# Date 2008-01-16 Time 06:47:31 PST -0800 (1200494851.77 s)
#phil __OFF__

Command line arguments: "../1282.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 14737
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1282

-------------------------------------------------------------------------------
  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: (72.0062, 47.1647, 86.822, 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: (72.0062, 47.1647, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2858 2.01038
Completeness in resolution range: 0.967597
Completeness with d_max=infinity: 0.964643

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2858
                             d_min =   2.0104

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: (72.0062, 47.1647, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2858 2.01038
Completeness in resolution range: 0.967597
Completeness with d_max=infinity: 0.964643

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2862 -  4.3021 [2122/2147]  1912   210   9.9%
  bin  2:  4.3021 -  3.4273 [2043/2063]  1838   205  10.0%
  bin  3:  3.4273 -  2.9978 [2019/2038]  1814   205  10.2%
  bin  4:  2.9978 -  2.7254 [1995/2025]  1800   195   9.8%
  bin  5:  2.7254 -  2.5310 [1988/2007]  1793   195   9.8%
  bin  6:  2.5310 -  2.3824 [1988/2013]  1784   204  10.3%
  bin  7:  2.3824 -  2.2634 [1939/1967]  1743   196  10.1%
  bin  8:  2.2634 -  2.1652 [1976/2012]  1777   199  10.1%
  bin  9:  2.1652 -  2.0821 [1951/1993]  1756   195  10.0%
  bin 10:  2.0821 -  2.0104 [1568/1980]  1413   155   9.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1282/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:
        1.54 -     2.22: 3
        2.22 -     2.89: 1266
        2.89 -     3.56: 4381
        3.56 -     4.23: 9066
        4.23 -     4.90: 13158
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.544 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 208 " - " O   HOH Z 342 "  2.082 3.040 -x+1/2,-y+1,z+1/2
  " CZ BARG A 275 " - " O  BHOH Z 338 "  2.218 3.270
  " O   HOH Z 107 " - " O   HOH Z 340 "  2.219 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 27869 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_1282/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1282/model_refine_001.geo

CPU time processing inputs: 7.65


============================ 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 = 72.00625 47.16465 86.82195 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3604   r_free= 0.3502   ksol= 0.00   Bsol= 0.00   scale= 0.938    |
|                                                                             |
| 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:   0.48 A                  |
| x-ray target function (ml) for work reflections: 6.125875                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2862 -  4.7985 0.99   1385  153 0.3002 0.2808      6.3876      6.2861|
|  2:  4.7985 -  3.8284 0.99   1329  148 0.2876 0.2798       6.574      6.5391|
|  3:  3.8284 -  3.3503 0.99   1297  142 0.3147 0.2977      6.4446      6.4632|
|  4:  3.3503 -  3.0466 0.99   1299  153 0.3377 0.3098      6.3318      6.2584|
|  5:  3.0466 -  2.8297 0.99   1287  138 0.3650 0.4027      6.1896      6.2955|
|  6:  2.8297 -  2.6638 0.99   1282  141 0.3833 0.3615      6.1314       6.088|
|  7:  2.6638 -  2.5310 0.99   1278  135 0.3972 0.3620      6.1023      6.1548|
|  8:  2.5310 -  2.4213 0.98   1265  151 0.4031 0.3681      6.0636      6.0183|
|  9:  2.4213 -  2.3284 0.98   1245  138 0.3955 0.4109           6      6.0569|
| 10:  2.3284 -  2.2483 1.00   1291  140 0.4024 0.3954      5.9827      5.9899|
| 11:  2.2483 -  2.1782 0.97   1252  137 0.4236 0.4380      5.9634      6.0017|
| 12:  2.1782 -  2.1161 0.98   1250  142 0.4239 0.4402      5.8754      5.9762|
| 13:  2.1161 -  2.0605 1.00   1265  136 0.4231 0.4169      5.8049      5.7516|
| 14:  2.0605 -  2.0104 0.71    905  105 0.4090 0.3853      5.7337      5.6653|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2862 -  4.7985  1385   153  0.79  26.40   0.85     0.81      43008.50|
|  2:  4.7985 -  3.8284  1329   148  0.83  23.75   0.95     0.88      51823.87|
|  3:  3.8284 -  3.3503  1297   142  0.77  29.02   0.95     0.89      54348.02|
|  4:  3.3503 -  3.0466  1299   153  0.73  32.50   0.95     0.86      49779.20|
|  5:  3.0466 -  2.8297  1287   138  0.64  40.16   0.95     0.81      44944.78|
|  6:  2.8297 -  2.6638  1282   141  0.63  41.35   0.97     0.80      40058.30|
|  7:  2.6638 -  2.5310  1278   135  0.62  42.65   0.95     0.78      37806.09|
|  8:  2.5310 -  2.4213  1265   151  0.62  42.87   0.96     0.80      34540.77|
|  9:  2.4213 -  2.3284  1245   138  0.60  44.00   0.98     0.78      33002.27|
| 10:  2.3284 -  2.2483  1291   140  0.58  45.86   1.00     0.77      31134.32|
| 11:  2.2483 -  2.1782  1252   137  0.56  47.58   1.00     0.76      30687.38|
| 12:  2.1782 -  2.1161  1250   142  0.57  46.43   0.98     0.80      27630.90|
| 13:  2.1161 -  2.0605  1265   136  0.59  44.87   0.96     0.83      22408.44|
| 14:  2.0605 -  2.0104   905   105  0.66  39.20   0.99     0.84      14822.09|
|alpha:            min =        0.76 max =            0.89 mean =         0.81|
|beta:             min =    14822.09 max =        54348.02 mean =     37481.81|
|figures of merit: min =        0.00 max =            1.00 mean =         0.66|
|phase err.(work): min =        0.00 max =           89.97 mean =        38.87|
|phase err.(test): min =        0.00 max =           89.97 mean =        38.18|
|-----------------------------------------------------------------------------|

============================== 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 = 3.739014              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.796   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.927215              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.676   (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 |  1.544 -  1.880:        2 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.880 -  2.216:        1 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.216 -  2.551:       19 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.551 -  2.887:     1247 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.887 -  3.222:     1873 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.222 -  3.558:     2508 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.558 -  3.893:     4580 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.893 -  4.229:     4486 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.229 -  4.564:     6011 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.564 -  4.900:     7147 |
|-----------------------------------------------------------------------------|
|-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 |        0.164 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.114    4.900  1.544 |       0.169 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.323)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3604   r_free= 0.3502   ksol= 0.00   Bsol= 0.00   scale= 0.938    |
|                                                                             |
| 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:   0.48 A                  |
| x-ray target function (ml) for work reflections: 6.125875                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3480   r_free= 0.3378   ksol= 0.32   Bsol= 64.50   scale= 0.961   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.19,-2.24,-1.33,-0.00,-0.00,-0.00); trace/3= -0.13                        |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.47 A                  |
| x-ray target function (ml) for work reflections: 6.106607                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.357120              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.041   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.542875              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.334   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3480      final r-factor (work) = 0.2409          |
| start r-factor (free) = 0.3378      final r-factor (free) = 0.2611          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.4194 = 3.36 * 0.50 * 6.1098 + 1.00 * 0.1638                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.9766 = 3.36 * 0.50 * 5.8980 + 1.00 * 0.0764                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2409      final r-factor (work) = 0.2242          |
| start r-factor (free) = 0.2611      final r-factor (free) = 0.2632          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2094 = 0.54 * 1.00 * 5.8980 + 1.00 * 0.0075                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3081 = 0.54 * 1.00 * 5.7347 + 1.00 * 0.1948                               |
|-----------------------------------------------------------------------------|
| number of iterations = 6       |    number of function evaluations = 13     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.323)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    96.17   16.58    None  None   None       |
|    all(noH): 2823   0      0.00    96.17   16.58    None  None   None       |
|    Sol.    : 438    0      3.75    64.18   37.55    None  None   None       |
|    Mac.    : 2385   0      0.00    96.17   12.72    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 -   9.617:  857   |   5:    48.084 -  57.700:   99        |
|      1:     9.617 -  19.234: 1254   |   6:    57.700 -  67.317:   18        |
|      2:    19.234 -  28.850:  300   |   7:    67.317 -  76.934:    0        |
|      3:    28.850 -  38.467:  169   |   8:    76.934 -  86.551:    0        |
|      4:    38.467 -  48.084:  125   |   9:    86.551 -  96.167:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2242 r_free = 0.2632             target_work(ml) = 5.737         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2238 r_free = 0.2623             target_work(ml) = 5.736         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2238   r_free= 0.2623   ksol= 0.32   Bsol= 64.50   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.19,-2.24,-1.33,-0.00,-0.00,-0.00); trace/3= -0.13                        |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.735509                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2223   r_free= 0.2608   ksol= 0.33   Bsol= 69.92   scale= 0.981   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.09,-2.37,-1.37,-0.00,-0.00,-0.00); trace/3= -1.28                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.732734                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.275818              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.951   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.660097              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.107   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2223      final r-factor (work) = 0.1557          |
| start r-factor (free) = 0.2608      final r-factor (free) = 0.1976          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.4742 = 3.28 * 0.50 * 5.7377 + 1.00 * 0.0764                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.1993 = 3.28 * 0.50 * 5.5776 + 1.00 * 0.0637                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1557      final r-factor (work) = 0.1407          |
| start r-factor (free) = 0.1976      final r-factor (free) = 0.1875          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.2893 = 1.66 * 1.00 * 5.5776 + 1.00 * 0.0299                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.9086 = 1.66 * 1.00 * 5.3587 + 1.00 * 0.0125                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.323)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    96.66   17.93    None  None   None       |
|    all(noH): 2823   0      0.00    96.66   17.93    None  None   None       |
|    Sol.    : 438    0      4.18    96.66   43.80    None  None   None       |
|    Mac.    : 2385   0      0.00    90.61   13.18    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 -   9.666:  973   |   5:    48.330 -  57.996:   92        |
|      1:     9.666 -  19.332: 1150   |   6:    57.996 -  67.662:   79        |
|      2:    19.332 -  28.998:  235   |   7:    67.662 -  77.328:   36        |
|      3:    28.998 -  38.664:  147   |   8:    77.328 -  86.994:   12        |
|      4:    38.664 -  48.330:   91   |   9:    86.994 -  96.660:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1407 r_free = 0.1875             target_work(ml) = 5.338         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1406 r_free = 0.1873             target_work(ml) = 5.337         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1406   r_free= 0.1873   ksol= 0.33   Bsol= 69.92   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.09,-2.37,-1.37,-0.00,-0.00,-0.00); trace/3= -1.28                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.337101                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1404   r_free= 0.1866   ksol= 0.34   Bsol= 75.78   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.19,-2.21,-1.12,-0.00,-0.00,-0.00); trace/3= -1.51                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.335272                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.607138              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.888  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.224147              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 119.231  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1404      final r-factor (work) = 0.1290          |
| start r-factor (free) = 0.1866      final r-factor (free) = 0.1755          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.3696 = 1.61 * 0.50 * 5.3585 + 1.00 * 0.0637                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.3088 = 1.61 * 0.50 * 5.2990 + 1.00 * 0.0506                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1290      final r-factor (work) = 0.1272          |
| start r-factor (free) = 0.1755      final r-factor (free) = 0.1707          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.2002 = 0.22 * 1.00 * 5.2990 + 1.00 * 0.0125                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1897 = 0.22 * 1.00 * 5.2632 + 1.00 * 0.0100                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.323)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.47    92.36   17.43    None  None   None       |
|    all(noH): 2823   0      0.47    92.36   17.43    None  None   None       |
|    Sol.    : 438    0      1.02    92.36   42.21    None  None   None       |
|    Mac.    : 2385   0      0.47    89.95   12.88    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.467 -   9.656:  994   |   5:    46.413 -  55.602:   89        |
|      1:     9.656 -  18.845: 1147   |   6:    55.602 -  64.791:   71        |
|      2:    18.845 -  28.035:  229   |   7:    64.791 -  73.980:   38        |
|      3:    28.035 -  37.224:  130   |   8:    73.980 -  83.170:   14        |
|      4:    37.224 -  46.413:  101   |   9:    83.170 -  92.359:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1272 r_free = 0.1707             target_work(ml) = 5.246         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1271 r_free = 0.1704             target_work(ml) = 5.246         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1271   r_free= 0.1704   ksol= 0.34   Bsol= 75.78   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.19,-2.21,-1.12,-0.00,-0.00,-0.00); trace/3= -1.51                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.245663                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1270   r_free= 0.1703   ksol= 0.33   Bsol= 68.52   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.52,-2.02,-0.87,-0.00,-0.00,-0.00); trace/3= -1.47                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.245050                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.605039              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 139.451  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.015025              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 132.265  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1270      final r-factor (work) = 0.1142          |
| start r-factor (free) = 0.1703      final r-factor (free) = 0.1633          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.5375 = 3.61 * 0.50 * 5.2628 + 1.00 * 0.0512                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.4532 = 3.61 * 0.50 * 5.1971 + 1.00 * 0.0853                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1142      final r-factor (work) = 0.1124          |
| start r-factor (free) = 0.1633      final r-factor (free) = 0.1638          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2852 = 1.02 * 1.00 * 5.1971 + 1.00 * 0.0100                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.2480 = 1.02 * 1.00 * 5.1595 + 1.00 * 0.0110                               |
|-----------------------------------------------------------------------------|
| number of iterations = 20      |    number of function evaluations = 21     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.323)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    95.24   17.31    None  None   None       |
|    all(noH): 2823   0      0.00    95.24   17.31    None  None   None       |
|    Sol.    : 438    0      0.00    95.24   41.99    None  None   None       |
|    Mac.    : 2385   0      0.00    92.55   12.78    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 -   9.524: 1002   |   5:    47.622 -  57.147:   87        |
|      1:     9.524 -  19.049: 1132   |   6:    57.147 -  66.671:   77        |
|      2:    19.049 -  28.573:  242   |   7:    66.671 -  76.195:   26        |
|      3:    28.573 -  38.098:  130   |   8:    76.195 -  85.720:    8        |
|      4:    38.098 -  47.622:  110   |   9:    85.720 -  95.244:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1124 r_free = 0.1638             target_work(ml) = 5.162         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1124 r_free = 0.1638             target_work(ml) = 5.162         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1124   r_free= 0.1638   ksol= 0.33   Bsol= 68.52   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.52,-2.02,-0.87,-0.00,-0.00,-0.00); trace/3= -1.47                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.162289                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1127   r_free= 0.1632   ksol= 0.33   Bsol= 68.52   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.55,-1.96,-0.86,-0.00,-0.00,-0.00); trace/3= -1.46                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.162040                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.202279              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 134.849  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.228739              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 126.783  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1127      final r-factor (work) = 0.1141          |
| start r-factor (free) = 0.1632      final r-factor (free) = 0.1641          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.7666 = 2.20 * 0.50 * 5.1595 + 1.00 * 0.0853                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.7587 = 2.20 * 0.50 * 5.1685 + 1.00 * 0.0675                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1141      final r-factor (work) = 0.1150          |
| start r-factor (free) = 0.1641      final r-factor (free) = 0.1628          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1931 = 0.23 * 1.00 * 5.1685 + 1.00 * 0.0109                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1929 = 0.23 * 1.00 * 5.1771 + 1.00 * 0.0087                               |
|-----------------------------------------------------------------------------|
| number of iterations = 23      |    number of function evaluations = 25     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.323)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.43    90.41   16.54    None  None   None       |
|    all(noH): 2823   0      0.43    90.41   16.54    None  None   None       |
|    Sol.    : 438    0      2.04    90.41   38.81    None  None   None       |
|    Mac.    : 2385   0      0.43    87.80   12.45    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.428 -   9.426: 1006   |   5:    45.421 -  54.419:   88        |
|      1:     9.426 -  18.425: 1119   |   6:    54.419 -  63.418:   59        |
|      2:    18.425 -  27.424:  249   |   7:    63.418 -  72.416:   19        |
|      3:    27.424 -  36.422:  138   |   8:    72.416 -  81.415:    8        |
|      4:    36.422 -  45.421:  131   |   9:    81.415 -  90.413:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1150 r_free = 0.1628             target_work(ml) = 5.173         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1150 r_free = 0.1628             target_work(ml) = 5.173         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1150   r_free= 0.1628   ksol= 0.33   Bsol= 68.52   scale= 0.985   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.55,-1.96,-0.86,-0.00,-0.00,-0.00); trace/3= -1.46                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.173163                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2862 -  4.7985 0.99   1385  153 0.1024 0.1321      5.4092       5.539|
|  2:  4.7985 -  3.8284 0.99   1329  148 0.0879 0.1087      5.4551      5.6304|
|  3:  3.8284 -  3.3503 0.99   1297  142 0.1054 0.1547      5.4773       5.876|
|  4:  3.3503 -  3.0466 0.99   1299  153 0.1231 0.1585      5.4838      5.6135|
|  5:  3.0466 -  2.8297 0.99   1287  138 0.1390 0.1901      5.3689      5.6332|
|  6:  2.8297 -  2.6638 0.99   1282  141 0.1260 0.1858      5.2557      5.4603|
|  7:  2.6638 -  2.5310 0.99   1278  135 0.1310 0.1716      5.2108      5.4136|
|  8:  2.5310 -  2.4213 0.98   1265  151 0.1198 0.1761      5.0882      5.3693|
|  9:  2.4213 -  2.3284 0.98   1245  138 0.1209 0.1794      5.0697      5.3089|
| 10:  2.3284 -  2.2483 1.00   1291  140 0.1172 0.1932       4.986      5.3259|
| 11:  2.2483 -  2.1782 0.97   1252  137 0.1180 0.1813      4.9865       5.271|
| 12:  2.1782 -  2.1161 0.98   1250  142 0.1141 0.1759      4.9135      5.1856|
| 13:  2.1161 -  2.0605 1.00   1265  136 0.1202 0.1827       4.831      5.1435|
| 14:  2.0605 -  2.0104 0.71    905  105 0.1122 0.1665      4.6912      4.9118|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2862 -  4.7985  1385   153  0.94   9.54   0.96     0.94       7574.82|
|  2:  4.7985 -  3.8284  1329   148  0.95   8.12   0.99     0.98       9262.51|
|  3:  3.8284 -  3.3503  1297   142  0.93  11.28   1.01     1.00      10442.18|
|  4:  3.3503 -  3.0466  1299   153  0.92  14.12   1.00     0.98      11009.26|
|  5:  3.0466 -  2.8297  1287   138  0.89  16.62   0.99     0.96       9046.77|
|  6:  2.8297 -  2.6638  1282   141  0.90  16.56   0.98     0.96       7769.37|
|  7:  2.6638 -  2.5310  1278   135  0.90  16.21   0.99     0.96       6727.76|
|  8:  2.5310 -  2.4213  1265   151  0.91  15.56   0.98     0.96       5512.39|
|  9:  2.4213 -  2.3284  1245   138  0.90  15.81   0.99     0.95       5316.64|
| 10:  2.3284 -  2.2483  1291   140  0.90  15.62   0.98     0.94       4460.57|
| 11:  2.2483 -  2.1782  1252   137  0.89  16.87   0.98     0.93       4676.76|
| 12:  2.1782 -  2.1161  1250   142  0.91  15.32   0.99     0.99       4258.11|
| 13:  2.1161 -  2.0605  1265   136  0.89  16.92   0.97     0.96       3631.56|
| 14:  2.0605 -  2.0104   905   105  0.91  14.82   0.95     0.92       2616.26|
|alpha:            min =        0.92 max =            1.00 mean =         0.96|
|beta:             min =     2616.26 max =        11009.26 mean =      6712.29|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.99 mean =        14.46|
|phase err.(test): min =        0.00 max =           89.99 mean =        13.95|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1150   r_free= 0.1628   ksol= 0.33   Bsol= 68.51   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.52,-1.85,-0.75,-0.00,-0.00,-0.00); trace/3= -1.38                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.173217                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1150   r_free= 0.1628   ksol= 0.33   Bsol= 68.51   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.52,-1.85,-0.75,-0.00,-0.00,-0.00); trace/3= -1.38                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.173217                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2862 -  4.7985 0.99   1385  153 0.1024 0.1321      5.4094      5.5391|
|  2:  4.7985 -  3.8284 0.99   1329  148 0.0879 0.1086       5.455      5.6299|
|  3:  3.8284 -  3.3503 0.99   1297  142 0.1054 0.1547       5.477      5.8757|
|  4:  3.3503 -  3.0466 0.99   1299  153 0.1230 0.1585      5.4837      5.6134|
|  5:  3.0466 -  2.8297 0.99   1287  138 0.1390 0.1902      5.3691      5.6335|
|  6:  2.8297 -  2.6638 0.99   1282  141 0.1260 0.1857      5.2558      5.4601|
|  7:  2.6638 -  2.5310 0.99   1278  135 0.1310 0.1715      5.2106       5.413|
|  8:  2.5310 -  2.4213 0.98   1265  151 0.1197 0.1762      5.0881      5.3696|
|  9:  2.4213 -  2.3284 0.98   1245  138 0.1210 0.1793      5.0698      5.3088|
| 10:  2.3284 -  2.2483 1.00   1291  140 0.1172 0.1932       4.986      5.3257|
| 11:  2.2483 -  2.1782 0.97   1252  137 0.1180 0.1815      4.9868      5.2714|
| 12:  2.1782 -  2.1161 0.98   1250  142 0.1141 0.1761      4.9138      5.1859|
| 13:  2.1161 -  2.0605 1.00   1265  136 0.1202 0.1827      4.8311      5.1439|
| 14:  2.0605 -  2.0104 0.71    905  105 0.1122 0.1665      4.6912      4.9118|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2862 -  4.7985  1385   153  0.94   9.54   0.96     0.94       7577.48|
|  2:  4.7985 -  3.8284  1329   148  0.95   8.12   1.00     0.98       9259.20|
|  3:  3.8284 -  3.3503  1297   142  0.93  11.27   1.01     1.00      10433.11|
|  4:  3.3503 -  3.0466  1299   153  0.92  14.12   1.00     0.98      11009.47|
|  5:  3.0466 -  2.8297  1287   138  0.89  16.62   0.99     0.96       9046.72|
|  6:  2.8297 -  2.6638  1282   141  0.90  16.56   0.98     0.96       7768.95|
|  7:  2.6638 -  2.5310  1278   135  0.90  16.21   0.99     0.96       6725.80|
|  8:  2.5310 -  2.4213  1265   151  0.91  15.56   0.98     0.96       5512.06|
|  9:  2.4213 -  2.3284  1245   138  0.90  15.81   0.99     0.95       5315.01|
| 10:  2.3284 -  2.2483  1291   140  0.90  15.62   0.98     0.94       4461.72|
| 11:  2.2483 -  2.1782  1252   137  0.89  16.88   0.98     0.93       4678.63|
| 12:  2.1782 -  2.1161  1250   142  0.91  15.33   0.99     0.99       4262.54|
| 13:  2.1161 -  2.0605  1265   136  0.89  16.92   0.98     0.96       3632.77|
| 14:  2.0605 -  2.0104   905   105  0.91  14.83   0.96     0.93       2616.59|
|alpha:            min =        0.93 max =            1.00 mean =         0.96|
|beta:             min =     2616.59 max =        11009.47 mean =      6711.92|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.99 mean =        14.46|
|phase err.(test): min =        0.00 max =           89.99 mean =        13.95|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.323)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.41    90.40   16.53    None  None   None       |
|    all(noH): 2823   0      0.41    90.40   16.53    None  None   None       |
|    Sol.    : 438    0      2.02    90.40   38.79    None  None   None       |
|    Mac.    : 2385   0      0.41    87.78   12.44    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.415 -   9.413: 1006   |   5:    45.408 -  54.406:   88        |
|      1:     9.413 -  18.412: 1119   |   6:    54.406 -  63.405:   59        |
|      2:    18.412 -  27.410:  249   |   7:    63.405 -  72.403:   19        |
|      3:    27.410 -  36.409:  138   |   8:    72.403 -  81.402:    8        |
|      4:    36.409 -  45.408:  131   |   9:    81.402 -  90.400:    6        |
|                               =>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: 0.645 - 4.711
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 302 from: 307
   mapped sites are within: 0.708 - 4.711

peak=    5.754 closest distance to " CB  GLN A 223 " =    1.471
peak=    5.236 closest distance to " CG  PRO A  54 " =    1.367
peak=    5.226 closest distance to " O   HOH Z 111 " =    1.926
peak=    4.958 closest distance to " O   HOH Z 232 " =    2.229
peak=    4.820 closest distance to " CB  SER A  63 " =    1.254
peak=    4.664 closest distance to " CG  PRO A 213 " =    1.249
peak=    4.625 closest distance to " C   PRO A 198 " =    1.539
peak=    4.614 closest distance to " CB  LEU A 228 " =    1.052
peak=    4.594 closest distance to " O   HOH Z 369 " =    2.091
peak=    4.569 closest distance to " CB  GLN A 183 " =    1.225
peak=    4.558 closest distance to " O   HOH Z 298 " =    2.055
peak=    4.538 closest distance to " CZ  PHE A 218 " =    1.066
peak=    4.537 closest distance to " CB  PRO A  54 " =    0.943
peak=    4.449 closest distance to " CB  TRP A 266 " =    0.942
peak=    4.437 closest distance to " O   HOH Z  78 " =    1.741
peak=    4.411 closest distance to " CB  ARG A 190 " =    1.631
peak=    4.407 closest distance to " CG  PRO A 198 " =    1.300
peak=    4.382 closest distance to " O   HOH Z 126 " =    1.958
peak=    4.354 closest distance to " O   HOH Z  15 " =    2.191
peak=    4.345 closest distance to " CG  PRO A  90 " =    1.122
peak=    4.319 closest distance to " CB  ASN A 148 " =    1.405
peak=    4.310 closest distance to " CB  ARG A 275 " =    0.941
peak=    4.310 closest distance to " CB  GLU A 152 " =    1.177
peak=    4.305 closest distance to " O   HOH Z 236 " =    2.174
peak=    4.304 closest distance to " CB  ARG A  79 " =    1.392
peak=    4.304 closest distance to " CB  GLU A 128 " =    1.023
peak=    4.296 closest distance to " NH2 ARG A 156 " =    1.214
peak=    4.268 closest distance to " O   HOH Z 425 " =    1.394
peak=    4.209 closest distance to " ND2 ASN A 187 " =    1.419
peak=    4.196 closest distance to " CD1 LEU A 300 " =    1.247
peak=    4.191 closest distance to " NE2 GLN A  11 " =    1.093
peak=    4.189 closest distance to " CA  TYR A  30 " =    0.970
peak=    4.174 closest distance to " O   HOH Z 193 " =    1.826
peak=    4.163 closest distance to " NH1AARG A 145 " =    1.240
peak=    4.146 closest distance to " CG  PRO A 243 " =    1.110
peak=    4.130 closest distance to " CB  ASP A 124 " =    0.780
peak=    4.105 closest distance to " O   HOH Z 368 " =    2.078
peak=    4.082 closest distance to " CA  MET A  40 " =    1.198
peak=    4.081 closest distance to " CD ALYS A 290 " =    1.014
peak=    4.041 closest distance to " O   HOH Z 234 " =    3.945
peak=    4.022 closest distance to " CZ  PHE A 192 " =    0.937
peak=    4.012 closest distance to " CD  ARG A 269 " =    0.901
peak=    3.994 closest distance to " O   HOH Z  21 " =    1.823
peak=    3.993 closest distance to " CB  ASP A 140 " =    0.906
peak=    3.992 closest distance to " O   HOH Z 133 " =    2.374
peak=    3.988 closest distance to " CD  ARG A 159 " =    0.807
peak=    3.977 closest distance to " CB  VAL A 265 " =    1.313
peak=    3.973 closest distance to " CB  ASN A 187 " =    1.068
peak=    3.970 closest distance to " CB  VAL A 202 " =    1.632
peak=    3.960 closest distance to " O   HOH Z 261 " =    2.002
peak=    3.945 closest distance to " CG2 THR A 221 " =    0.999
peak=    3.940 closest distance to " O   HOH Z 303 " =    2.170
peak=    3.929 closest distance to " CB  TYR A 169 " =    0.760
peak=    3.928 closest distance to " O   HOH Z 180 " =    2.143
peak=    3.921 closest distance to " O   HOH Z 213 " =    2.050
peak=    3.912 closest distance to " O   HOH Z 183 " =    1.496
peak=    3.904 closest distance to " O   HOH Z 272 " =    1.970
peak=    3.893 closest distance to " O   HOH Z 189 " =    2.825
peak=    3.889 closest distance to " O   HOH Z  98 " =    1.889
peak=    3.861 closest distance to " CB  SER A   3 " =    1.418
peak=    3.860 closest distance to " CG1 ILE A  33 " =    1.289
peak=    3.848 closest distance to " O   HOH Z  88 " =    3.795
peak=    3.847 closest distance to " O   HOH Z 135 " =    1.826
peak=    3.846 closest distance to " CB  GLU A  46 " =    0.978
peak=    3.840 closest distance to " CG BARG A 275 " =    1.534
peak=    3.830 closest distance to " CB  ASN A  39 " =    0.927
peak=    3.826 closest distance to " CB  GLU A 277 " =    3.728
peak=    3.819 closest distance to " CA  ASP A 191 " =    0.828
peak=    3.815 closest distance to " CD  LYS A 166 " =    1.292
peak=    3.804 closest distance to " O   HOH Z 132 " =    2.687
peak=    3.803 closest distance to " CG2 VAL A 257 " =    0.982
peak=    3.789 closest distance to " CA  SER A  87 " =    0.979
peak=    3.787 closest distance to " O   MET A 105 " =    1.844
peak=    3.775 closest distance to " O   HOH Z 316 " =    3.134
peak=    3.763 closest distance to " CB  SER A 212 " =    1.156
peak=    3.756 closest distance to " O   HOH Z 158 " =    2.999
peak=    3.755 closest distance to " CB  LEU A 143 " =    1.130
peak=    3.753 closest distance to " O   HOH Z 193 " =    2.002
peak=    3.749 closest distance to " CG  LEU A 167 " =    1.220
peak=    3.748 closest distance to " CA  PRO A  54 " =    1.385
peak=    3.743 closest distance to " O   HOH Z  40 " =    1.821
peak=    3.741 closest distance to " CE  LYS A  76 " =    0.853
peak=    3.737 closest distance to " O   HOH Z 427 " =    3.162
peak=    3.723 closest distance to " O   HOH Z  54 " =    2.290
peak=    3.722 closest distance to " O   HOH Z 346 " =    1.572
peak=    3.710 closest distance to " CB  ALA A 104 " =    0.752
peak=    3.705 closest distance to " O   HOH Z 217 " =    3.203
peak=    3.702 closest distance to " CA  THR A 264 " =    0.840
peak=    3.684 closest distance to " CA  ARG A 195 " =    1.230
peak=    3.678 closest distance to " O   HOH Z  80 " =    1.579
peak=    3.677 closest distance to " O   HOH Z 214 " =    1.970
peak=    3.667 closest distance to " O   HOH Z  63 " =    1.929
peak=    3.649 closest distance to " CA  ASN A 215 " =    1.222
peak=    3.637 closest distance to " CG1 VAL A 153 " =    0.932
peak=    3.636 closest distance to " O   HOH Z 171 " =    3.872
peak=    3.633 closest distance to " ND2 ASN A 110 " =    1.669
peak=    3.628 closest distance to " CB  ILE A 120 " =    1.246
peak=    3.628 closest distance to " O   HOH Z 108 " =    2.568
peak=    3.626 closest distance to " OD1 ASN A 217 " =    1.791
peak=    3.625 closest distance to " CB  ALA A   9 " =    1.593
peak=    3.619 closest distance to " OD1 ASN A  69 " =    2.670
peak=    3.617 closest distance to " CD1 ILE A 106 " =    0.818
peak=    3.616 closest distance to " CD  ARG A  66 " =    2.279
peak=    3.613 closest distance to " N   ASN A  39 " =    1.303
peak=    3.613 closest distance to " OD2 ASP A 286 " =    2.993
peak=    3.609 closest distance to " O   HOH Z  68 " =    2.120
peak=    3.606 closest distance to " O   HOH Z 142 " =    1.572
peak=    3.594 closest distance to " N   ASN A 127 " =    1.273
peak=    3.593 closest distance to " O   HOH Z 411 " =    3.671
peak=    3.592 closest distance to " O   HOH Z  53 " =    2.554
peak=    3.591 closest distance to " CB  SER A 216 " =    0.846
peak=    3.584 closest distance to " CG1BVAL A  72 " =    1.725
peak=    3.577 closest distance to " O   HOH Z 147 " =    1.773
peak=    3.577 closest distance to " O   THR A 251 " =    1.357
peak=    3.573 closest distance to " O   HOH Z 294 " =    1.575
peak=    3.572 closest distance to " CB  MET A  40 " =    0.774
peak=    3.562 closest distance to " O   HOH Z 403 " =    1.680
peak=    3.558 closest distance to " CA  ASP A 124 " =    0.736
peak=    3.556 closest distance to " CB  ASN A 142 " =    0.893
peak=    3.552 closest distance to " O   HOH Z 197 " =    2.985
peak=    3.547 closest distance to " ND1 HIS A  86 " =    1.684
peak=    3.546 closest distance to " O   HOH Z  44 " =    2.202
peak=    3.543 closest distance to " CA  ALA A 295 " =    1.109
peak=    3.542 closest distance to " CZ  PHE A 208 " =    1.158
peak=    3.527 closest distance to " O   HOH Z 112 " =    1.511
peak=    3.526 closest distance to " NE1 TRP A 266 " =    1.403
peak=    3.520 closest distance to " OH  TYR A 186 " =    1.069
peak=    3.520 closest distance to " CB  MET A  47 " =    1.035
peak=    3.518 closest distance to " O   HOH Z 285 " =    2.743
peak=    3.517 closest distance to " O   HOH Z 368 " =    3.684
peak=    3.509 closest distance to " O   HOH Z  61 " =    1.603
peak=    3.508 closest distance to " O   HOH Z 250 " =    1.541
peak=    3.501 closest distance to " O   HOH Z  58 " =    1.586
peak=    3.494 closest distance to " CG  ARG A 159 " =    0.941
peak=    3.492 closest distance to " CA  THR A 221 " =    0.916
peak=    3.487 closest distance to " O   HOH Z 184 " =    1.445
peak=    3.484 closest distance to " O   HOH Z  66 " =    2.119
peak=    3.484 closest distance to " CA  ALA A  51 " =    0.878
peak=    3.480 closest distance to " CA  ALA A 158 " =    1.095
peak=    3.474 closest distance to " N   ARG A 156 " =    1.442
peak=    3.469 closest distance to " CA  ARG A  36 " =    1.220
peak=    3.468 closest distance to " CB  ALA A  34 " =    0.992
peak=    3.461 closest distance to " CB  ALA A   1 " =    4.711
peak=    3.459 closest distance to " CB  SER A 141 " =    0.999
peak=    3.459 closest distance to " N   TYR A  15 " =    0.715
peak=    3.458 closest distance to " CD  ARG A 219 " =    1.060
peak=    3.453 closest distance to " O   HOH Z 163 " =    1.687
peak=    3.446 closest distance to " O   HOH Z 126 " =    1.633
peak=    3.438 closest distance to " CB  ALA A 248 " =    1.052
peak=    3.438 closest distance to " O   HOH Z 128 " =    2.223
peak=    3.426 closest distance to " O   HOH Z 148 " =    3.321
peak=    3.425 closest distance to " C   TYR A 214 " =    1.549
peak=    3.423 closest distance to " O   HOH Z  10 " =    1.862
peak=    3.419 closest distance to " O   HOH Z 344 " =    3.338
peak=    3.416 closest distance to " NH2AARG A 275 " =    3.676
peak=    3.416 closest distance to " CG  GLU A  37 " =    0.918
peak=    3.414 closest distance to " O   TYR A 116 " =    1.296
peak=    3.413 closest distance to " O   HOH Z   1 " =    2.082
peak=    3.413 closest distance to " CA  ALA A 154 " =    0.967
peak=    3.410 closest distance to " CA  ALA A 160 " =    0.943
peak=    3.409 closest distance to " O   HOH Z 193 " =    2.154
peak=    3.406 closest distance to " CB  ALA A 242 " =    0.826
peak=    3.405 closest distance to " CB  TYR A 116 " =    0.877
peak=    3.405 closest distance to " O   HOH Z 406 " =    1.680
peak=    3.403 closest distance to " O   HOH Z 128 " =    2.330
peak=    3.399 closest distance to " ND2 ASN A 249 " =    2.003
peak=    3.394 closest distance to " CZ  PHE A  38 " =    1.295
peak=    3.390 closest distance to " O   HOH Z 116 " =    1.890
peak=    3.389 closest distance to " CD2 LEU A 255 " =    1.588
peak=    3.389 closest distance to " O   SER A  87 " =    2.249
peak=    3.388 closest distance to " CB  ALA A 291 " =    1.240
peak=    3.388 closest distance to " O   HOH Z 313 " =    1.774
peak=    3.377 closest distance to " O   ALA A 165 " =    1.480
peak=    3.376 closest distance to " CB  ALA A 100 " =    1.310
peak=    3.370 closest distance to " CB  SER A 210 " =    0.867
peak=    3.363 closest distance to " O   HOH Z 383 " =    2.091
peak=    3.362 closest distance to " CB  GLU A 236 " =    1.144
peak=    3.357 closest distance to " O   HOH Z 298 " =    2.679
peak=    3.355 closest distance to " OE1 GLN A  11 " =    2.186
peak=    3.354 closest distance to " O  BHOH Z 338 " =    2.438
peak=    3.349 closest distance to " NE  ARG A  79 " =    1.136
peak=    3.348 closest distance to " CB  LYS A 193 " =    0.966
peak=    3.347 closest distance to " O   HOH Z  68 " =    1.691
peak=    3.342 closest distance to " CG AARG A 275 " =    1.215
peak=    3.340 closest distance to " O   HOH Z 391 " =    2.896
peak=    3.339 closest distance to " CD1 TRP A 266 " =    1.116
peak=    3.334 closest distance to " NE2 HIS A 207 " =    1.287
peak=    3.329 closest distance to " CB  GLN A  89 " =    1.276
peak=    3.327 closest distance to " CB  TRP A 179 " =    1.533
peak=    3.325 closest distance to " CB  ASN A 110 " =    1.195
peak=    3.325 closest distance to " O   HOH Z 134 " =    1.435
peak=    3.322 closest distance to " O   HOH Z 423 " =    1.810
peak=    3.321 closest distance to " O   ASN A 209 " =    1.374
peak=    3.320 closest distance to " O   HOH Z 426 " =    1.557
peak=    3.319 closest distance to " O   HOH Z 109 " =    2.755
peak=    3.318 closest distance to " CA  GLN A 223 " =    0.988
peak=    3.314 closest distance to " O   HOH Z 227 " =    1.687
peak=    3.309 closest distance to " N   SER A 135 " =    1.371
peak=    3.309 closest distance to " O   HOH Z 352 " =    1.915
peak=    3.309 closest distance to " O   HOH Z 273 " =    2.704
peak=    3.306 closest distance to " N   VAL A 126 " =    1.396
peak=    3.301 closest distance to " O   HOH Z 409 " =    3.028
peak=    3.301 closest distance to " CB  GLN A 103 " =    0.897
peak=    3.299 closest distance to " CD2 LEU A 297 " =    0.866
peak=    3.298 closest distance to " CB  PHE A  16 " =    1.065
peak=    3.296 closest distance to " O   HOH Z 213 " =    2.442
peak=    3.295 closest distance to " O   HOH Z 280 " =    2.950
peak=    3.293 closest distance to " O   HOH Z  61 " =    1.519
peak=    3.292 closest distance to " CA  ALA A 233 " =    1.459
peak=    3.291 closest distance to " O   THR A 220 " =    1.257
peak=    3.290 closest distance to " CA  MET A 105 " =    1.011
peak=    3.290 closest distance to " CA  ILE A  33 " =    1.681
peak=    3.289 closest distance to " CA  GLU A 152 " =    0.888
peak=    3.285 closest distance to " O   HOH Z 305 " =    3.676
peak=    3.284 closest distance to " O   HOH Z 327 " =    2.847
peak=    3.280 closest distance to " ND2 ASN A 249 " =    0.839
peak=    3.279 closest distance to " O   THR A 251 " =    1.949
peak=    3.279 closest distance to " O   ALA A 158 " =    1.338
peak=    3.278 closest distance to " CG2 ILE A 120 " =    1.118
peak=    3.273 closest distance to " CA  GLN A  88 " =    1.402
peak=    3.269 closest distance to " CA  ALA A  21 " =    1.216
peak=    3.269 closest distance to " CE2 TYR A 186 " =    0.923
peak=    3.267 closest distance to " CG2BVAL A  41 " =    0.860
peak=    3.264 closest distance to " NH2BARG A 145 " =    2.183
peak=    3.263 closest distance to " CA  TYR A 116 " =    1.384
peak=    3.260 closest distance to " CB  ARG A 138 " =    1.066
peak=    3.258 closest distance to " CB  LEU A  83 " =    0.803
peak=    3.258 closest distance to " O   HOH Z 124 " =    1.757
peak=    3.257 closest distance to " CG1 ILE A 151 " =    1.019
peak=    3.254 closest distance to " O   HOH Z 313 " =    1.849
peak=    3.245 closest distance to " CB  TRP A 150 " =    1.342
peak=    3.244 closest distance to " CE  MET A 113 " =    1.784
peak=    3.237 closest distance to " O   HOH Z 295 " =    1.497
peak=    3.232 closest distance to " CA  GLY A 267 " =    0.996
peak=    3.228 closest distance to " O   HOH Z 247 " =    1.441
peak=    3.226 closest distance to " OG  SER A  28 " =    1.552
peak=    3.217 closest distance to " CG BARG A 102 " =    1.884
peak=    3.215 closest distance to " ND1 HIS A  81 " =    1.647
peak=    3.213 closest distance to " CA  GLU A  46 " =    0.814
peak=    3.210 closest distance to " O   HOH Z 188 " =    2.214
peak=    3.207 closest distance to " O   HOH Z 172 " =    3.725
peak=    3.206 closest distance to " O   HOH Z  97 " =    2.285
peak=    3.206 closest distance to " CB  PHE A 283 " =    0.756
peak=    3.202 closest distance to " O   HOH Z 422 " =    2.694
peak=    3.201 closest distance to " O   HOH Z  62 " =    2.280
peak=    3.200 closest distance to " O   HOH Z 133 " =    1.723
peak=    3.198 closest distance to " OG  SER A 206 " =    1.247
peak=    3.197 closest distance to " O   HOH Z 156 " =    2.936
peak=    3.194 closest distance to " O   HOH Z 329 " =    3.790
peak=    3.194 closest distance to " O   HOH Z 248 " =    1.586
peak=    3.194 closest distance to " CD1AILE A 234 " =    0.960
peak=    3.194 closest distance to " O  BHOH Z  74 " =    1.228
peak=    3.193 closest distance to " O   HOH Z   4 " =    1.850
peak=    3.192 closest distance to " O   HOH Z 353 " =    2.742
peak=    3.189 closest distance to " CG2 THR A 220 " =    0.958
peak=    3.188 closest distance to " O   HOH Z  88 " =    1.879
peak=    3.188 closest distance to " CA  ASN A 127 " =    1.075
peak=    3.186 closest distance to " CG  GLN A 278 " =    1.309
peak=    3.186 closest distance to " CA  ASP A 140 " =    1.281
peak=    3.184 closest distance to " O   HOH Z 310 " =    2.227
peak=    3.183 closest distance to " CD2 TRP A 179 " =    1.314
peak=    3.182 closest distance to " O   HOH Z 359 " =    1.541
peak=    3.179 closest distance to " O   HOH Z 403 " =    1.348
peak=    3.169 closest distance to " CA  LEU A 282 " =    1.057
peak=    3.164 closest distance to " O   THR A  31 " =    1.486
peak=    3.164 closest distance to " O   HOH Z 371 " =    3.143
peak=    3.157 closest distance to " CG  LYS A  76 " =    0.968
peak=    3.156 closest distance to " O   HOH Z 326 " =    2.418
peak=    3.155 closest distance to " CG  GLN A 144 " =    0.860
peak=    3.153 closest distance to " CB  ALA A 291 " =    0.793
peak=    3.150 closest distance to " NE2 GLN A  77 " =    3.486
peak=    3.149 closest distance to " O   HOH Z  49 " =    2.279
peak=    3.142 closest distance to " CG1 VAL A 174 " =    1.168
peak=    3.138 closest distance to " CA  ASP A 162 " =    1.131
peak=    3.136 closest distance to " CB  LEU A 237 " =    0.766
peak=    3.130 closest distance to " CB  ALA A 184 " =    0.933
peak=    3.127 closest distance to " O   HOH Z 166 " =    3.574
peak=    3.125 closest distance to " N   GLY A  98 " =    1.155
peak=    3.120 closest distance to " O   HOH Z 392 " =    2.024
peak=    3.120 closest distance to " CA  ALA A 100 " =    1.191
peak=    3.119 closest distance to " NH1 ARG A  56 " =    1.045
peak=    3.115 closest distance to " O   HOH Z  57 " =    1.383
peak=    3.114 closest distance to " O   HOH Z  59 " =    2.244
peak=    3.105 closest distance to " O   HOH Z 219 " =    1.728
peak=    3.103 closest distance to " O   TRP A 274 " =    1.786
peak=    3.099 closest distance to " O   HOH Z 350 " =    1.705
peak=    3.099 closest distance to " NH1 ARG A 138 " =    1.039
peak=    3.095 closest distance to " N   PHE A 130 " =    1.246
peak=    3.092 closest distance to " O   HOH Z 234 " =    1.823
peak=    3.091 closest distance to " CB  GLU A 152 " =    1.451
peak=    3.089 closest distance to " O   HOH Z 327 " =    2.121
peak=    3.088 closest distance to " O   HOH Z  88 " =    3.078
peak=    3.081 closest distance to " O   HOH Z  85 " =    2.246
peak=    3.072 closest distance to " CB  ASP A 171 " =    0.708
peak=    3.066 closest distance to " NZ  LYS A  48 " =    1.439
peak=    3.057 closest distance to " CB  ASN A 173 " =    1.007
peak=    3.056 closest distance to " CE1 HIS A 115 " =    0.995
peak=    3.051 closest distance to " CG  MET A 185 " =    1.064
peak=    3.050 closest distance to " CG2 ILE A  20 " =    1.242
peak=    3.049 closest distance to " OG BSER A 164 " =    2.444
peak=    3.025 closest distance to " CD  LYS A 119 " =    1.381
peak=    3.021 closest distance to " CB  ALA A 248 " =    1.228

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 198         
Filter by distance & map next to the model:
   mapped sites are within: 0.503 - 5.637
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 197 from: 198
   mapped sites are within: 0.763 - 5.637

peak=   -4.624 closest distance to " CB  PRO A 243 " =    2.643
peak=   -4.312 closest distance to " O   HOH Z 266 " =    5.267
peak=   -4.280 closest distance to " O   HOH Z 377 " =    1.721
peak=   -4.239 closest distance to " O   VAL A  67 " =    2.654
peak=   -4.153 closest distance to " CA  GLY A 241 " =    3.110
peak=   -4.142 closest distance to " O   HOH Z  38 " =    1.059
peak=   -4.133 closest distance to " O   HOH Z 290 " =    1.214
peak=   -4.105 closest distance to " O   PRO A 198 " =    1.293
peak=   -4.094 closest distance to " CG1 VAL A 112 " =    2.639
peak=   -4.093 closest distance to " CG1 VAL A 250 " =    2.692
peak=   -4.092 closest distance to " CD  ARG A 156 " =    2.081
peak=   -4.088 closest distance to " OE1 GLN A 223 " =    1.930
peak=   -4.031 closest distance to " O   HOH Z  10 " =    1.528
peak=   -3.999 closest distance to " CE2 TYR A  30 " =    2.800
peak=   -3.993 closest distance to " N   ALA A  43 " =    2.515
peak=   -3.987 closest distance to " OG  SER A  97 " =    2.264
peak=   -3.962 closest distance to " CZ3 TRP A 179 " =    1.131
peak=   -3.949 closest distance to " CD  ARG A  14 " =    3.443
peak=   -3.906 closest distance to " CA  GLY A 241 " =    2.340
peak=   -3.906 closest distance to " O   HOH Z  52 " =    1.439
peak=   -3.901 closest distance to " CG  MET A 105 " =    0.961
peak=   -3.877 closest distance to " O   HOH Z  73 " =    2.118
peak=   -3.877 closest distance to " O   ILE A 109 " =    2.628
peak=   -3.848 closest distance to " O   HOH Z 231 " =    2.135
peak=   -3.835 closest distance to " C   ALA A 158 " =    1.376
peak=   -3.831 closest distance to " O   HOH Z 372 " =    2.519
peak=   -3.830 closest distance to " O   HOH Z 389 " =    1.996
peak=   -3.818 closest distance to " OD1 ASN A 148 " =    1.598
peak=   -3.811 closest distance to " O   VAL A 189 " =    2.593
peak=   -3.811 closest distance to " O   HOH Z 394 " =    1.483
peak=   -3.793 closest distance to " CD1 PHE A  59 " =    1.887
peak=   -3.772 closest distance to " O   HOH Z 407 " =    3.530
peak=   -3.769 closest distance to " O   HOH Z 377 " =    1.082
peak=   -3.759 closest distance to " CD  GLN A  58 " =    0.964
peak=   -3.752 closest distance to " O   GLY A 211 " =    1.430
peak=   -3.748 closest distance to " NH2AARG A 275 " =    5.637
peak=   -3.746 closest distance to " CD2 TYR A 293 " =    1.994
peak=   -3.730 closest distance to " C   ASN A 285 " =    2.529
peak=   -3.707 closest distance to " O   HOH Z 426 " =    1.702
peak=   -3.703 closest distance to " O   HOH Z  43 " =    1.500
peak=   -3.661 closest distance to " ND2 ASN A  45 " =    1.932
peak=   -3.658 closest distance to " O   HOH Z 118 " =    3.502
peak=   -3.650 closest distance to " CD1 LEU A 228 " =    2.468
peak=   -3.633 closest distance to " C   HIS A 108 " =    1.080
peak=   -3.631 closest distance to " CD1 LEU A 101 " =    2.489
peak=   -3.627 closest distance to " CD1 ILE A 151 " =    2.434
peak=   -3.620 closest distance to " CD  GLN A  88 " =    0.838
peak=   -3.615 closest distance to " O   HOH Z 177 " =    1.616
peak=   -3.591 closest distance to " CA  GLY A 241 " =    2.838
peak=   -3.589 closest distance to " O   HOH Z 353 " =    2.196
peak=   -3.579 closest distance to " ND2 ASN A  45 " =    1.089
peak=   -3.573 closest distance to " C   ASN A 187 " =    1.856
peak=   -3.565 closest distance to " OXT GLY A 302 " =    3.077
peak=   -3.550 closest distance to " C   LEU A 143 " =    1.277
peak=   -3.548 closest distance to " O   HOH Z 196 " =    2.077
peak=   -3.538 closest distance to " O   HOH Z 211 " =    1.450
peak=   -3.530 closest distance to " O   HOH Z 241 " =    1.176
peak=   -3.529 closest distance to " O   HOH Z 393 " =    1.389
peak=   -3.524 closest distance to " O   HOH Z 435 " =    2.736
peak=   -3.519 closest distance to " CD2 PHE A  61 " =    2.557
peak=   -3.512 closest distance to " OG BSER A 134 " =    1.324
peak=   -3.510 closest distance to " CG  ARG A 269 " =    2.542
peak=   -3.501 closest distance to " CG  GLU A  53 " =    1.235
peak=   -3.497 closest distance to " CG1 VAL A 125 " =    1.935
peak=   -3.493 closest distance to " CB  PRO A  54 " =    2.539
peak=   -3.491 closest distance to " O   HOH Z 114 " =    1.544
peak=   -3.480 closest distance to " O   HOH Z 275 " =    1.590
peak=   -3.477 closest distance to " NH2 ARG A  79 " =    1.541
peak=   -3.471 closest distance to " OE1 GLN A  88 " =    1.055
peak=   -3.465 closest distance to " ND2 ASN A  60 " =    1.390
peak=   -3.465 closest distance to " N   ALA A 226 " =    2.172
peak=   -3.463 closest distance to " CG1 VAL A 112 " =    2.934
peak=   -3.462 closest distance to " O   HOH Z 176 " =    0.773
peak=   -3.456 closest distance to " O   HOH Z 166 " =    1.844
peak=   -3.456 closest distance to " O   HOH Z 185 " =    2.412
peak=   -3.455 closest distance to " O   HOH Z 351 " =    1.534
peak=   -3.452 closest distance to " NH2 ARG A  66 " =    2.087
peak=   -3.450 closest distance to " O   HOH Z 232 " =    1.733
peak=   -3.441 closest distance to " CE BMET A  47 " =    1.958
peak=   -3.439 closest distance to " O   ALA A  10 " =    1.723
peak=   -3.438 closest distance to " O   PRO A 163 " =    2.174
peak=   -3.437 closest distance to " NE2 GLN A 103 " =    1.771
peak=   -3.432 closest distance to " CB  ARG A  79 " =    2.603
peak=   -3.428 closest distance to " CG1 VAL A 197 " =    2.364
peak=   -3.414 closest distance to " O   HOH Z 184 " =    1.417
peak=   -3.413 closest distance to " O   HOH Z 368 " =    1.741
peak=   -3.407 closest distance to " CE3 TRP A  70 " =    1.881
peak=   -3.405 closest distance to " N   THR A 157 " =    1.641
peak=   -3.402 closest distance to " O   HOH Z 111 " =    1.965
peak=   -3.394 closest distance to " N   SER A 212 " =    1.927
peak=   -3.391 closest distance to " CG  ARG A  66 " =    2.183
peak=   -3.390 closest distance to " CG  TRP A 266 " =    1.785
peak=   -3.387 closest distance to " NE2 GLN A  88 " =    2.079
peak=   -3.383 closest distance to " C   LEU A 222 " =    0.825
peak=   -3.381 closest distance to " CB  TRP A  85 " =    2.455
peak=   -3.376 closest distance to " CG  ASP A 231 " =    0.763
peak=   -3.372 closest distance to " CA  GLY A 203 " =    2.373
peak=   -3.359 closest distance to " CB  ALA A 291 " =    2.347
peak=   -3.357 closest distance to " OG BSER A 134 " =    1.939
peak=   -3.354 closest distance to " OD1 ASP A 171 " =    1.562
peak=   -3.351 closest distance to " CB  PRO A 163 " =    2.558
peak=   -3.347 closest distance to " CB  ALA A 291 " =    2.118
peak=   -3.343 closest distance to " O   HOH Z  51 " =    1.614
peak=   -3.340 closest distance to " N   THR A  18 " =    1.275
peak=   -3.337 closest distance to " OD1 ASP A 191 " =    1.594
peak=   -3.333 closest distance to " CB  ALA A  43 " =    2.624
peak=   -3.332 closest distance to " O   HOH Z   6 " =    2.397
peak=   -3.330 closest distance to " CD  ARG A 195 " =    5.079
peak=   -3.328 closest distance to " O   HOH Z 198 " =    2.332
peak=   -3.323 closest distance to " CG2 ILE A 263 " =    2.407
peak=   -3.310 closest distance to " OD2 ASP A 171 " =    1.913
peak=   -3.302 closest distance to " O   HOH Z 252 " =    4.200
peak=   -3.297 closest distance to " O   HOH Z 222 " =    1.246
peak=   -3.296 closest distance to " CA  ASP A 298 " =    1.097
peak=   -3.294 closest distance to " CH2 TRP A 177 " =    2.230
peak=   -3.282 closest distance to " O   HOH Z 113 " =    2.198
peak=   -3.280 closest distance to " O   HOH Z 103 " =    1.879
peak=   -3.279 closest distance to " CD1 ILE A 239 " =    2.071
peak=   -3.276 closest distance to " O   HOH Z 253 " =    4.433
peak=   -3.269 closest distance to " ND2 ASN A 249 " =    2.216
peak=   -3.268 closest distance to " O   HOH Z 128 " =    2.572
peak=   -3.266 closest distance to " O   HOH Z  19 " =    2.435
peak=   -3.263 closest distance to " O   HOH Z  13 " =    1.405
peak=   -3.263 closest distance to " O   HOH Z  11 " =    1.813
peak=   -3.261 closest distance to " CD2 LEU A 167 " =    1.869
peak=   -3.257 closest distance to " SG  CYS A 168 " =    1.100
peak=   -3.257 closest distance to " O   VAL A 153 " =    2.266
peak=   -3.256 closest distance to " CD1 LEU A  83 " =    2.747
peak=   -3.253 closest distance to " CD  GLN A  88 " =    0.861
peak=   -3.251 closest distance to " O   HOH Z 106 " =    2.002
peak=   -3.249 closest distance to " O   SER A 271 " =    2.248
peak=   -3.248 closest distance to " CZ  TYR A 169 " =    1.756
peak=   -3.246 closest distance to " O   HOH Z 396 " =    1.932
peak=   -3.244 closest distance to " O   HOH Z 198 " =    1.476
peak=   -3.238 closest distance to " CB  ASN A  39 " =    2.220
peak=   -3.237 closest distance to " N   LYS A 166 " =    2.052
peak=   -3.236 closest distance to " O   VAL A  67 " =    2.599
peak=   -3.234 closest distance to " O   VAL A 125 " =    2.323
peak=   -3.234 closest distance to " CB  ASP A 132 " =    2.366
peak=   -3.233 closest distance to " O   HOH Z 231 " =    1.251
peak=   -3.232 closest distance to " CG2 THR A 221 " =    2.204
peak=   -3.231 closest distance to " CB  ASP A 286 " =    2.084
peak=   -3.227 closest distance to " CG  GLU A 152 " =    0.858
peak=   -3.225 closest distance to " N   MET A 105 " =    2.666
peak=   -3.225 closest distance to " O   HOH Z 166 " =    1.664
peak=   -3.223 closest distance to " CD  PRO A 213 " =    2.242
peak=   -3.219 closest distance to " CD2 TRP A 274 " =    2.451
peak=   -3.216 closest distance to " O   HOH Z  60 " =    2.572
peak=   -3.215 closest distance to " CG  LEU A  83 " =    1.973
peak=   -3.214 closest distance to " CB  CYS A 254 " =    2.327
peak=   -3.213 closest distance to " CG2 VAL A 189 " =    2.143
peak=   -3.212 closest distance to " CB  ALA A   9 " =    2.555
peak=   -3.209 closest distance to " CG  PRO A 163 " =    2.262
peak=   -3.208 closest distance to " OH  TYR A 247 " =    1.833
peak=   -3.208 closest distance to " O   HOH Z 313 " =    1.067
peak=   -3.207 closest distance to " O   ASP A  27 " =    2.116
peak=   -3.203 closest distance to " O   HOH Z   6 " =    1.512
peak=   -3.199 closest distance to " CD2 LEU A 237 " =    2.927
peak=   -3.193 closest distance to " O   HOH Z  22 " =    2.363
peak=   -3.191 closest distance to " O   GLY A 203 " =    2.436
peak=   -3.186 closest distance to " C   GLY A  13 " =    0.915
peak=   -3.185 closest distance to " NH1 ARG A 195 " =    2.679
peak=   -3.185 closest distance to " CG  PRO A 243 " =    1.793
peak=   -3.181 closest distance to " O   HOH Z 264 " =    1.778
peak=   -3.180 closest distance to " O   HOH Z  71 " =    1.589
peak=   -3.176 closest distance to " NE2 GLN A 194 " =    1.912
peak=   -3.174 closest distance to " CD2 PHE A  59 " =    2.557
peak=   -3.171 closest distance to " C   SER A 206 " =    1.474
peak=   -3.157 closest distance to " O   HOH Z  90 " =    1.650
peak=   -3.156 closest distance to " O   HOH Z 298 " =    1.233
peak=   -3.152 closest distance to " CD  ARG A  79 " =    1.163
peak=   -3.150 closest distance to " CE  MET A  93 " =    1.552
peak=   -3.144 closest distance to " SG ACYS A 201 " =    2.091
peak=   -3.143 closest distance to " CE  MET A 105 " =    2.257
peak=   -3.136 closest distance to " CB  ALA A 100 " =    2.162
peak=   -3.135 closest distance to " CD  ARG A 139 " =    1.638
peak=   -3.125 closest distance to " O   HOH Z 234 " =    4.526
peak=   -3.116 closest distance to " O   HOH Z 371 " =    1.881
peak=   -3.115 closest distance to " CE1 TYR A 169 " =    2.591
peak=   -3.111 closest distance to " OD1 ASN A 187 " =    1.540
peak=   -3.110 closest distance to " O   PHE A 218 " =    1.499
peak=   -3.108 closest distance to " CB  ALA A 248 " =    2.582
peak=   -3.106 closest distance to " O   ALA A  34 " =    2.633
peak=   -3.101 closest distance to " O   HOH Z 348 " =    2.287
peak=   -3.096 closest distance to " ND2 ASN A  60 " =    1.978
peak=   -3.085 closest distance to " CA  SER A 135 " =    1.280
peak=   -3.078 closest distance to " O   HOH Z 317 " =    1.617
peak=   -3.067 closest distance to " OD1 ASN A 301 " =    1.940
peak=   -3.060 closest distance to " C   MET A 188 " =    1.421
peak=   -3.058 closest distance to " CG2 ILE A  20 " =    2.827
peak=   -3.051 closest distance to " O   HOH Z  51 " =    1.407
peak=   -3.047 closest distance to " N   GLY A  23 " =    2.270
peak=   -3.046 closest distance to " O   HOH Z 351 " =    1.421
peak=   -3.041 closest distance to " OD1AASN A 224 " =    1.703
peak=   -3.033 closest distance to " O   HOH Z 337 " =    1.490
peak=   -3.032 closest distance to " O   HOH Z 323 " =    1.333
peak=   -3.011 closest distance to " OG ASER A 134 " =    1.449

================= 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    :  0.3604 0.3502   6.125875e+00   6.122556e+00
   1_bss:  0.3480 0.3378   6.106607e+00   6.099824e+00
   1_xyz:  0.2409 0.2611   5.788074e+00   5.857326e+00
   1_adp:  0.2242 0.2632   5.737432e+00   5.869823e+00
   1_occ:  0.2238 0.2623   5.735509e+00   5.868284e+00
   2_bss:  0.2223 0.2608   5.732734e+00   5.865394e+00
   2_xyz:  0.1557 0.1976   5.411059e+00   5.597503e+00
   2_adp:  0.1407 0.1875   5.337741e+00   5.555246e+00
   2_occ:  0.1406 0.1873   5.337101e+00   5.554924e+00
   3_bss:  0.1404 0.1866   5.335272e+00   5.552052e+00
   3_xyz:  0.1290 0.1755   5.266485e+00   5.493967e+00
   3_adp:  0.1272 0.1707   5.246075e+00   5.464942e+00
   3_occ:  0.1271 0.1704   5.245663e+00   5.464665e+00
   4_bss:  0.1270 0.1703   5.245050e+00   5.464004e+00
   4_xyz:  0.1142 0.1633   5.167221e+00   5.414660e+00
   4_adp:  0.1124 0.1638   5.162498e+00   5.417592e+00
   4_occ:  0.1124 0.1638   5.162289e+00   5.417796e+00
   5_bss:  0.1127 0.1632   5.162040e+00   5.416216e+00
   5_xyz:  0.1141 0.1641   5.173136e+00   5.423500e+00
   5_adp:  0.1150 0.1628   5.173246e+00   5.418450e+00
   5_occ:  0.1150 0.1628   5.173163e+00   5.418522e+00
   5_bss:  0.1150 0.1628   5.173217e+00   5.418526e+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:  0.317  64.505   3.188  -2.242  -1.332  -0.000  -0.000  -0.000
   1_xyz:  0.317  64.505   3.188  -2.242  -1.332  -0.000  -0.000  -0.000
   1_adp:  0.317  64.505   3.188  -2.242  -1.332  -0.000  -0.000  -0.000
   1_occ:  0.317  64.505   3.188  -2.242  -1.332  -0.000  -0.000  -0.000
   2_bss:  0.335  69.915  -0.090  -2.373  -1.369  -0.000  -0.000  -0.000
   2_xyz:  0.335  69.915  -0.090  -2.373  -1.369  -0.000  -0.000  -0.000
   2_adp:  0.335  69.915  -0.090  -2.373  -1.369  -0.000  -0.000  -0.000
   2_occ:  0.335  69.915  -0.090  -2.373  -1.369  -0.000  -0.000  -0.000
   3_bss:  0.336  75.782  -1.192  -2.209  -1.125  -0.000  -0.000  -0.000
   3_xyz:  0.336  75.782  -1.192  -2.209  -1.125  -0.000  -0.000  -0.000
   3_adp:  0.336  75.782  -1.192  -2.209  -1.125  -0.000  -0.000  -0.000
   3_occ:  0.336  75.782  -1.192  -2.209  -1.125  -0.000  -0.000  -0.000
   4_bss:  0.327  68.522  -1.516  -2.025  -0.872  -0.000  -0.000  -0.000
   4_xyz:  0.327  68.522  -1.516  -2.025  -0.872  -0.000  -0.000  -0.000
   4_adp:  0.327  68.522  -1.516  -2.025  -0.872  -0.000  -0.000  -0.000
   4_occ:  0.327  68.522  -1.516  -2.025  -0.872  -0.000  -0.000  -0.000
   5_bss:  0.327  68.522  -1.553  -1.964  -0.865  -0.000  -0.000  -0.000
   5_xyz:  0.327  68.522  -1.553  -1.964  -0.865  -0.000  -0.000  -0.000
   5_adp:  0.327  68.522  -1.553  -1.964  -0.865  -0.000  -0.000  -0.000
   5_occ:  0.327  68.522  -1.553  -1.964  -0.865  -0.000  -0.000  -0.000
   5_bss:  0.327  68.509  -1.523  -1.855  -0.747  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  38.800 0.6591  0.8143    37480.372
   1_bss:  37.799 0.6697  0.8291    35071.683
   1_xyz:  26.352 0.7983  0.9583    18244.028
   1_adp:  26.925 0.7914  0.9457    18694.780
   1_occ:  26.894 0.7916  0.9455    18617.976
   2_bss:  26.702 0.7938  0.9111    18484.023
   2_xyz:  18.750 0.8734  0.9695     9856.835
   2_adp:  17.634 0.8837  0.9690     8945.900
   2_occ:  17.620 0.8838  0.9688     8937.014
   3_bss:  17.570 0.8843  0.9607     8869.240
   3_xyz:  16.151 0.8971  0.9662     7790.670
   3_adp:  15.358 0.9044  0.9653     7380.324
   3_occ:  15.349 0.9044  0.9652     7371.440
   4_bss:  15.339 0.9045  0.9664     7353.359
   4_xyz:  14.389 0.9120  0.9720     6651.835
   4_adp:  14.425 0.9118  0.9655     6688.117
   4_occ:  14.433 0.9118  0.9654     6686.802
   5_bss:  14.430 0.9117  0.9655     6655.114
   5_xyz:  14.539 0.9109  0.9639     6747.463
   5_adp:  14.404 0.9121  0.9592     6715.152
   5_occ:  14.410 0.9120  0.9592     6712.512
   5_bss:  14.410 0.9120  0.9616     6712.142
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.114   1.6376e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.114   1.6376e-01
   1_xyz:   1.162  0.009  0.076 15.226  0.004  4.117   7.6379e-02
   1_adp:   1.162  0.009  0.076 15.226  0.004  4.117   7.6379e-02
   1_occ:   1.162  0.009  0.076 15.226  0.004  4.117   7.6379e-02
   2_bss:   1.162  0.009  0.076 15.226  0.004  4.117   7.6379e-02
   2_xyz:   1.054  0.008  0.077 14.413  0.004  4.137   6.3676e-02
   2_adp:   1.054  0.008  0.077 14.413  0.004  4.137   6.3676e-02
   2_occ:   1.054  0.008  0.077 14.413  0.004  4.137   6.3676e-02
   3_bss:   1.054  0.008  0.077 14.413  0.004  4.137   6.3676e-02
   3_xyz:   0.913  0.007  0.068 14.327  0.003  4.142   5.0648e-02
   3_adp:   0.913  0.007  0.068 14.327  0.003  4.142   5.0648e-02
   3_occ:   0.913  0.007  0.068 14.327  0.003  4.142   5.0648e-02
   4_bss:   0.913  0.007  0.068 14.327  0.003  4.142   5.0648e-02
   4_xyz:   1.183  0.012  0.089 14.793  0.005  4.132   8.5335e-02
   4_adp:   1.183  0.012  0.089 14.793  0.005  4.132   8.5335e-02
   4_occ:   1.183  0.012  0.089 14.793  0.005  4.132   8.5335e-02
   5_bss:   1.183  0.012  0.089 14.793  0.005  4.132   8.5335e-02
   5_xyz:   1.059  0.010  0.079 14.512  0.004  4.131   6.7537e-02
   5_adp:   1.059  0.010  0.079 14.512  0.004  4.131   6.7537e-02
   5_occ:   1.059  0.010  0.079 14.512  0.004  4.131   6.7537e-02
   5_bss:   1.059  0.010  0.079 14.512  0.004  4.131   6.7537e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.544   2.4392e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.544   2.4392e-01
   1_xyz:   8.877  0.048  0.290 89.525  0.031  2.009   7.9332e-02
   1_adp:   8.877  0.048  0.290 89.525  0.031  2.009   7.9332e-02
   1_occ:   8.877  0.048  0.290 89.525  0.031  2.009   7.9332e-02
   2_bss:   8.877  0.048  0.290 89.525  0.031  2.009   7.9332e-02
   2_xyz:   7.916  0.052  0.252 82.971  0.037  2.338   7.6299e-02
   2_adp:   7.916  0.052  0.252 82.971  0.037  2.338   7.6299e-02
   2_occ:   7.916  0.052  0.252 82.971  0.037  2.338   7.6299e-02
   3_bss:   7.916  0.052  0.252 82.971  0.037  2.338   7.6299e-02
   3_xyz:   8.571  0.039  0.249 80.993  0.037  2.419   3.0834e-02
   3_adp:   8.571  0.039  0.249 80.993  0.037  2.419   3.0834e-02
   3_occ:   8.571  0.039  0.249 80.993  0.037  2.419   3.0834e-02
   4_bss:   8.571  0.039  0.249 80.993  0.037  2.419   3.0834e-02
   4_xyz:   8.023  0.057  0.284 83.747  0.041  2.293   7.9035e-02
   4_adp:   8.023  0.057  0.284 83.747  0.041  2.293   7.9035e-02
   4_occ:   8.023  0.057  0.284 83.747  0.041  2.293   7.9035e-02
   5_bss:   8.023  0.057  0.284 83.747  0.041  2.293   7.9035e-02
   5_xyz:   8.190  0.046  0.240 82.607  0.040  2.377   4.5746e-02
   5_adp:   8.190  0.046  0.240 82.607  0.040  2.377   4.5746e-02
   5_occ:   8.190  0.046  0.240 82.607  0.040  2.377   4.5746e-02
   5_bss:   8.190  0.046  0.240 82.607  0.040  2.377   4.5746e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_bss:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_xyz:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_adp:  96.17   0.00  16.58  96.17   0.00  12.72  64.18   3.75  37.55
   1_occ:  96.17   0.00  16.58  96.17   0.00  12.72  64.18   3.75  37.55
   2_bss:  96.17   0.00  16.58  96.17   0.00  12.72  64.18   3.75  37.55
   2_xyz:  96.17   0.00  16.58  96.17   0.00  12.72  64.18   3.75  37.55
   2_adp:  96.66   0.00  17.93  90.61   0.00  13.18  96.66   4.18  43.80
   2_occ:  96.66   0.00  17.93  90.61   0.00  13.18  96.66   4.18  43.80
   3_bss:  96.66   0.00  17.93  90.61   0.00  13.18  96.66   4.18  43.80
   3_xyz:  96.66   0.00  17.93  90.61   0.00  13.18  96.66   4.18  43.80
   3_adp:  92.36   0.47  17.43  89.95   0.47  12.88  92.36   1.02  42.21
   3_occ:  92.36   0.47  17.43  89.95   0.47  12.88  92.36   1.02  42.21
   4_bss:  92.36   0.47  17.43  89.95   0.47  12.88  92.36   1.02  42.21
   4_xyz:  92.36   0.47  17.43  89.95   0.47  12.88  92.36   1.02  42.21
   4_adp:  95.24   0.00  17.31  92.55   0.00  12.78  95.24   0.00  41.99
   4_occ:  95.24   0.00  17.31  92.55   0.00  12.78  95.24   0.00  41.99
   5_bss:  95.24   0.00  17.31  92.55   0.00  12.78  95.24   0.00  41.99
   5_xyz:  95.24   0.00  17.31  92.55   0.00  12.78  95.24   0.00  41.99
   5_adp:  90.41   0.43  16.54  87.80   0.43  12.45  90.41   2.04  38.81
   5_occ:  90.41   0.43  16.54  87.80   0.43  12.45  90.41   2.04  38.81
   5_bss:  90.40   0.41  16.53  87.78   0.41  12.44  90.40   2.02  38.79
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.612    0.013    0.284
   1_adp:    1.612    0.013    0.284
   1_occ:    1.612    0.013    0.284
   2_bss:    1.612    0.013    0.284
   2_xyz:    1.119    0.034    0.418
   2_adp:    1.119    0.034    0.418
   2_occ:    1.119    0.034    0.418
   3_bss:    1.119    0.034    0.418
   3_xyz:    1.083    0.037    0.450
   3_adp:    1.083    0.037    0.450
   3_occ:    1.083    0.037    0.450
   4_bss:    1.083    0.037    0.450
   4_xyz:    1.059    0.039    0.478
   4_adp:    1.059    0.039    0.478
   4_occ:    1.059    0.039    0.478
   5_bss:    1.059    0.039    0.478
   5_xyz:    1.125    0.071    0.483
   5_adp:    1.125    0.071    0.483
   5_occ:    1.125    0.071    0.483
   5_bss:    1.125    0.071    0.483
------------------------------------------------------------------------

CPU time actual refinement: 290.68


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1282/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_1282/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1282/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1282/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1282/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 290.55 
  Macro-tasks:
    bulk solvent and scale       = 37.88  
    individual site refinement   = 120.49 
    weights calculation          = 24.96  
    collect and process          = 5.61   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 189.05 
  Micro-tasks:
    mask                            = 1.46   
    f_calc                          = 91.22  
    alpha_beta                      = 7.11   
    target                          = 1.03   
    gradients_wrt_atomic_parameters = 100.03 
    fmodel                         = 6.25   
    r_factors                      = 0.18   
    phase_errors                   = 9.18   
    foms                           = 0.24   
    TOTAL for micro-tasks          = 216.70 
NUMBER OF MASK CALCS=  4
Time per interpreted Python bytecode instruction: 4.040 micro seconds
Total CPU time: 5.03 minutes
from_scatterers_fft:    667 calls, 90.86 s
gradients_fft:          612 calls, 87.78 s

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

# Date 2008-01-16 Time 06:52:34 PST -0800 (1200495154.04 s)
Start R-work = 0.3604, R-free = 0.3502 (no bulk solvent and anisotropic scale)
Final R-work = 0.1353, R-free = 0.1805 (no bulk solvent and anisotropic scale)

Start R-work = 0.3480, R-free = 0.3378
Final R-work = 0.1150, R-free = 0.1628