Z 112 " =    1.523
peak=    5.543 closest distance to " CB  ARG A 275 " =    0.978
peak=    5.454 closest distance to " CG  PRO A  54 " =    1.266
peak=    5.363 closest distance to " O   HOH Z  65 " =    1.046
peak=    5.325 closest distance to " O   HOH Z 126 " =    2.126
peak=    5.175 closest distance to " NH2 ARG A  56 " =    2.096
peak=    5.146 closest distance to " O   HOH Z 417 " =    2.358
peak=    5.138 closest distance to " O   HOH Z   9 " =    1.190
peak=    5.083 closest distance to " CB  PRO A  54 " =    1.002
peak=    5.063 closest distance to " O   HOH Z 287 " =    1.900
peak=    5.022 closest distance to " O   HOH Z 193 " =    1.554
peak=    4.963 closest distance to " CG  PRO A 213 " =    1.292
peak=    4.899 closest distance to " O   HOH Z 130 " =    2.556
peak=    4.841 closest distance to " CA  TYR A  30 " =    0.952
peak=    4.798 closest distance to " O   HOH Z 403 " =    1.527
peak=    4.664 closest distance to " O   HOH Z 427 " =    2.402
peak=    4.629 closest distance to " NZ  LYS A 117 " =    2.881
peak=    4.623 closest distance to " CB  GLN A 223 " =    1.563
peak=    4.621 closest distance to " O   HOH Z 298 " =    1.864
peak=    4.585 closest distance to " O   HOH Z 380 " =    1.819
peak=    4.582 closest distance to " O   HOH Z 124 " =    1.312
peak=    4.534 closest distance to " CG  PRO A  90 " =    1.092
peak=    4.531 closest distance to " O   HOH Z 423 " =    1.470
peak=    4.517 closest distance to " O   HOH Z 130 " =    1.164
peak=    4.507 closest distance to " O   HOH Z 371 " =    1.849
peak=    4.493 closest distance to " CB  ASN A 148 " =    1.322
peak=    4.479 closest distance to " O   SER A  87 " =    2.401
peak=    4.474 closest distance to " O  BHOH Z  74 " =    1.215
peak=    4.458 closest distance to " O   HOH Z  78 " =    1.642
peak=    4.458 closest distance to " O   HOH Z 406 " =    1.530
peak=    4.400 closest distance to " O   HOH Z 427 " =    1.100
peak=    4.392 closest distance to " O   HOH Z 232 " =    2.345
peak=    4.382 closest distance to " O   HOH Z 378 " =    1.003
peak=    4.366 closest distance to " O   HOH Z 425 " =    1.380
peak=    4.339 closest distance to " O   HOH Z 327 " =    1.802
peak=    4.293 closest distance to " O   HOH Z  69 " =    2.233
peak=    4.285 closest distance to " OG BSER A 164 " =    2.071
peak=    4.272 closest distance to " O   HOH Z 403 " =    1.946
peak=    4.261 closest distance to " O   HOH Z 211 " =    1.112
peak=    4.243 closest distance to " O   HOH Z 126 " =    1.476
peak=    4.238 closest distance to " O   HOH Z 352 " =    1.366
peak=    4.226 closest distance to " O   HOH Z  24 " =    1.568
peak=    4.202 closest distance to " O   HOH Z 250 " =    1.520
peak=    4.195 closest distance to " O   HOH Z  57 " =    2.369
peak=    4.182 closest distance to " O   HOH Z 189 " =    1.971
peak=    4.178 closest distance to " CB  SER A  63 " =    1.256
peak=    4.167 closest distance to " O   HOH Z 425 " =    2.042
peak=    4.164 closest distance to " O   HOH Z 394 " =    1.682
peak=    4.161 closest distance to " O   HOH Z 272 " =    1.805
peak=    4.106 closest distance to " O   HOH Z 166 " =    1.464
peak=    4.088 closest distance to " O   HOH Z 371 " =    2.170
peak=    4.081 closest distance to " O   HOH Z  63 " =    1.504
peak=    4.057 closest distance to " CB  THR A  31 " =    1.694
peak=    4.054 closest distance to " CE  LYS A 119 " =    1.274
peak=    4.047 closest distance to " O   HOH Z 213 " =    1.674
peak=    4.046 closest distance to " O   HOH Z  44 " =    1.784
peak=    4.004 closest distance to " CG  PRO A 243 " =    1.117
peak=    3.997 closest distance to " CB  GLN A 183 " =    1.216
peak=    3.996 closest distance to " O   HOH Z   3 " =    2.167
peak=    3.996 closest distance to " NZ  LYS A 119 " =    2.619
peak=    3.993 closest distance to " CB  ASN A 148 " =    1.888
peak=    3.980 closest distance to " O   HOH Z 316 " =    2.944
peak=    3.978 closest distance to " O   HOH Z 144 " =    2.138
peak=    3.975 closest distance to " CG AARG A 275 " =    0.976
peak=    3.965 closest distance to " CB  GLU A 277 " =    3.494
peak=    3.958 closest distance to " CG2 VAL A 257 " =    0.903
peak=    3.955 closest distance to " O   HOH Z 431 " =    1.092
peak=    3.940 closest distance to " O   HOH Z 234 " =    3.492
peak=    3.937 closest distance to " O   HOH Z 132 " =    1.080
peak=    3.933 closest distance to " O   HOH Z  32 " =    1.861
peak=    3.913 closest distance to " O   HOH Z 361 " =    3.513
peak=    3.894 closest distance to " O   HOH Z 130 " =    2.326
peak=    3.892 closest distance to " O   HOH Z 286 " =    2.341
peak=    3.892 closest distance to " O   HOH Z   1 " =    1.560
peak=    3.887 closest distance to " CB  ARG A 190 " =    1.802
peak=    3.883 closest distance to " CG  GLN A  58 " =    0.907
peak=    3.880 closest distance to " CB  GLU A 128 " =    1.031
peak=    3.872 closest distance to " O   HOH Z 346 " =    1.672
peak=    3.859 closest distance to " CA  ASN A 127 " =    1.054
peak=    3.855 closest distance to " O   HOH Z  92 " =    1.176
peak=    3.850 closest distance to " O   HOH Z 287 " =    1.539
peak=    3.842 closest distance to " CB  SER A  26 " =    1.726
peak=    3.827 closest distance to " ND2 ASN A 187 " =    1.337
peak=    3.822 closest distance to " O   HOH Z  61 " =    1.514
peak=    3.808 closest distance to " O   HOH Z 106 " =    2.736
peak=    3.796 closest distance to " O   HOH Z   6 " =    2.177
peak=    3.795 closest distance to " CB  SER A   3 " =    1.238
peak=    3.792 closest distance to " OD1 ASN A  69 " =    2.380
peak=    3.780 closest distance to " O   HOH Z 227 " =    2.044
peak=    3.774 closest distance to " CB  ALA A 114 " =    1.498
peak=    3.774 closest distance to " CB  LYS A 117 " =    1.158
peak=    3.772 closest distance to " O   HOH Z 365 " =    2.599
peak=    3.768 closest distance to " O   HOH Z 203 " =    1.535
peak=    3.766 closest distance to " O   HOH Z 212 " =    1.515
peak=    3.749 closest distance to " CB  ARG A  79 " =    1.464
peak=    3.742 closest distance to " N   GLU A   2 " =    1.362
peak=    3.739 closest distance to " O   HOH Z 423 " =    1.783
peak=    3.732 closest distance to " CG  TRP A 179 " =    2.165
peak=    3.732 closest distance to " O   HOH Z 290 " =    1.046
peak=    3.726 closest distance to " CA  ALA A 129 " =    1.290
peak=    3.712 closest distance to " O   HOH Z 422 " =    2.431
peak=    3.710 closest distance to " O   HOH Z 128 " =    2.011
peak=    3.709 closest distance to " NH1AARG A 145 " =    1.224
peak=    3.708 closest distance to " CG  PRO A 198 " =    1.234
peak=    3.708 closest distance to " CG1 ILE A 120 " =    1.443
peak=    3.706 closest distance to " O   HOH Z 357 " =    1.823
peak=    3.693 closest distance to " NZ  LYS A 117 " =    1.458
peak=    3.680 closest distance to " O   HOH Z 434 " =    1.181
peak=    3.675 closest distance to " OG BSER A  99 " =    2.373
peak=    3.667 closest distance to " CG1 ILE A  33 " =    1.127
peak=    3.666 closest distance to " O   HOH Z  69 " =    0.965
peak=    3.666 closest distance to " NH1BARG A 145 " =    1.346
peak=    3.664 closest distance to " O   HOH Z 414 " =    1.272
peak=    3.651 closest distance to " CD  GLN A 194 " =    1.477
peak=    3.649 closest distance to " O   HOH Z  11 " =    1.503
peak=    3.646 closest distance to " O   HOH Z  68 " =    2.012
peak=    3.643 closest distance to " O   HOH Z  97 " =    1.917
peak=    3.640 closest distance to " O   HOH Z  93 " =    2.300
peak=    3.633 closest distance to " CB  VAL A 202 " =    1.622
peak=    3.630 closest distance to " CB  GLU A 152 " =    1.259
peak=    3.610 closest distance to " CG2 VAL A 197 " =    1.092
peak=    3.595 closest distance to " O   HOH Z 305 " =    3.613
peak=    3.591 closest distance to " CB  SER A 276 " =    1.337
peak=    3.562 closest distance to " O   HOH Z  43 " =    2.376
peak=    3.554 closest distance to " CE  LYS A  76 " =    0.800
peak=    3.551 closest distance to " O   HOH Z 146 " =    1.560
peak=    3.544 closest distance to " O   HOH Z 402 " =    1.369
peak=    3.542 closest distance to " CB  VAL A 265 " =    1.290
peak=    3.541 closest distance to " O   HOH Z 313 " =    1.638
peak=    3.539 closest distance to " CB  TRP A 266 " =    1.247
peak=    3.536 closest distance to " O   HOH Z 272 " =    2.132
peak=    3.528 closest distance to " CA  ALA A 299 " =    0.922
peak=    3.520 closest distance to " CD  LYS A  76 " =    1.822
peak=    3.520 closest distance to " O   HOH Z 368 " =    1.939
peak=    3.518 closest distance to " O   HOH Z 336 " =    1.824
peak=    3.512 closest distance to " CA  ALA A  84 " =    1.266
peak=    3.507 closest distance to " N   PHE A 130 " =    1.205
peak=    3.501 closest distance to " O   HOH Z 362 " =    1.931
peak=    3.500 closest distance to " CA  ASN A 215 " =    0.968
peak=    3.499 closest distance to " O   HOH Z  80 " =    1.953
peak=    3.494 closest distance to " C   PRO A 198 " =    1.551
peak=    3.487 closest distance to " CB  PHE A 130 " =    1.045
peak=    3.483 closest distance to " CE3 TRP A  85 " =    1.063
peak=    3.483 closest distance to " O   HOH Z  61 " =    1.615
peak=    3.480 closest distance to " NE2 GLN A  58 " =    3.974
peak=    3.471 closest distance to " O   HOH Z 344 " =    3.167
peak=    3.468 closest distance to " O   HOH Z 207 " =    2.118
peak=    3.467 closest distance to " O   HOH Z  40 " =    2.003
peak=    3.466 closest distance to " O   HOH Z 245 " =    1.333
peak=    3.461 closest distance to " CA  ARG A 195 " =    1.356
peak=    3.458 closest distance to " O   HOH Z 109 " =    2.219
peak=    3.456 closest distance to " O   HOH Z 257 " =    2.102
peak=    3.454 closest distance to " CA  ALA A  21 " =    1.126
peak=    3.447 closest distance to " CB  GLN A  88 " =    1.243
peak=    3.446 closest distance to " O   HOH Z 218 " =    1.587
peak=    3.445 closest distance to " O   HOH Z 173 " =    2.124
peak=    3.442 closest distance to " ND2 ASN A 249 " =    0.892
peak=    3.439 closest distance to " O   HOH Z  50 " =    2.059
peak=    3.439 closest distance to " O   HOH Z 189 " =    2.723
peak=    3.429 closest distance to " O   HOH Z 389 " =    1.231
peak=    3.424 closest distance to " CB  ARG A 139 " =    1.072
peak=    3.423 closest distance to " CG  MET A 185 " =    1.428
peak=    3.417 closest distance to " O   HOH Z 345 " =    3.022
peak=    3.416 closest distance to " O   HOH Z 217 " =    2.178
peak=    3.413 closest distance to " CG  LEU A 167 " =    1.288
peak=    3.411 closest distance to " CZ  PHE A  38 " =    1.141
peak=    3.410 closest distance to " CD  ARG A 269 " =    0.976
peak=    3.407 closest distance to " O   HOH Z 153 " =    3.536
peak=    3.406 closest distance to " CB  ASP A 191 " =    1.229
peak=    3.405 closest distance to " O   HOH Z 189 " =    2.061
peak=    3.400 closest distance to " O   HOH Z 412 " =    1.482
peak=    3.399 closest distance to " CB  TRP A 179 " =    1.111
peak=    3.399 closest distance to " O   HOH Z 119 " =    4.210
peak=    3.396 closest distance to " CD2 LEU A 297 " =    1.020
peak=    3.394 closest distance to " O   HOH Z 139 " =    1.019
peak=    3.382 closest distance to " O   ALA A   1 " =    1.573
peak=    3.381 closest distance to " O   HOH Z 407 " =    1.188
peak=    3.377 closest distance to " O   HOH Z 194 " =    1.865
peak=    3.377 closest distance to " O   HOH Z 128 " =    1.957
peak=    3.376 closest distance to " O   HOH Z 438 " =    2.166
peak=    3.375 closest distance to " O   HOH Z 437 " =    1.710
peak=    3.366 closest distance to " O   HOH Z 153 " =    1.703
peak=    3.358 closest distance to " CB  SER A 216 " =    0.866
peak=    3.356 closest distance to " O   HOH Z 154 " =    1.822
peak=    3.356 closest distance to " CA  LEU A 300 " =    1.030
peak=    3.353 closest distance to " O   HOH Z 247 " =    1.088
peak=    3.350 closest distance to " O   PRO A 198 " =    1.200
peak=    3.344 closest distance to " O   HOH Z 155 " =    1.613
peak=    3.342 closest distance to " O   HOH Z 214 " =    2.416
peak=    3.336 closest distance to " CG2 ILE A 120 " =    1.182
peak=    3.335 closest distance to " N   TRP A 150 " =    1.560
peak=    3.331 closest distance to " N   HIS A  86 " =    1.478
peak=    3.330 closest distance to " O   HOH Z 408 " =    1.425
peak=    3.324 closest distance to " CB  HIS A 108 " =    0.860
peak=    3.324 closest distance to " O   HOH Z 423 " =    2.065
peak=    3.322 closest distance to " CG2 VAL A 232 " =    0.905
peak=    3.320 closest distance to " O   HOH Z 145 " =    1.215
peak=    3.320 closest distance to " CB  ARG A 219 " =    0.801
peak=    3.320 closest distance to " O   HOH Z 162 " =    2.007
peak=    3.318 closest distance to " O   HOH Z 111 " =    2.656
peak=    3.310 closest distance to " O   HOH Z 411 " =    3.617
peak=    3.307 closest distance to " CG2 VAL A 202 " =    1.492
peak=    3.307 closest distance to " O   HOH Z 299 " =    2.461
peak=    3.301 closest distance to " O   HOH Z 104 " =    1.194
peak=    3.297 closest distance to " O   HOH Z 156 " =    3.294
peak=    3.295 closest distance to " O   HOH Z 368 " =    2.641
peak=    3.293 closest distance to " O   HOH Z 156 " =    2.955
peak=    3.292 closest distance to " CA  PHE A 283 " =    1.312
peak=    3.287 closest distance to " O   HOH Z   9 " =    1.879
peak=    3.286 closest distance to " O   HOH Z 337 " =    3.357
peak=    3.284 closest distance to " CG  LEU A 101 " =    1.056
peak=    3.281 closest distance to " N   GLN A 278 " =    1.158
peak=    3.281 closest distance to " N   SER A  97 " =    0.936
peak=    3.278 closest distance to " O   HOH Z  88 " =    2.507
peak=    3.275 closest distance to " OG  SER A  62 " =    2.870
peak=    3.271 closest distance to " O   HOH Z 389 " =    1.494
peak=    3.270 closest distance to " CB  SER A  62 " =    1.264
peak=    3.268 closest distance to " CB  LEU A 228 " =    1.049
peak=    3.268 closest distance to " O   HOH Z 365 " =    1.557
peak=    3.267 closest distance to " CB  ARG A  79 " =    1.314
peak=    3.267 closest distance to " CB  TYR A 169 " =    0.827
peak=    3.264 closest distance to " O   HOH Z 174 " =    2.438
peak=    3.264 closest distance to " O   HOH Z 111 " =    1.510
peak=    3.257 closest distance to " CB  ASN A 215 " =    1.017
peak=    3.256 closest distance to " O   HOH Z 227 " =    1.919
peak=    3.252 closest distance to " N   CYS A 260 " =    0.858
peak=    3.251 closest distance to " CA  LYS A 290 " =    1.427
peak=    3.249 closest distance to " CB  THR A 157 " =    1.026
peak=    3.246 closest distance to " CE AMET A  47 " =    1.217
peak=    3.236 closest distance to " CB  LEU A 300 " =    1.020
peak=    3.236 closest distance to " OH  TYR A 116 " =    1.014
peak=    3.230 closest distance to " CB  GLN A  89 " =    1.440
peak=    3.230 closest distance to " CD2 TRP A 179 " =    1.330
peak=    3.226 closest distance to " O   HOH Z 193 " =    1.996
peak=    3.225 closest distance to " O   HOH Z 435 " =    1.414
peak=    3.224 closest distance to " O   HOH Z 116 " =    2.599
peak=    3.219 closest distance to " O   HOH Z  88 " =    2.571
peak=    3.215 closest distance to " NH2AARG A 190 " =    1.765
peak=    3.213 closest distance to " O   HOH Z 373 " =    1.491
peak=    3.207 closest distance to " O  BHOH Z 338 " =    2.384
peak=    3.207 closest distance to " CG  GLN A  89 " =    1.414
peak=    3.206 closest distance to " SD BMET A  47 " =    1.153
peak=    3.206 closest distance to " O   HOH Z 132 " =    1.905
peak=    3.202 closest distance to " OG1 THR A 221 " =    1.273
peak=    3.197 closest distance to " O   HOH Z 342 " =    0.855
peak=    3.197 closest distance to " CE ALYS A 290 " =    1.162
peak=    3.196 closest distance to " OD1BASN A 224 " =    2.163
peak=    3.195 closest distance to " CA  ASN A 176 " =    1.479
peak=    3.194 closest distance to " O   HOH Z 175 " =    2.039
peak=    3.190 closest distance to " O   HOH Z 426 " =    1.695
peak=    3.186 closest distance to " O   HOH Z 433 " =    1.801
peak=    3.180 closest distance to " CH2 TRP A  92 " =    2.094
peak=    3.179 closest distance to " CD1 ILE A 263 " =    1.451
peak=    3.177 closest distance to " CD  LYS A 166 " =    1.331
peak=    3.177 closest distance to " O   HOH Z 218 " =    2.153
peak=    3.175 closest distance to " O   HOH Z 189 " =    2.048
peak=    3.173 closest distance to " N   ALA A   1 " =    3.207
peak=    3.169 closest distance to " CA  ASP A 140 " =    1.535
peak=    3.166 closest distance to " NE2 GLN A  55 " =    0.709
peak=    3.163 closest distance to " O   HOH Z 405 " =    1.057
peak=    3.162 closest distance to " O   HOH Z  59 " =    1.372
peak=    3.161 closest distance to " O   HOH Z   7 " =    1.448
peak=    3.161 closest distance to " O   HOH Z 158 " =    2.712
peak=    3.158 closest distance to " CA  ALA A 291 " =    0.787
peak=    3.156 closest distance to " O   HOH Z 172 " =    2.510
peak=    3.147 closest distance to " O   HOH Z   1 " =    1.672
peak=    3.142 closest distance to " O   HOH Z 303 " =    1.704
peak=    3.139 closest distance to " CA  ARG A  36 " =    1.014
peak=    3.137 closest distance to " CA  ARG A 102 " =    1.129
peak=    3.136 closest distance to " O   HOH Z 128 " =    2.835
peak=    3.133 closest distance to " CB  GLU A 175 " =    0.895
peak=    3.132 closest distance to " O   HOH Z  47 " =    1.580
peak=    3.128 closest distance to " O   HOH Z 162 " =    2.136
peak=    3.128 closest distance to " CB  ASN A 187 " =    1.172
peak=    3.127 closest distance to " CG2 ILE A  20 " =    1.098
peak=    3.126 closest distance to " O   HOH Z  47 " =    1.563
peak=    3.124 closest distance to " O   HOH Z  48 " =    1.545
peak=    3.120 closest distance to " CG1 VAL A 174 " =    1.415
peak=    3.118 closest distance to " O   HOH Z  26 " =    1.323
peak=    3.116 closest distance to " O   HOH Z 166 " =    1.666
peak=    3.112 closest distance to " O   HOH Z 334 " =    1.426
peak=    3.106 closest distance to " O   HOH Z 234 " =    2.082
peak=    3.102 closest distance to " CB  ASN A 142 " =    1.045
peak=    3.100 closest distance to " O   HOH Z  44 " =    2.929
peak=    3.095 closest distance to " CB  ARG A 156 " =    0.991
peak=    3.082 closest distance to " CD2 TYR A 186 " =    1.043
peak=    3.079 closest distance to " CA  LEU A  83 " =    1.585
peak=    3.077 closest distance to " CB  PHE A 204 " =    0.788
peak=    3.072 closest distance to " NH1 ARG A  14 " =    1.152
peak=    3.072 closest distance to " O   HOH Z 327 " =    1.883
peak=    3.071 closest distance to " CG  MET A 113 " =    1.075
peak=    3.071 closest distance to " O   HOH Z  94 " =    1.901
peak=    3.066 closest distance to " CE1 HIS A 108 " =    1.298
peak=    3.059 closest distance to " O   HOH Z 419 " =    1.674
peak=    3.023 closest distance to " O   HOH Z 145 " =    1.765
peak=    3.018 closest distance to " O   HOH Z  85 " =    2.137

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 210         
Filter by distance & map next to the model:
   mapped sites are within: 0.799 - 5.441
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 210 from: 210
   mapped sites are within: 0.799 - 5.441

peak=   -4.796 closest distance to " O   HOH Z 385 " =    1.302
peak=   -4.666 closest distance to " OG BSER A 134 " =    1.436
peak=   -4.372 closest distance to " O   PRO A 198 " =    1.206
peak=   -4.312 closest distance to " O   HOH Z 198 " =    1.689
peak=   -4.223 closest distance to " CG2 ILE A  20 " =    2.829
peak=   -4.194 closest distance to " OD2 ASP A 191 " =    1.389
peak=   -4.172 closest distance to " O   HOH Z 185 " =    1.928
peak=   -4.162 closest distance to " CD1 LEU A 255 " =    2.826
peak=   -4.145 closest distance to " O   VAL A  67 " =    2.587
peak=   -4.126 closest distance to " CD  ARG A  14 " =    3.309
peak=   -4.104 closest distance to " O   SER A  95 " =    1.439
peak=   -4.077 closest distance to " OG  SER A   3 " =    1.580
peak=   -4.037 closest distance to " O   SER A 135 " =    1.490
peak=   -4.032 closest distance to " O   HOH Z 372 " =    2.454
peak=   -3.975 closest distance to " CG  GLN A  58 " =    1.066
peak=   -3.965 closest distance to " O   SER A  22 " =    2.404
peak=   -3.952 closest distance to " O   HOH Z 387 " =    2.380
peak=   -3.943 closest distance to " O   HOH Z 427 " =    1.730
peak=   -3.910 closest distance to " CD  ARG A 156 " =    2.036
peak=   -3.890 closest distance to " O   HOH Z 131 " =    4.119
peak=   -3.881 closest distance to " O   HOH Z 407 " =    2.325
peak=   -3.868 closest distance to " C   HIS A 108 " =    1.159
peak=   -3.837 closest distance to " CZ2 TRP A 274 " =    0.903
peak=   -3.836 closest distance to " O   HOH Z  13 " =    1.655
peak=   -3.832 closest distance to " OXT GLY A 302 " =    2.910
peak=   -3.800 closest distance to " O   HOH Z 348 " =    2.212
peak=   -3.799 closest distance to " CG2 ILE A  49 " =    2.669
peak=   -3.793 closest distance to " O   PRO A 198 " =    1.257
peak=   -3.774 closest distance to " O   HOH Z 351 " =    1.566
peak=   -3.767 closest distance to " N   GLN A  58 " =    1.706
peak=   -3.757 closest distance to " O   HOH Z 377 " =    2.048
peak=   -3.749 closest distance to " O   ALA A 161 " =    1.654
peak=   -3.747 closest distance to " O   HOH Z 150 " =    2.160
peak=   -3.746 closest distance to " NE  ARG A  36 " =    1.912
peak=   -3.736 closest distance to " O   PHE A 218 " =    1.384
peak=   -3.734 closest distance to " O   HOH Z 102 " =    1.476
peak=   -3.728 closest distance to " O   HOH Z 313 " =    1.634
peak=   -3.713 closest distance to " OG  SER A  97 " =    1.531
peak=   -3.688 closest distance to " OG  SER A  63 " =    1.434
peak=   -3.684 closest distance to " CZ  PHE A  59 " =    1.345
peak=   -3.672 closest distance to " OD1 ASN A 148 " =    1.629
peak=   -3.668 closest distance to " O   TRP A  70 " =    1.392
peak=   -3.657 closest distance to " O   ASP A 191 " =    1.890
peak=   -3.656 closest distance to " O   HOH Z  60 " =    1.816
peak=   -3.637 closest distance to " O   HOH Z  37 " =    1.494
peak=   -3.623 closest distance to " CG  LEU A  83 " =    2.156
peak=   -3.620 closest distance to " O   HOH Z 388 " =    1.963
peak=   -3.614 closest distance to " O   HOH Z 423 " =    2.591
peak=   -3.613 closest distance to " O   PRO A 163 " =    1.016
peak=   -3.608 closest distance to " N   ALA A 248 " =    1.682
peak=   -3.604 closest distance to " O   HOH Z 290 " =    1.084
peak=   -3.589 closest distance to " CB  ALA A 248 " =    2.073
peak=   -3.583 closest distance to " N   ALA A 226 " =    1.956
peak=   -3.580 closest distance to " O   HOH Z  11 " =    1.785
peak=   -3.574 closest distance to " O   HOH Z 412 " =    5.441
peak=   -3.565 closest distance to " O   HOH Z 213 " =    1.380
peak=   -3.564 closest distance to " O   HOH Z 211 " =    1.778
peak=   -3.554 closest distance to " O   HOH Z 100 " =    1.190
peak=   -3.554 closest distance to " ND2 ASN A 209 " =    1.586
peak=   -3.553 closest distance to " OD1 ASN A  39 " =    2.137
peak=   -3.553 closest distance to " OD2 ASP A 171 " =    2.000
peak=   -3.549 closest distance to " O   HOH Z  65 " =    1.139
peak=   -3.547 closest distance to " O   HOH Z 266 " =    4.727
peak=   -3.544 closest distance to " N   THR A 157 " =    1.470
peak=   -3.530 closest distance to " ND2 ASN A 187 " =    1.593
peak=   -3.529 closest distance to " OG1 THR A  82 " =    1.717
peak=   -3.528 closest distance to " NE2 GLN A  55 " =    1.462
peak=   -3.511 closest distance to " O   HOH Z 165 " =    2.372
peak=   -3.510 closest distance to " CE  MET A 105 " =    2.334
peak=   -3.505 closest distance to " CD2 LEU A 237 " =    2.308
peak=   -3.504 closest distance to " O   MET A  40 " =    2.803
peak=   -3.504 closest distance to " O   ILE A 120 " =    1.544
peak=   -3.487 closest distance to " O   HOH Z 134 " =    3.503
peak=   -3.485 closest distance to " CB  GLN A  55 " =    1.317
peak=   -3.481 closest distance to " CG  PRO A 243 " =    1.487
peak=   -3.479 closest distance to " O   HOH Z 250 " =    1.292
peak=   -3.477 closest distance to " CG1 VAL A 126 " =    2.549
peak=   -3.474 closest distance to " O   SER A   3 " =    1.147
peak=   -3.470 closest distance to " N   GLN A 122 " =    1.334
peak=   -3.466 closest distance to " NH1AARG A 275 " =    1.978
peak=   -3.462 closest distance to " CD  GLN A 223 " =    2.204
peak=   -3.456 closest distance to " CD1 ILE A 239 " =    2.268
peak=   -3.443 closest distance to " CD1 PHE A  59 " =    2.033
peak=   -3.439 closest distance to " ND2 ASN A  45 " =    1.068
peak=   -3.430 closest distance to " O   HOH Z 435 " =    2.919
peak=   -3.426 closest distance to " CD2 TYR A 293 " =    1.832
peak=   -3.425 closest distance to " OD2 ASP A 140 " =    1.094
peak=   -3.420 closest distance to " O   HOH Z  88 " =    1.625
peak=   -3.416 closest distance to " CZ  PHE A  38 " =    2.558
peak=   -3.412 closest distance to " O   HOH Z  90 " =    2.360
peak=   -3.409 closest distance to " OG  SER A  63 " =    1.103
peak=   -3.404 closest distance to " CD2 PHE A  61 " =    2.324
peak=   -3.398 closest distance to " O   HOH Z 231 " =    2.114
peak=   -3.394 closest distance to " CB  ALA A 131 " =    1.923
peak=   -3.385 closest distance to " CB  SER A 210 " =    1.231
peak=   -3.381 closest distance to " O   HOH Z 288 " =    1.231
peak=   -3.380 closest distance to " CG  PHE A 283 " =    2.585
peak=   -3.379 closest distance to " N   HIS A 207 " =    1.322
peak=   -3.377 closest distance to " C   ALA A 114 " =    2.024
peak=   -3.366 closest distance to " C   ALA A 158 " =    1.519
peak=   -3.366 closest distance to " CZ3 TRP A 123 " =    1.843
peak=   -3.365 closest distance to " OD2 ASP A  50 " =    1.462
peak=   -3.356 closest distance to " CG2 VAL A 296 " =    1.778
peak=   -3.351 closest distance to " O   HOH Z 421 " =    2.697
peak=   -3.350 closest distance to " O   HOH Z  28 " =    2.134
peak=   -3.349 closest distance to " CG  GLN A  88 " =    0.799
peak=   -3.349 closest distance to " O   HOH Z   1 " =    1.377
peak=   -3.347 closest distance to " O   VAL A 174 " =    2.263
peak=   -3.346 closest distance to " CD2 PHE A 225 " =    1.148
peak=   -3.346 closest distance to " C   LEU A   5 " =    0.983
peak=   -3.345 closest distance to " CA  GLY A 133 " =    1.904
peak=   -3.344 closest distance to " O   ALA A   1 " =    1.586
peak=   -3.344 closest distance to " CA  GLY A 241 " =    2.239
peak=   -3.342 closest distance to " CG1 VAL A 112 " =    2.984
peak=   -3.339 closest distance to " O   HOH Z 385 " =    1.921
peak=   -3.339 closest distance to " O   HOH Z 369 " =    2.249
peak=   -3.333 closest distance to " CB  TRP A  85 " =    2.185
peak=   -3.332 closest distance to " CB  PRO A 213 " =    2.139
peak=   -3.331 closest distance to " O   HOH Z 263 " =    3.125
peak=   -3.330 closest distance to " OE2 GLU A 152 " =    1.180
peak=   -3.325 closest distance to " ND2 ASN A  45 " =    1.458
peak=   -3.323 closest distance to " N   ASN A 127 " =    1.230
peak=   -3.315 closest distance to " O   ALA A  10 " =    1.638
peak=   -3.313 closest distance to " CB  ALA A   7 " =    1.939
peak=   -3.306 closest distance to " NH2 ARG A  79 " =    2.111
peak=   -3.305 closest distance to " OE1 GLN A 183 " =    1.238
peak=   -3.305 closest distance to " CB  ALA A 291 " =    2.128
peak=   -3.298 closest distance to " CE3 TRP A 274 " =    2.228
peak=   -3.297 closest distance to " CG  ARG A  66 " =    2.141
peak=   -3.291 closest distance to " CA  GLY A 133 " =    2.170
peak=   -3.291 closest distance to " CB  PHE A 192 " =    1.832
peak=   -3.290 closest distance to " ND2 ASN A  69 " =    1.617
peak=   -3.288 closest distance to " O   HOH Z 339 " =    1.730
peak=   -3.286 closest distance to " O   LEU A 300 " =    2.326
peak=   -3.285 closest distance to " O   HOH Z 298 " =    2.505
peak=   -3.276 closest distance to " CA  GLY A  98 " =    1.679
peak=   -3.273 closest distance to " O   HOH Z  24 " =    1.360
peak=   -3.272 closest distance to " CA  GLY A  57 " =    2.142
peak=   -3.270 closest distance to " O   HOH Z  49 " =    0.996
peak=   -3.267 closest distance to " CB  ALA A 114 " =    2.411
peak=   -3.264 closest distance to " O   HOH Z 256 " =    1.389
peak=   -3.261 closest distance to " OE1 GLU A 277 " =    1.932
peak=   -3.256 closest distance to " CB  ASP A 132 " =    2.430
peak=   -3.249 closest distance to " OD1 ASN A 170 " =    2.299
peak=   -3.247 closest distance to " O   HOH Z 140 " =    1.809
peak=   -3.247 closest distance to " O   GLN A 240 " =    1.703
peak=   -3.246 closest distance to " CD  GLU A 236 " =    1.077
peak=   -3.244 closest distance to " O   HOH Z 197 " =    3.154
peak=   -3.241 closest distance to " CG  GLU A 152 " =    1.318
peak=   -3.238 closest distance to " CG1 VAL A 230 " =    1.937
peak=   -3.235 closest distance to " O   HOH Z 298 " =    1.355
peak=   -3.228 closest distance to " CG  ARG A 259 " =    2.557
peak=   -3.224 closest distance to " CB  ALA A 244 " =    1.986
peak=   -3.222 closest distance to " O   SER A  87 " =    1.920
peak=   -3.222 closest distance to " CE3 TRP A 123 " =    1.411
peak=   -3.221 closest distance to " OH  TYR A 172 " =    1.725
peak=   -3.221 closest distance to " O   HOH Z 147 " =    1.431
peak=   -3.211 closest distance to " O   HOH Z 193 " =    1.762
peak=   -3.211 closest distance to " O   ALA A 180 " =    1.127
peak=   -3.209 closest distance to " O   HOH Z 352 " =    1.502
peak=   -3.203 closest distance to " CE2 TYR A  30 " =    2.722
peak=   -3.187 closest distance to " O   HOH Z 193 " =    1.528
peak=   -3.185 closest distance to " OG  SER A 245 " =    1.394
peak=   -3.185 closest distance to " O   HOH Z  64 " =    1.290
peak=   -3.184 closest distance to " CG  GLN A 278 " =    1.941
peak=   -3.179 closest distance to " O   HOH Z 198 " =    1.783
peak=   -3.179 closest distance to " CD  PRO A 198 " =    1.423
peak=   -3.178 closest distance to " O   HOH Z 139 " =    4.919
peak=   -3.177 closest distance to " O   GLN A 183 " =    1.448
peak=   -3.177 closest distance to " O   ILE A 106 " =    1.899
peak=   -3.176 closest distance to " O   GLN A  77 " =    1.876
peak=   -3.175 closest distance to " CB  PRO A 163 " =    2.589
peak=   -3.172 closest distance to " OD1 ASP A 191 " =    1.345
peak=   -3.172 closest distance to " CE BMET A  47 " =    1.362
peak=   -3.171 closest distance to " CG  MET A 105 " =    0.940
peak=   -3.170 closest distance to " O   ARG A 219 " =    1.772
peak=   -3.169 closest distance to " OG  SER A  87 " =    1.812
peak=   -3.164 closest distance to " ND2 ASN A  39 " =    1.343
peak=   -3.164 closest distance to " O   HOH Z 431 " =    1.665
peak=   -3.162 closest distance to " O   ALA A  34 " =    2.408
peak=   -3.160 closest distance to " OD1 ASN A 301 " =    2.005
peak=   -3.159 closest distance to " O   HOH Z  35 " =    2.481
peak=   -3.154 closest distance to " NE2 GLN A 278 " =    1.565
peak=   -3.153 closest distance to " N   GLN A  58 " =    1.229
peak=   -3.152 closest distance to " OE1 GLN A 223 " =    2.031
peak=   -3.152 closest distance to " O   HOH Z 236 " =    2.059
peak=   -3.152 closest distance to " CG  GLU A   2 " =    2.081
peak=   -3.150 closest distance to " O   HOH Z 137 " =    1.411
peak=   -3.150 closest distance to " O   HOH Z  68 " =    1.527
peak=   -3.142 closest distance to " OG BSER A 212 " =    2.015
peak=   -3.142 closest distance to " O   ARG A 145 " =    1.491
peak=   -3.136 closest distance to " O   HOH Z 389 " =    1.337
peak=   -3.127 closest distance to " NH1BARG A 145 " =    3.479
peak=   -3.118 closest distance to " O   HOH Z 318 " =    1.677
peak=   -3.114 closest distance to " CA  GLY A  23 " =    1.717
peak=   -3.111 closest distance to " O   GLU A 152 " =    1.413
peak=   -3.109 closest distance to " N   MET A 188 " =    1.972
peak=   -3.106 closest distance to " C   ASP A 124 " =    2.007
peak=   -3.091 closest distance to " O   HOH Z 122 " =    2.053
peak=   -3.087 closest distance to " CD1 ILE A 263 " =    2.634
peak=   -3.086 closest distance to " CD  LYS A 289 " =    2.356
peak=   -3.086 closest distance to " O   LYS A  76 " =    1.828
peak=   -3.084 closest distance to " O   THR A   4 " =    1.182
peak=   -3.084 closest distance to " CE1 HIS A  81 " =    1.756
peak=   -3.074 closest distance to " CD2 TRP A 150 " =    0.887
peak=   -3.073 closest distance to " O   HOH Z 166 " =    1.349
peak=   -3.055 closest distance to " SD  MET A 188 " =    1.218
peak=   -3.042 closest distance to " CZ  TYR A 169 " =    1.699
peak=   -3.040 closest distance to " OE1 GLN A  88 " =    1.066
peak=   -3.035 closest distance to " O   HOH Z 256 " =    1.556

================= 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    :  0.4559 0.4482   6.267509e+00   6.261556e+00
   1_bss:  0.4460 0.4405   6.259127e+00   6.246929e+00
   1_xyz:  0.3297 0.3629   6.048629e+00   6.107249e+00
   1_adp:  0.2964 0.3771   6.000230e+00   6.131208e+00
   1_occ:  0.2962 0.3781   6.000609e+00   6.132286e+00
   2_bss:  0.2935 0.3735   5.990547e+00   6.124562e+00
   2_xyz:  0.2214 0.2892   5.743611e+00   5.930036e+00
   2_adp:  0.1993 0.2600   5.651387e+00   5.850856e+00
   2_occ:  0.1989 0.2593   5.649462e+00   5.848693e+00
   3_bss:  0.1987 0.2581   5.644562e+00   5.842852e+00
   3_xyz:  0.1538 0.2064   5.417856e+00   5.636617e+00
   3_adp:  0.1410 0.1986   5.354603e+00   5.591870e+00
   3_occ:  0.1408 0.1983   5.353530e+00   5.590355e+00
   4_bss:  0.1409 0.1981   5.351290e+00   5.587527e+00
   4_xyz:  0.1225 0.1773   5.234547e+00   5.484436e+00
   4_adp:  0.1184 0.1699   5.196048e+00   5.443340e+00
   4_occ:  0.1183 0.1699   5.195647e+00   5.442869e+00
   5_bss:  0.1183 0.1698   5.195309e+00   5.442444e+00
   5_xyz:  0.1146 0.1656   5.173239e+00   5.420498e+00
   5_adp:  0.1131 0.1638   5.164799e+00   5.413950e+00
   5_occ:  0.1131 0.1638   5.164488e+00   5.413670e+00
   5_bss:  0.1132 0.1639   5.163578e+00   5.412431e+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:  0.349  20.000   0.118   1.943  -1.737   0.000  -0.000  -0.000
   1_xyz:  0.349  20.000   0.118   1.943  -1.737   0.000  -0.000  -0.000
   1_adp:  0.349  20.000   0.118   1.943  -1.737   0.000  -0.000  -0.000
   1_occ:  0.349  20.000   0.118   1.943  -1.737   0.000  -0.000  -0.000
   2_bss:  0.343  50.000  -1.463   0.035  -0.678   0.000  -0.000  -0.000
   2_xyz:  0.343  50.000  -1.463   0.035  -0.678   0.000  -0.000  -0.000
   2_adp:  0.343  50.000  -1.463   0.035  -0.678   0.000  -0.000  -0.000
   2_occ:  0.343  50.000  -1.463   0.035  -0.678   0.000  -0.000  -0.000
   3_bss:  0.324  40.296  -2.123  -1.127  -0.642  -0.000  -0.000  -0.000
   3_xyz:  0.324  40.296  -2.123  -1.127  -0.642  -0.000  -0.000  -0.000
   3_adp:  0.324  40.296  -2.123  -1.127  -0.642  -0.000  -0.000  -0.000
   3_occ:  0.324  40.296  -2.123  -1.127  -0.642  -0.000  -0.000  -0.000
   4_bss:  0.314  40.297  -2.633  -1.963  -0.828  -0.000  -0.000  -0.000
   4_xyz:  0.314  40.297  -2.633  -1.963  -0.828  -0.000  -0.000  -0.000
   4_adp:  0.314  40.297  -2.633  -1.963  -0.828  -0.000  -0.000  -0.000
   4_occ:  0.314  40.297  -2.633  -1.963  -0.828  -0.000  -0.000  -0.000
   5_bss:  0.316  42.095  -2.601  -1.993  -0.693  -0.000  -0.000  -0.000
   5_xyz:  0.316  42.095  -2.601  -1.993  -0.693  -0.000  -0.000  -0.000
   5_adp:  0.316  42.095  -2.601  -1.993  -0.693  -0.000  -0.000  -0.000
   5_occ:  0.316  42.095  -2.601  -1.993  -0.693  -0.000  -0.000  -0.000
   5_bss:  0.316  42.098  -2.525  -1.987  -0.598  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  55.315 0.4544  0.6233    67412.839
   1_bss:  54.343 0.4653  0.6438    64247.432
   1_xyz:  38.678 0.6593  0.8785    37210.664
   1_adp:  40.847 0.6325  0.8518    40758.887
   1_occ:  40.956 0.6312  0.8496    40929.177
   2_bss:  40.223 0.6395  0.8382    39519.211
   2_xyz:  29.456 0.7629  0.9702    21948.027
   2_adp:  25.837 0.8030  0.9937    17908.936
   2_occ:  25.767 0.8037  0.9938    17776.645
   3_bss:  25.518 0.8059  0.9737    17384.642
   3_xyz:  19.825 0.8629  1.0068    10797.448
   3_adp:  18.665 0.8743  1.0006     9852.946
   3_occ:  18.636 0.8745  1.0006     9806.038
   4_bss:  18.553 0.8751  0.9825     9722.011
   4_xyz:  16.262 0.8955  0.9943     7781.334
   4_adp:  15.304 0.9040  0.9918     7194.846
   4_occ:  15.297 0.9041  0.9917     7180.533
   5_bss:  15.287 0.9041  0.9935     7174.907
   5_xyz:  14.746 0.9089  0.9943     6824.166
   5_adp:  14.567 0.9106  0.9881     6754.805
   5_occ:  14.563 0.9106  0.9880     6749.778
   5_bss:  14.552 0.9106  0.9903     6730.128
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.105   2.2747e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.105   2.2747e-01
   1_xyz:   1.641  0.014  0.109 15.466  0.008  4.101   1.5176e-01
   1_adp:   1.641  0.014  0.109 15.466  0.008  4.101   1.5176e-01
   1_occ:   1.641  0.014  0.109 15.466  0.008  4.101   1.5176e-01
   2_bss:   1.641  0.014  0.109 15.466  0.008  4.101   1.5176e-01
   2_xyz:   1.237  0.009  0.091 15.075  0.005  4.104   8.5008e-02
   2_adp:   1.237  0.009  0.091 15.075  0.005  4.104   8.5008e-02
   2_occ:   1.237  0.009  0.091 15.075  0.005  4.104   8.5008e-02
   3_bss:   1.237  0.009  0.091 15.075  0.005  4.104   8.5008e-02
   3_xyz:   1.046  0.007  0.072 14.693  0.004  4.110   6.1775e-02
   3_adp:   1.046  0.007  0.072 14.693  0.004  4.110   6.1775e-02
   3_occ:   1.046  0.007  0.072 14.693  0.004  4.110   6.1775e-02
   4_bss:   1.046  0.007  0.072 14.693  0.004  4.110   6.1775e-02
   4_xyz:   1.079  0.007  0.074 14.838  0.004  4.106   6.4789e-02
   4_adp:   1.079  0.007  0.074 14.838  0.004  4.106   6.4789e-02
   4_occ:   1.079  0.007  0.074 14.838  0.004  4.106   6.4789e-02
   5_bss:   1.079  0.007  0.074 14.838  0.004  4.106   6.4789e-02
   5_xyz:   0.976  0.006  0.070 14.584  0.004  4.108   5.6055e-02
   5_adp:   0.976  0.006  0.070 14.584  0.004  4.108   5.6055e-02
   5_occ:   0.976  0.006  0.070 14.584  0.004  4.108   5.6055e-02
   5_bss:   0.976  0.006  0.070 14.584  0.004  4.108   5.6055e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.222   2.4009e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.222   2.4009e-01
   1_xyz:  10.775  0.103  0.360 75.504  0.057  2.010   1.1091e-01
   1_adp:  10.775  0.103  0.360 75.504  0.057  2.010   1.1091e-01
   1_occ:  10.775  0.103  0.360 75.504  0.057  2.010   1.1091e-01
   2_bss:  10.775  0.103  0.360 75.504  0.057  2.010   1.1091e-01
   2_xyz:   8.302  0.053  0.287 78.452  0.036  2.199   8.0725e-02
   2_adp:   8.302  0.053  0.287 78.452  0.036  2.199   8.0725e-02
   2_occ:   8.302  0.053  0.287 78.452  0.036  2.199   8.0725e-02
   3_bss:   8.302  0.053  0.287 78.452  0.036  2.199   8.0725e-02
   3_xyz:   8.287  0.049  0.259 80.792  0.033  2.315   5.1215e-02
   3_adp:   8.287  0.049  0.259 80.792  0.033  2.315   5.1215e-02
   3_occ:   8.287  0.049  0.259 80.792  0.033  2.315   5.1215e-02
   4_bss:   8.287  0.049  0.259 80.792  0.033  2.315   5.1215e-02
   4_xyz:   8.380  0.050  0.228 82.988  0.039  2.278   5.2381e-02
   4_adp:   8.380  0.050  0.228 82.988  0.039  2.278   5.2381e-02
   4_occ:   8.380  0.050  0.228 82.988  0.039  2.278   5.2381e-02
   5_bss:   8.380  0.050  0.228 82.988  0.039  2.278   5.2381e-02
   5_xyz:   7.412  0.045  0.217 83.628  0.039  2.319   4.2527e-02
   5_adp:   7.412  0.045  0.217 83.628  0.039  2.319   4.2527e-02
   5_occ:   7.412  0.045  0.217 83.628  0.039  2.319   4.2527e-02
   5_bss:   7.412  0.045  0.217 83.628  0.039  2.319   4.2527e-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: 106.22   0.00  18.92  79.95   0.00  15.22 106.22   2.47  39.07
   1_occ: 106.22   0.00  18.92  79.95   0.00  15.22 106.22   2.47  39.07
   2_bss: 106.22   0.00  18.92  79.95   0.00  15.22 106.22   2.47  39.07
   2_xyz: 106.22   0.00  18.92  79.95   0.00  15.22 106.22   2.47  39.07
   2_adp:  99.83   0.00  18.18  84.69   0.00  13.96  99.83   5.81  41.14
   2_occ:  99.83   0.00  18.18  84.69   0.00  13.96  99.83   5.81  41.14
   3_bss:  99.83   0.00  18.18  84.69   0.00  13.96  99.83   5.81  41.14
   3_xyz:  99.83   0.00  18.18  84.69   0.00  13.96  99.83   5.81  41.14
   3_adp: 102.59   0.00  18.10  91.77   0.00  13.24 102.59   2.67  44.57
   3_occ: 102.59   0.00  18.10  91.77   0.00  13.24 102.59   2.67  44.57
   4_bss: 102.59   0.00  18.10  91.77   0.00  13.24 102.59   2.67  44.57
   4_xyz: 102.59   0.00  18.10  91.77   0.00  13.24 102.59   2.67  44.57
   4_adp: 101.61   0.00  17.75  98.35   0.00  12.89 101.61   0.00  44.20
   4_occ: 101.61   0.00  17.75  98.35   0.00  12.89 101.61   0.00  44.20
   5_bss: 101.61   0.00  17.75  98.35   0.00  12.89 101.61   0.00  44.20
   5_xyz: 101.61   0.00  17.75  98.35   0.00  12.89 101.61   0.00  44.20
   5_adp: 102.97   0.00  17.49 102.97   0.00  12.70 101.58   0.58  43.53
   5_occ: 102.97   0.00  17.49 102.97   0.00  12.70 101.58   0.58  43.53
   5_bss: 102.97   0.00  17.49 102.97   0.00  12.71 101.58   0.58  43.54
------------------------------------------------------------------------
 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:    2.162    0.016    0.426
   1_adp:    2.162    0.016    0.426
   1_occ:    2.162    0.016    0.426
   2_bss:    2.162    0.016    0.426
   2_xyz:    2.027    0.038    0.605
   2_adp:    2.027    0.038    0.605
   2_occ:    2.027    0.038    0.605
   3_bss:    2.027    0.038    0.605
   3_xyz:    1.946    0.048    0.707
   3_adp:    1.946    0.048    0.707
   3_occ:    1.946    0.048    0.707
   4_bss:    1.946    0.048    0.707
   4_xyz:    1.926    0.058    0.750
   4_adp:    1.926    0.058    0.750
   4_occ:    1.926    0.058    0.750
   5_bss:    1.926    0.058    0.750
   5_xyz:    1.990    0.121    0.766
   5_adp:    1.990    0.121    0.766
   5_occ:    1.990    0.121    0.766
   5_bss:    1.990    0.121    0.766
------------------------------------------------------------------------

CPU time actual refinement: 292.05


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_16/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_16/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_16/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_16/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_16/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 291.93 
  Macro-tasks:
    bulk solvent and scale       = 38.50  
    individual site refinement   = 119.84 
    weights calculation          = 25.56  
    collect and process          = 5.51   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 189.51 
  Micro-tasks:
    mask                            = 2.00   
    f_calc                          = 91.59  
    alpha_beta                      = 6.94   
    target                          = 0.98   
    gradients_wrt_atomic_parameters = 99.13  
    fmodel                         = 6.18   
    r_factors                      = 0.18   
    phase_errors                   = 8.72   
    foms                           = 0.21   
    TOTAL for micro-tasks          = 215.93 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.153 micro seconds
Total CPU time: 5.06 minutes
from_scatterers_fft:    637 calls, 91.34 s
gradients_fft:          582 calls, 87.83 s

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

# Date 2008-01-16 Time 03:48:07 PST -0800 (1200484087.68 s)
Start R-work = 0.4559, R-free = 0.4482 (no bulk solvent and anisotropic scale)
Final R-work = 0.1356, R-free = 0.1803 (no bulk solvent and anisotropic scale)

Start R-work = 0.4460, R-free = 0.4405
Final R-work = 0.1132, R-free = 0.1639