# Date 2008-01-16 Time 03:05:55 PST -0800 (1200481555.60 s)
#phil __OFF__

Command line arguments: "../1099.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 17614
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1099

-------------------------------------------------------------------------------
  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.modify_start_model.adp.set_b_iso = 10

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.655, 45.7567, 88.5498, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.29, per 1000 atoms: 1.17


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 45.7567, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3141 1.95472
Completeness in resolution range: 0.903635
Completeness with d_max=infinity: 0.901141

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.3141
                             d_min =   1.9547

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 45.7567, 88.5498, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.3141 1.95472
Completeness in resolution range: 0.903635
Completeness with d_max=infinity: 0.901141

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.3145 -  4.1854 [2278/2305]  2049   229  10.1%
  bin  2:  4.1854 -  3.3333 [2188/2208]  1976   212   9.7%
  bin  3:  3.3333 -  2.9153 [2160/2179]  1936   224  10.4%
  bin  4:  2.9153 -  2.6502 [2122/2152]  1906   216  10.2%
  bin  5:  2.6502 -  2.4611 [2148/2167]  1926   222  10.3%
  bin  6:  2.4611 -  2.3165 [2095/2120]  1896   199   9.5%
  bin  7:  2.3165 -  2.2008 [2137/2165]  1917   220  10.3%
  bin  8:  2.2008 -  2.1053 [2091/2127]  1889   202   9.7%
  bin  9:  2.1053 -  2.0244 [1896/2131]  1715   181   9.5%
  bin 10:  2.0244 -  1.9547 [ 474/2124]   420    54  11.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1099/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.68 -     2.32: 26
        2.32 -     2.97: 1782
        2.97 -     3.61: 4539
        3.61 -     4.26: 9101
        4.26 -     4.90: 12673
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " N   ASN A 148 " - " O   HOH Z 138 "  1.794 3.120 x,y-1,z
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 324 " - " O   HOH Z 374 "  1.854 3.040 -x,y-1/2,-z+1/2
  ... (remaining 28116 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 =====================

Setting all isotropic ADP = 10.000: selected atoms: all (2823)
Shaking sites (RMS = 0.500): selected atoms: all (2823)

==================== 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/trial/run_1099/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1099/model_refine_001.geo

CPU time processing inputs: 8.94


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.655 45.75675 88.54975 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5303   r_free= 0.5243   ksol= 0.00   Bsol= 0.00   scale= 0.745    |
|                                                                             |
| 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:   1.05 A                  |
| x-ray target function (ml) for work reflections: 6.325510                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3145 -  4.6694 0.99   1482  166 0.4690 0.4531      6.7176      6.7243|
|  2:  4.6694 -  3.7238 0.99   1416  157 0.4928 0.4828      6.9144      6.9192|
|  3:  3.7238 -  3.2583 0.99   1395  153 0.5144 0.4804      6.7254      6.6937|
|  4:  3.2583 -  2.9627 0.99   1393  158 0.5393 0.5182      6.5619      6.5428|
|  5:  2.9627 -  2.7517 0.99   1378  157 0.5553 0.5653      6.3845      6.3883|
|  6:  2.7517 -  2.5903 0.99   1368  146 0.5530 0.5249      6.3066      6.2362|
|  7:  2.5903 -  2.4611 0.99   1361  166 0.5700 0.5191      6.2416      6.1884|
|  8:  2.4611 -  2.3543 0.98   1368  138 0.5553 0.6154      6.1624      6.1745|
|  9:  2.3543 -  2.2640 0.98   1349  155 0.5476 0.5589      6.1404      6.1885|
| 10:  2.2640 -  2.1861 1.00   1363  150 0.5437 0.5622      6.0719      6.0552|
| 11:  2.1861 -  2.1179 0.98   1330  147 0.5224 0.5584      6.0109      6.0393|
| 12:  2.1179 -  2.0575 0.98   1361  148 0.5661 0.5529       5.929      5.9186|
| 13:  2.0575 -  2.0035 0.64    866   99 0.5585 0.5323       5.898      5.7848|
| 14:  2.0035 -  1.9547 0.14    200   19 0.5369 0.3678      5.8433      5.9716|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3145 -  4.6694  1482   166  0.61  42.27   0.74     0.66     104576.98|
|  2:  4.6694 -  3.7238  1416   157  0.58  45.09   0.81     0.66     159618.76|
|  3:  3.7238 -  3.2583  1395   153  0.42  58.14   0.78     0.56     168301.02|
|  4:  3.2583 -  2.9627  1393   158  0.29  67.99   0.72     0.40     147790.01|
|  5:  2.9627 -  2.7517  1378   157  0.22  73.58   0.68     0.29     109744.68|
|  6:  2.7517 -  2.5903  1368   146  0.20  75.05   0.70     0.25      91911.55|
|  7:  2.5903 -  2.4611  1361   166  0.18  76.39   0.69     0.23      78423.82|
|  8:  2.4611 -  2.3543  1368   138  0.14  79.78   0.69     0.17      71026.40|
|  9:  2.3543 -  2.2640  1349   155  0.08  84.30   0.71     0.09      67767.12|
| 10:  2.2640 -  2.1861  1363   150  0.05  86.57   0.72     0.06      61620.22|
| 11:  2.1861 -  2.1179  1330   147  0.08  84.42   0.75     0.10      58340.57|
| 12:  2.1179 -  2.0575  1361   148  0.14  79.97   0.68     0.19      49816.74|
| 13:  2.0575 -  2.0035   866    99  0.21  74.23   0.70     0.28      41699.55|
| 14:  2.0035 -  1.9547   200    19  0.29  68.24   0.78     0.34      31394.39|
|alpha:            min =        0.06 max =            0.66 mean =         0.31|
|beta:             min =    31394.39 max =       168301.02 mean =     94481.41|
|figures of merit: min =        0.00 max =            1.00 mean =         0.25|
|phase err.(work): min =        0.00 max =           90.00 mean =        70.92|
|phase err.(test): min =        0.00 max =           89.98 mean =        70.99|
|-----------------------------------------------------------------------------|

============================== 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 = 38.388331             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.376   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.241455              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.466   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       35 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      171 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      710 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1497 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2624 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3909 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5040 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6496 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7673 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.004 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       2.261 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.996)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    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:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

                ----------Modify initial isotropic ADP----------               

Randomizing
|-ADP statistics (Wilson B = 11.996)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     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:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5328   r_free= 0.5255   ksol= 0.00   Bsol= 0.00   scale= 0.719    |
|                                                                             |
| 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:   1.03 A                  |
| x-ray target function (ml) for work reflections: 6.325581                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5239   r_free= 0.5160   ksol= 0.33   Bsol= 17.37   scale= 0.891   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.78,5.85,8.44,0.00,0.00,0.00); trace/3= 6.69                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   1.04 A                  |
| x-ray target function (ml) for work reflections: 6.324337                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 30.892702             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.861   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.682555              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 75.344   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5239      final r-factor (work) = 0.4786          |
| start r-factor (free) = 0.5160      final r-factor (free) = 0.5061          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 151.6188 = 30.89 * 0.50 * 6.3196 + 1.00 * 54.0035                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 97.3555 = 30.89 * 0.50 * 6.2911 + 1.00 * 0.1811                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4786      final r-factor (work) = 0.4502          |
| start r-factor (free) = 0.5061      final r-factor (free) = 0.5074          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.8907 = 2.68 * 1.00 * 6.2911 + 1.00 * 0.0145                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.8262 = 2.68 * 1.00 * 6.2640 + 1.00 * 0.0226                              |
|-----------------------------------------------------------------------------|
| number of iterations = 19      |    number of function evaluations = 22     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.996)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.11   18.88    None  None   None       |
|    all(noH): 2823   0      0.00    87.11   18.88    None  None   None       |
|    Sol.    : 438    0      0.00    87.11   22.72    None  None   None       |
|    Mac.    : 2385   0      0.00    74.70   18.17    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 -   8.711:  638   |   5:    43.554 -  52.264:   94        |
|      1:     8.711 -  17.421:  824   |   6:    52.264 -  60.975:   40        |
|      2:    17.421 -  26.132:  680   |   7:    60.975 -  69.686:   13        |
|      3:    26.132 -  34.843:  366   |   8:    69.686 -  78.396:    3        |
|      4:    34.843 -  43.554:  163   |   9:    78.396 -  87.107:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4502 r_free = 0.5074             target_work(ml) = 6.266         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4499 r_free = 0.5071             target_work(ml) = 6.265         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4499   r_free= 0.5071   ksol= 0.33   Bsol= 17.37   scale= 1.082   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.78,5.85,8.44,0.00,0.00,0.00); trace/3= 6.69                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.99 A                  |
| x-ray target function (ml) for work reflections: 6.264659                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4495   r_free= 0.5047   ksol= 0.37   Bsol= 80.00   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.78,2.43,4.51,0.00,0.00,0.00); trace/3= 3.24                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.98 A                  |
| x-ray target function (ml) for work reflections: 6.266640                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 34.008774             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.028  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.251205              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 136.195  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4495      final r-factor (work) = 0.4052          |
| start r-factor (free) = 0.5047      final r-factor (free) = 0.4975          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 106.6874 = 34.01 * 0.50 * 6.2635 + 1.00 * 0.1811                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 106.1305 = 34.01 * 0.50 * 6.2324 + 1.00 * 0.1529                            |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4052      final r-factor (work) = 0.3947          |
| start r-factor (free) = 0.4975      final r-factor (free) = 0.4874          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.8233 = 1.25 * 1.00 * 6.2324 + 1.00 * 0.0254                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.9255 = 1.25 * 1.00 * 6.2075 + 1.00 * 0.1587                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.996)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    82.88   17.86    None  None   None       |
|    all(noH): 2823   0      0.00    82.88   17.86    None  None   None       |
|    Sol.    : 438    0      0.00    82.88   23.04    None  None   None       |
|    Mac.    : 2385   0      0.00    72.92   16.90    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 -   8.288:  543   |   5:    41.441 -  49.730:   67        |
|      1:     8.288 -  16.577:  930   |   6:    49.730 -  58.018:   17        |
|      2:    16.577 -  24.865:  713   |   7:    58.018 -  66.306:    7        |
|      3:    24.865 -  33.153:  379   |   8:    66.306 -  74.594:    7        |
|      4:    33.153 -  41.441:  159   |   9:    74.594 -  82.883:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3947 r_free = 0.4874             target_work(ml) = 6.203         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3945 r_free = 0.4873             target_work(ml) = 6.202         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3945   r_free= 0.4873   ksol= 0.37   Bsol= 80.00   scale= 1.029   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.78,2.43,4.51,0.00,0.00,0.00); trace/3= 3.24                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.202379                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3948   r_free= 0.4861   ksol= 0.37   Bsol= 88.77   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.70,0.85,3.56,0.00,0.00,0.00); trace/3= 2.04                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.201869                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.257745             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 113.939  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 6.167533              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.864   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3948      final r-factor (work) = 0.3618          |
| start r-factor (free) = 0.4861      final r-factor (free) = 0.4492          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.4062 = 14.26 * 0.50 * 6.2076 + 1.00 * 0.1530                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 44.1565 = 14.26 * 0.50 * 6.1821 + 1.00 * 0.0851                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3618      final r-factor (work) = 0.3353          |
| start r-factor (free) = 0.4492      final r-factor (free) = 0.4482          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 38.1466 = 6.17 * 1.00 * 6.1821 + 1.00 * 0.0183                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 37.7264 = 6.17 * 1.00 * 6.1097 + 1.00 * 0.0448                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.996)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    123.90  22.78    None  None   None       |
|    all(noH): 2823   0      0.00    123.90  22.78    None  None   None       |
|    Sol.    : 438    0      0.00    123.90  35.58    None  None   None       |
|    Mac.    : 2385   0      0.00    122.09  20.43    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.390: 1138   |   5:    61.950 -  74.340:   97        |
|      1:    12.390 -  24.780:  678   |   6:    74.340 -  86.730:   51        |
|      2:    24.780 -  37.170:  415   |   7:    86.730 -  99.120:   15        |
|      3:    37.170 -  49.560:  254   |   8:    99.120 - 111.510:    9        |
|      4:    49.560 -  61.950:  159   |   9:   111.510 - 123.900:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3353 r_free = 0.4482             target_work(ml) = 6.108         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3351 r_free = 0.4472             target_work(ml) = 6.107         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3351   r_free= 0.4472   ksol= 0.37   Bsol= 88.77   scale= 1.029   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.70,0.85,3.56,0.00,0.00,0.00); trace/3= 2.04                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.107450                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3352   r_free= 0.4469   ksol= 0.38   Bsol= 107.81   scale= 1.054  |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.91,1.74,4.53,0.00,0.00,0.00); trace/3= 3.06                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.66 A                  |
| x-ray target function (ml) for work reflections: 6.108940                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 19.085434             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.039   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.575406              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.250  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3352      final r-factor (work) = 0.2959          |
| start r-factor (free) = 0.4469      final r-factor (free) = 0.3986          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 58.4114 = 19.09 * 0.50 * 6.1121 + 1.00 * 0.0855                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 58.0645 = 19.09 * 0.50 * 6.0732 + 1.00 * 0.1101                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2959      final r-factor (work) = 0.2786          |
| start r-factor (free) = 0.3986      final r-factor (free) = 0.3802          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.6858 = 2.58 * 1.00 * 6.0732 + 1.00 * 0.0450                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 15.4565 = 2.58 * 1.00 * 5.9890 + 1.00 * 0.0323                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.996)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    119.22  20.89    None  None   None       |
|    all(noH): 2823   0      0.00    119.22  20.89    None  None   None       |
|    Sol.    : 438    0      0.00    119.22  40.16    None  None   None       |
|    Mac.    : 2385   0      0.00    106.00  17.35    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.922: 1129   |   5:    59.611 -  71.533:   72        |
|      1:    11.922 -  23.844:  754   |   6:    71.533 -  83.455:   43        |
|      2:    23.844 -  35.766:  437   |   7:    83.455 -  95.377:   17        |
|      3:    35.766 -  47.689:  233   |   8:    95.377 - 107.299:    7        |
|      4:    47.689 -  59.611:  125   |   9:   107.299 - 119.221:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2786 r_free = 0.3802             target_work(ml) = 5.966         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2785 r_free = 0.3800             target_work(ml) = 5.965         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2785   r_free= 0.3800   ksol= 0.38   Bsol= 107.81   scale= 1.071  |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.91,1.74,4.53,0.00,0.00,0.00); trace/3= 3.06                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 5.965388                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2784   r_free= 0.3809   ksol= 0.38   Bsol= 115.12   scale= 1.037  |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.69,0.63,3.08,0.00,0.00,0.00); trace/3= 1.80                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.50 A                  |
| x-ray target function (ml) for work reflections: 5.965431                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.957175             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 115.387  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.962822              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 145.640  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2784      final r-factor (work) = 0.2417          |
| start r-factor (free) = 0.3809      final r-factor (free) = 0.3322          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.9036 = 12.96 * 0.50 * 5.9880 + 1.00 * 0.1101                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 38.4826 = 12.96 * 0.50 * 5.9244 + 1.00 * 0.1009                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2417      final r-factor (work) = 0.2195          |
| start r-factor (free) = 0.3322      final r-factor (free) = 0.2965          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.7363 = 0.96 * 1.00 * 5.9244 + 1.00 * 0.0321                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.6198 = 0.96 * 1.00 * 5.8161 + 1.00 * 0.0200                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.996)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    113.14  18.10    None  None   None       |
|    all(noH): 2823   0      0.00    113.14  18.10    None  None   None       |
|    Sol.    : 438    0      0.00    113.14  43.32    None  None   None       |
|    Mac.    : 2385   0      0.00    95.81   13.47    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.314: 1336   |   5:    56.571 -  67.885:   73        |
|      1:    11.314 -  22.628:  773   |   6:    67.885 -  79.199:   43        |
|      2:    22.628 -  33.942:  282   |   7:    79.199 -  90.513:   14        |
|      3:    33.942 -  45.256:  177   |   8:    90.513 - 101.827:   11        |
|      4:    45.256 -  56.571:  110   |   9:   101.827 - 113.141:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2195 r_free = 0.2965             target_work(ml) = 5.755         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2194 r_free = 0.2963             target_work(ml) = 5.754         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2194   r_free= 0.2963   ksol= 0.38   Bsol= 115.12   scale= 1.036  |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.69,0.63,3.08,0.00,0.00,0.00); trace/3= 1.80                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.754294                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3145 -  4.6694 0.99   1482  166 0.1228 0.1838      5.6803      5.9691|
|  2:  4.6694 -  3.7238 0.99   1416  157 0.1417 0.2496      5.9588      6.4203|
|  3:  3.7238 -  3.2583 0.99   1395  153 0.2098 0.2738      6.0827      6.3003|
|  4:  3.2583 -  2.9627 0.99   1393  158 0.2466 0.3083      6.0112      6.2102|
|  5:  2.9627 -  2.7517 0.99   1378  157 0.2447 0.2907      5.8799      5.9954|
|  6:  2.7517 -  2.5903 0.99   1368  146 0.2524 0.3793      5.8073      6.0302|
|  7:  2.5903 -  2.4611 0.99   1361  166 0.2555 0.3332       5.759      5.9327|
|  8:  2.4611 -  2.3543 0.98   1368  138 0.2661 0.3211      5.7404      5.8802|
|  9:  2.3543 -  2.2640 0.98   1349  155 0.2430 0.3097      5.6331      5.8465|
| 10:  2.2640 -  2.1861 1.00   1363  150 0.2506 0.3345      5.6114      5.7824|
| 11:  2.1861 -  2.1179 0.98   1330  147 0.2502 0.3519      5.5561      5.8272|
| 12:  2.1179 -  2.0575 0.98   1361  148 0.2745 0.3651      5.5262      5.6955|
| 13:  2.0575 -  2.0035 0.64    866   99 0.2641 0.3606      5.4941      5.5426|
| 14:  2.0035 -  1.9547 0.14    200   19 0.2433 0.3745      5.3976      5.8528|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3145 -  4.6694  1482   166  0.89  16.00   0.97     0.93      16410.61|
|  2:  4.6694 -  3.7238  1416   157  0.88  18.08   1.06     1.04      29932.65|
|  3:  3.7238 -  3.2583  1395   153  0.79  27.43   1.07     1.03      42490.23|
|  4:  3.2583 -  2.9627  1393   158  0.75  31.08   1.05     0.96      37057.80|
|  5:  2.9627 -  2.7517  1378   157  0.72  33.49   1.05     1.00      31304.71|
|  6:  2.7517 -  2.5903  1368   146  0.70  35.27   1.02     0.88      26504.18|
|  7:  2.5903 -  2.4611  1361   166  0.72  34.07   1.04     0.92      23586.47|
|  8:  2.4611 -  2.3543  1368   138  0.71  34.80   1.03     0.94      23027.39|
|  9:  2.3543 -  2.2640  1349   155  0.72  33.41   1.03     0.86      16612.40|
| 10:  2.2640 -  2.1861  1363   150  0.71  34.83   1.07     0.99      18309.42|
| 11:  2.1861 -  2.1179  1330   147  0.70  35.27   1.06     0.93      17148.77|
| 12:  2.1179 -  2.0575  1361   148  0.65  39.76   1.05     0.90      17070.04|
| 13:  2.0575 -  2.0035   866    99  0.67  38.56   1.05     0.91      15469.19|
| 14:  2.0035 -  1.9547   200    19  0.72  34.31   1.03     0.89      12105.35|
|alpha:            min =        0.86 max =            1.04 mean =         0.95|
|beta:             min =    12105.35 max =        42490.23 mean =     24380.16|
|figures of merit: min =        0.00 max =            1.00 mean =         0.74|
|phase err.(work): min =        0.00 max =           89.97 mean =        31.37|
|phase err.(test): min =        0.00 max =           89.80 mean =        29.80|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2193   r_free= 0.2952   ksol= 0.35   Bsol= 86.83   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.18,-1.11,1.30,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.751943                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.31 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2193   r_free= 0.2952   ksol= 0.35   Bsol= 86.83   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.18,-1.11,1.30,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.751943                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.3145 -  4.6694 0.99   1482  166 0.1247 0.1775       5.665      5.9445|
|  2:  4.6694 -  3.7238 0.99   1416  157 0.1412 0.2471      5.9494      6.4191|
|  3:  3.7238 -  3.2583 0.99   1395  153 0.2094 0.2739        6.08      6.2975|
|  4:  3.2583 -  2.9627 0.99   1393  158 0.2466 0.3082      6.0108      6.2104|
|  5:  2.9627 -  2.7517 0.99   1378  157 0.2449 0.2908       5.881      5.9977|
|  6:  2.7517 -  2.5903 0.99   1368  146 0.2525 0.3796      5.8074      6.0304|
|  7:  2.5903 -  2.4611 0.99   1361  166 0.2556 0.3332      5.7592      5.9331|
|  8:  2.4611 -  2.3543 0.98   1368  138 0.2661 0.3208      5.7407      5.8807|
|  9:  2.3543 -  2.2640 0.98   1349  155 0.2429 0.3095      5.6315      5.8444|
| 10:  2.2640 -  2.1861 1.00   1363  150 0.2506 0.3343      5.6115      5.7828|
| 11:  2.1861 -  2.1179 0.98   1330  147 0.2502 0.3518      5.5554      5.8273|
| 12:  2.1179 -  2.0575 0.98   1361  148 0.2745 0.3654       5.526      5.6965|
| 13:  2.0575 -  2.0035 0.64    866   99 0.2640 0.3606       5.494       5.543|
| 14:  2.0035 -  1.9547 0.14    200   19 0.2433 0.3742      5.3975      5.8522|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.3145 -  4.6694  1482   166  0.89  15.59   0.96     0.93      15562.42|
|  2:  4.6694 -  3.7238  1416   157  0.88  17.67   1.05     1.03      28811.13|
|  3:  3.7238 -  3.2583  1395   153  0.79  27.27   1.06     1.02      42037.67|
|  4:  3.2583 -  2.9627  1393   158  0.75  30.97   1.02     0.94      36901.45|
|  5:  2.9627 -  2.7517  1378   157  0.72  33.49   1.02     0.97      31368.17|
|  6:  2.7517 -  2.5903  1368   146  0.70  35.27   0.98     0.85      26566.53|
|  7:  2.5903 -  2.4611  1361   166  0.72  34.07   1.00     0.89      23622.42|
|  8:  2.4611 -  2.3543  1368   138  0.71  34.76   0.99     0.91      23029.67|
|  9:  2.3543 -  2.2640  1349   155  0.72  33.35   0.99     0.82      16604.00|
| 10:  2.2640 -  2.1861  1363   150  0.71  34.76   1.02     0.95      18285.67|
| 11:  2.1861 -  2.1179  1330   147  0.70  35.20   1.01     0.89      17129.25|
| 12:  2.1179 -  2.0575  1361   148  0.65  39.70   0.99     0.86      17064.49|
| 13:  2.0575 -  2.0035   866    99  0.67  38.52   1.00     0.86      15474.05|
| 14:  2.0035 -  1.9547   200    19  0.72  34.30   0.98     0.84      12110.72|
|alpha:            min =        0.82 max =            1.03 mean =         0.92|
|beta:             min =    12110.72 max =        42037.67 mean =     24179.29|
|figures of merit: min =        0.00 max =            1.00 mean =         0.74|
|phase err.(work): min =        0.00 max =           89.98 mean =        31.26|
|phase err.(test): min =        0.00 max =           89.71 mean =        29.69|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.996)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.88    114.02  18.98    None  None   None       |
|    all(noH): 2823   0      0.88    114.02  18.98    None  None   None       |
|    Sol.    : 438    0      0.88    114.02  44.20    None  None   None       |
|    Mac.    : 2385   0      0.88    96.69   14.35    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.881 -  12.195: 1336   |   5:    57.451 -  68.765:   73        |
|      1:    12.195 -  23.509:  773   |   6:    68.765 -  80.080:   43        |
|      2:    23.509 -  34.823:  282   |   7:    80.080 -  91.394:   14        |
|      3:    34.823 -  46.137:  177   |   8:    91.394 - 102.708:   11        |
|      4:    46.137 -  57.451:  110   |   9:   102.708 - 114.022:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 370         
Filter by distance & map next to the model:
   mapped sites are within: 0.484 - 4.423
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 366 from: 370
   mapped sites are within: 0.761 - 4.423

peak=    6.759 closest distance to " CG1 VAL A 296 " =    1.591
peak=    5.904 closest distance to " O   HOH Z 110 " =    2.038
peak=    5.901 closest distance to " O   HOH Z  72 " =    1.073
peak=    5.771 closest distance to " SG ACYS A 201 " =    1.574
peak=    5.762 closest distance to " O   ARG A  66 " =    2.419
peak=    5.717 closest distance to " O   HOH Z 396 " =    1.216
peak=    5.585 closest distance to " CD  GLU A  53 " =    1.372
peak=    5.523 closest distance to " O   HOH Z  15 " =    1.726
peak=    5.517 closest distance to " C   LEU A  25 " =    1.090
peak=    5.497 closest distance to " O   PHE A  59 " =    1.038
peak=    5.374 closest distance to " O   GLU A  53 " =    1.019
peak=    5.359 closest distance to " CA  ASP A  50 " =    1.158
peak=    5.182 closest distance to " CB  ASP A  27 " =    1.057
peak=    5.151 closest distance to " OD2 ASP A  27 " =    1.313
peak=    5.151 closest distance to " O   HOH Z 399 " =    1.207
peak=    4.992 closest distance to " O   HOH Z 110 " =    0.942
peak=    4.976 closest distance to " CD1 LEU A  96 " =    1.180
peak=    4.946 closest distance to " N   ASP A  27 " =    1.061
peak=    4.929 closest distance to " O   THR A  52 " =    0.988
peak=    4.898 closest distance to " O   HOH Z 268 " =    1.702
peak=    4.879 closest distance to " OG  SER A 273 " =    1.108
peak=    4.853 closest distance to " O   THR A   4 " =    0.972
peak=    4.836 closest distance to " C   GLN A  58 " =    1.113
peak=    4.785 closest distance to " OE2 GLU A  53 " =    0.984
peak=    4.742 closest distance to " CB  ASN A  60 " =    1.460
peak=    4.739 closest distance to " O   ASN A 285 " =    1.260
peak=    4.701 closest distance to " O   HOH Z 103 " =    1.335
peak=    4.644 closest distance to " O   HOH Z  70 " =    2.242
peak=    4.610 closest distance to " O   HOH Z 350 " =    1.984
peak=    4.606 closest distance to " ND2 ASN A 285 " =    1.294
peak=    4.597 closest distance to " C   ASP A  65 " =    0.983
peak=    4.568 closest distance to " CE1 PHE A  16 " =    1.157
peak=    4.567 closest distance to " NH2 ARG A  24 " =    1.041
peak=    4.558 closest distance to " N   TYR A  15 " =    1.210
peak=    4.549 closest distance to " N   SER A  63 " =    1.038
peak=    4.519 closest distance to " CG  ASP A  50 " =    1.614
peak=    4.473 closest distance to " CG  PRO A  90 " =    0.958
peak=    4.449 closest distance to " O   PRO A  54 " =    0.906
peak=    4.421 closest distance to " CB  LYS A 290 " =    1.162
peak=    4.413 closest distance to " NH1 ARG A 138 " =    1.389
peak=    4.413 closest distance to " O   HOH Z 390 " =    1.810
peak=    4.409 closest distance to " O   HOH Z  97 " =    1.377
peak=    4.393 closest distance to " O   HOH Z 111 " =    1.199
peak=    4.367 closest distance to " CE3 TRP A 274 " =    1.447
peak=    4.361 closest distance to " O   HOH Z 159 " =    1.345
peak=    4.341 closest distance to " C   SER A  28 " =    1.224
peak=    4.326 closest distance to " CD1 LEU A 281 " =    1.231
peak=    4.325 closest distance to " CD2 LEU A 297 " =    1.311
peak=    4.324 closest distance to " O   ALA A 114 " =    0.833
peak=    4.311 closest distance to " CB  ARG A 275 " =    1.508
peak=    4.288 closest distance to " O   ASP A  50 " =    1.130
peak=    4.268 closest distance to " CB  VAL A 230 " =    1.241
peak=    4.266 closest distance to " O   VAL A 268 " =    1.054
peak=    4.256 closest distance to " CE2 PHE A  61 " =    0.947
peak=    4.252 closest distance to " O   HOH Z 349 " =    1.998
peak=    4.240 closest distance to " CE1 PHE A 208 " =    0.956
peak=    4.238 closest distance to " CA  VAL A 230 " =    1.348
peak=    4.228 closest distance to " O   LYS A  48 " =    1.003
peak=    4.212 closest distance to " SG BCYS A 201 " =    0.894
peak=    4.202 closest distance to " N   ASN A  69 " =    0.975
peak=    4.167 closest distance to " OG BSER A  12 " =    1.407
peak=    4.134 closest distance to " O   HOH Z 389 " =    2.248
peak=    4.134 closest distance to " CD1 LEU A   5 " =    1.180
peak=    4.120 closest distance to " CB  ASN A  74 " =    0.980
peak=    4.097 closest distance to " CE1 PHE A 218 " =    1.302
peak=    4.092 closest distance to " O   HOH Z 416 " =    1.590
peak=    4.089 closest distance to " C   ASN A 284 " =    0.925
peak=    4.086 closest distance to " OD1 ASP A  65 " =    0.923
peak=    4.079 closest distance to " OH  TYR A  30 " =    1.309
peak=    4.072 closest distance to " O   HOH Z  62 " =    1.533
peak=    4.067 closest distance to " NE2 GLN A  11 " =    1.978
peak=    4.064 closest distance to " N   ARG A  56 " =    1.048
peak=    4.063 closest distance to " O   ALA A 165 " =    1.790
peak=    4.058 closest distance to " CB  LEU A   5 " =    1.498
peak=    4.033 closest distance to " O   HOH Z 258 " =    1.774
peak=    4.027 closest distance to " O   HOH Z 177 " =    1.559
peak=    4.018 closest distance to " O   ASN A  69 " =    1.298
peak=    4.007 closest distance to " C   SER A 164 " =    0.958
peak=    4.004 closest distance to " O   HOH Z 182 " =    2.090
peak=    4.000 closest distance to " O   HOH Z 188 " =    3.856
peak=    3.999 closest distance to " CB  ASN A  69 " =    1.231
peak=    3.991 closest distance to " O  BHOH Z  74 " =    1.147
peak=    3.989 closest distance to " O   HOH Z 284 " =    1.973
peak=    3.989 closest distance to " N   TYR A  68 " =    0.766
peak=    3.980 closest distance to " CB  ARG A  66 " =    0.961
peak=    3.967 closest distance to " O   HOH Z 350 " =    1.384
peak=    3.964 closest distance to " O   HOH Z 182 " =    1.348
peak=    3.926 closest distance to " O   HOH Z 428 " =    1.519
peak=    3.921 closest distance to " O   HOH Z 287 " =    1.802
peak=    3.917 closest distance to " OG  SER A 276 " =    1.288
peak=    3.917 closest distance to " O   HOH Z 154 " =    1.982
peak=    3.907 closest distance to " C   ILE A 263 " =    1.319
peak=    3.903 closest distance to " OD2 ASP A  65 " =    0.968
peak=    3.902 closest distance to " CD2 LEU A 261 " =    1.168
peak=    3.900 closest distance to " CG2 ILE A  20 " =    1.746
peak=    3.899 closest distance to " O   HOH Z  84 " =    1.169
peak=    3.885 closest distance to " N   PHE A  61 " =    1.189
peak=    3.876 closest distance to " CA  ARG A 275 " =    1.007
peak=    3.867 closest distance to " CB  MET A  40 " =    1.513
peak=    3.844 closest distance to " O   LYS A 289 " =    2.029
peak=    3.832 closest distance to " O   HOH Z 371 " =    2.341
peak=    3.832 closest distance to " CE1 PHE A 225 " =    1.155
peak=    3.830 closest distance to " CG  TYR A  68 " =    0.862
peak=    3.820 closest distance to " CB  SER A  63 " =    1.737
peak=    3.818 closest distance to " OD1 ASP A  50 " =    1.087
peak=    3.807 closest distance to " O   HOH Z 139 " =    2.761
peak=    3.807 closest distance to " O   HOH Z 304 " =    1.423
peak=    3.794 closest distance to " NE2 HIS A 207 " =    1.426
peak=    3.793 closest distance to " CB  ARG A 159 " =    1.211
peak=    3.791 closest distance to " CD2 LEU A 143 " =    1.193
peak=    3.790 closest distance to " O   HOH Z  33 " =    2.271
peak=    3.788 closest distance to " N   ASP A 162 " =    1.146
peak=    3.788 closest distance to " O   HOH Z 313 " =    2.095
peak=    3.781 closest distance to " CA  TYR A  30 " =    1.392
peak=    3.779 closest distance to " N   SER A 164 " =    0.958
peak=    3.779 closest distance to " O   ASN A  69 " =    1.853
peak=    3.771 closest distance to " N   THR A  29 " =    0.831
peak=    3.758 closest distance to " C   PHE A 208 " =    1.120
peak=    3.757 closest distance to " O   HOH Z 319 " =    2.201
peak=    3.750 closest distance to " O   HOH Z 287 " =    2.014
peak=    3.739 closest distance to " CB  ALA A 233 " =    1.297
peak=    3.739 closest distance to " O   HOH Z  35 " =    4.423
peak=    3.736 closest distance to " CG  PRO A 243 " =    1.260
peak=    3.736 closest distance to " CG1 VAL A 197 " =    1.932
peak=    3.735 closest distance to " O   HOH Z 203 " =    0.901
peak=    3.730 closest distance to " O   HOH Z  88 " =    3.591
peak=    3.729 closest distance to " N   GLY A  75 " =    0.980
peak=    3.728 closest distance to " CG  ARG A 138 " =    1.000
peak=    3.727 closest distance to " CB  HIS A 115 " =    1.182
peak=    3.721 closest distance to " O   ASN A  60 " =    0.887
peak=    3.716 closest distance to " OG  SER A  22 " =    1.186
peak=    3.705 closest distance to " O   LEU A 300 " =    0.937
peak=    3.705 closest distance to " CB  ILE A 120 " =    1.173
peak=    3.698 closest distance to " C   HIS A 115 " =    0.811
peak=    3.688 closest distance to " O   HOH Z 308 " =    2.388
peak=    3.686 closest distance to " CD2 LEU A   5 " =    1.659
peak=    3.681 closest distance to " CG AARG A 102 " =    1.250
peak=    3.675 closest distance to " CG2 THR A 246 " =    2.070
peak=    3.670 closest distance to " CA  ARG A  36 " =    1.381
peak=    3.669 closest distance to " O   HOH Z 331 " =    1.383
peak=    3.667 closest distance to " O   HOH Z 401 " =    1.677
peak=    3.659 closest distance to " O   HOH Z 144 " =    2.253
peak=    3.656 closest distance to " NH2 ARG A  79 " =    1.333
peak=    3.650 closest distance to " O   HOH Z  21 " =    1.602
peak=    3.644 closest distance to " CG  PHE A  61 " =    1.102
peak=    3.641 closest distance to " O   HOH Z 245 " =    1.707
peak=    3.632 closest distance to " OD1 ASN A 249 " =    1.220
peak=    3.629 closest distance to " O   MET A 105 " =    1.642
peak=    3.620 closest distance to " CB  ARG A 195 " =    1.621
peak=    3.619 closest distance to " N   GLN A  73 " =    1.365
peak=    3.617 closest distance to " OG1 THR A  52 " =    1.282
peak=    3.601 closest distance to " CA  GLY A 118 " =    0.975
peak=    3.599 closest distance to " CB  GLN A  55 " =    0.829
peak=    3.599 closest distance to " O   GLU A 175 " =    0.940
peak=    3.599 closest distance to " ND2 ASN A  74 " =    0.981
peak=    3.597 closest distance to " O   HOH Z 415 " =    1.400
peak=    3.596 closest distance to " CE2 PHE A  61 " =    1.059
peak=    3.593 closest distance to " O   HOH Z 279 " =    2.726
peak=    3.592 closest distance to " ND2BASN A 224 " =    1.091
peak=    3.584 closest distance to " O   HOH Z  91 " =    1.258
peak=    3.577 closest distance to " CA  ALA A 184 " =    1.656
peak=    3.573 closest distance to " CD BARG A 102 " =    2.024
peak=    3.563 closest distance to " CB  SER A  99 " =    1.245
peak=    3.561 closest distance to " O   ASP A  27 " =    0.875
peak=    3.559 closest distance to " CE2 PHE A 204 " =    0.761
peak=    3.558 closest distance to " O   PRO A 163 " =    1.069
peak=    3.557 closest distance to " C   GLN A  11 " =    1.302
peak=    3.546 closest distance to " CD  LYS A 117 " =    1.422
peak=    3.546 closest distance to " OE1 GLN A  88 " =    2.018
peak=    3.537 closest distance to " OG  SER A  22 " =    3.144
peak=    3.537 closest distance to " CZ2 TRP A 266 " =    0.891
peak=    3.532 closest distance to " NE2 GLN A 103 " =    1.199
peak=    3.532 closest distance to " O   HOH Z 407 " =    2.684
peak=    3.530 closest distance to " O   HOH Z  67 " =    1.520
peak=    3.525 closest distance to " NH2 ARG A 269 " =    1.086
peak=    3.523 closest distance to " O   HOH Z 167 " =    1.081
peak=    3.523 closest distance to " O   GLN A  55 " =    1.875
peak=    3.522 closest distance to " CE2 TYR A 186 " =    1.160
peak=    3.520 closest distance to " O   HOH Z 145 " =    1.927
peak=    3.519 closest distance to " CB  THR A 220 " =    1.631
peak=    3.512 closest distance to " N   GLY A 287 " =    0.868
peak=    3.506 closest distance to " CB  ASN A 148 " =    2.039
peak=    3.504 closest distance to " CA  VAL A 202 " =    1.962
peak=    3.504 closest distance to " O   HOH Z 359 " =    1.969
peak=    3.497 closest distance to " OD1 ASP A 191 " =    1.144
peak=    3.497 closest distance to " O   ARG A  14 " =    1.242
peak=    3.495 closest distance to " CG  ASP A  27 " =    0.864
peak=    3.488 closest distance to " N   ALA A   1 " =    1.635
peak=    3.485 closest distance to " CB  ASN A 173 " =    1.213
peak=    3.482 closest distance to " CB  ARG A 139 " =    1.785
peak=    3.480 closest distance to " O   HOH Z 419 " =    1.660
peak=    3.479 closest distance to " N   ASN A 148 " =    0.861
peak=    3.473 closest distance to " O   HOH Z 100 " =    1.567
peak=    3.473 closest distance to " O   HOH Z 160 " =    1.920
peak=    3.472 closest distance to " O   HOH Z 116 " =    4.002
peak=    3.472 closest distance to " OD1 ASP A  27 " =    2.303
peak=    3.469 closest distance to " N   THR A 294 " =    0.928
peak=    3.468 closest distance to " O   HOH Z  30 " =    1.484
peak=    3.466 closest distance to " O   HOH Z 232 " =    1.556
peak=    3.463 closest distance to " CB  ALA A   8 " =    0.792
peak=    3.463 closest distance to " CA  LEU A 282 " =    0.961
peak=    3.460 closest distance to " O   HOH Z 380 " =    2.723
peak=    3.450 closest distance to " O   ARG A 139 " =    1.177
peak=    3.449 closest distance to " O   GLN A  58 " =    1.208
peak=    3.449 closest distance to " CB  TYR A  30 " =    1.308
peak=    3.449 closest distance to " N   VAL A 257 " =    0.956
peak=    3.448 closest distance to " O   HOH Z 353 " =    2.098
peak=    3.446 closest distance to " CB  SER A 271 " =    1.185
peak=    3.444 closest distance to " CG  ASN A  60 " =    1.074
peak=    3.440 closest distance to " CB  ALA A  43 " =    1.177
peak=    3.436 closest distance to " O   HOH Z 398 " =    1.600
peak=    3.435 closest distance to " NH1AARG A 145 " =    1.171
peak=    3.434 closest distance to " NH2 ARG A 195 " =    1.338
peak=    3.432 closest distance to " CG2 THR A 264 " =    1.257
peak=    3.430 closest distance to " O   GLY A 302 " =    1.798
peak=    3.429 closest distance to " O   HOH Z 171 " =    1.674
peak=    3.419 closest distance to " O   HOH Z 183 " =    2.096
peak=    3.415 closest distance to " O   HOH Z 148 " =    2.312
peak=    3.414 closest distance to " CZ3 TRP A  70 " =    1.950
peak=    3.411 closest distance to " CB  PRO A  90 " =    1.404
peak=    3.407 closest distance to " O   ALA A 165 " =    1.834
peak=    3.396 closest distance to " O   THR A 246 " =    1.055
peak=    3.396 closest distance to " CB  MET A  47 " =    1.101
peak=    3.390 closest distance to " N   ASN A 142 " =    1.118
peak=    3.389 closest distance to " O   LEU A 228 " =    1.871
peak=    3.389 closest distance to " O   HOH Z 422 " =    1.608
peak=    3.385 closest distance to " OD1 ASP A 298 " =    2.280
peak=    3.383 closest distance to " CG2 VAL A 126 " =    1.214
peak=    3.383 closest distance to " O   HOH Z 120 " =    1.383
peak=    3.379 closest distance to " C   GLY A  23 " =    1.437
peak=    3.374 closest distance to " CZ3 TRP A 177 " =    1.105
peak=    3.372 closest distance to " O   HOH Z 186 " =    2.855
peak=    3.371 closest distance to " O   HOH Z 423 " =    4.281
peak=    3.370 closest distance to " O   HOH Z 298 " =    2.232
peak=    3.369 closest distance to " O   HOH Z 138 " =    1.123
peak=    3.368 closest distance to " N   GLN A 122 " =    0.783
peak=    3.366 closest distance to " O   HOH Z 172 " =    1.907
peak=    3.365 closest distance to " O   PHE A 155 " =    1.063
peak=    3.363 closest distance to " CA  ASP A 149 " =    1.828
peak=    3.359 closest distance to " OD2 ASP A 149 " =    0.874
peak=    3.357 closest distance to " N   GLY A 302 " =    0.906
peak=    3.356 closest distance to " CB  ASP A 270 " =    0.857
peak=    3.355 closest distance to " NE1 TRP A 266 " =    1.779
peak=    3.350 closest distance to " O   HOH Z 327 " =    1.672
peak=    3.349 closest distance to " N   SER A 134 " =    0.998
peak=    3.347 closest distance to " O   PRO A  90 " =    1.453
peak=    3.347 closest distance to " CZ2 TRP A 150 " =    1.368
peak=    3.346 closest distance to " O   ILE A  49 " =    1.274
peak=    3.346 closest distance to " O   HOH Z   1 " =    2.642
peak=    3.345 closest distance to " NE2 GLN A 223 " =    1.553
peak=    3.343 closest distance to " N   ASP A  65 " =    0.781
peak=    3.342 closest distance to " CG2 VAL A 232 " =    1.302
peak=    3.338 closest distance to " O   PRO A 198 " =    1.477
peak=    3.333 closest distance to " OG  SER A  63 " =    0.955
peak=    3.332 closest distance to " O   HOH Z 421 " =    3.197
peak=    3.329 closest distance to " CG  GLN A  58 " =    2.233
peak=    3.329 closest distance to " CD ALYS A 290 " =    1.223
peak=    3.329 closest distance to " CG1 VAL A  78 " =    1.016
peak=    3.328 closest distance to " N   ALA A 165 " =    1.111
peak=    3.323 closest distance to " O   HOH Z 412 " =    2.118
peak=    3.321 closest distance to " OG1 THR A  82 " =    0.908
peak=    3.320 closest distance to " CA  GLY A  80 " =    0.993
peak=    3.319 closest distance to " O   HOH Z 188 " =    1.196
peak=    3.318 closest distance to " CA  GLU A  44 " =    0.967
peak=    3.314 closest distance to " CB  PHE A  61 " =    1.146
peak=    3.311 closest distance to " OD2 ASP A 132 " =    1.110
peak=    3.310 closest distance to " O   HOH Z  68 " =    1.817
peak=    3.309 closest distance to " O   HOH Z 424 " =    2.291
peak=    3.308 closest distance to " O   HOH Z 153 " =    1.688
peak=    3.304 closest distance to " OG  SER A  28 " =    1.655
peak=    3.303 closest distance to " O   HOH Z 213 " =    2.103
peak=    3.302 closest distance to " O   HOH Z 355 " =    1.796
peak=    3.301 closest distance to " CB  PHE A  59 " =    1.073
peak=    3.299 closest distance to " O   HOH Z 373 " =    1.451
peak=    3.299 closest distance to " CB  ALA A 161 " =    0.922
peak=    3.299 closest distance to " CB  LEU A   5 " =    1.236
peak=    3.296 closest distance to " O   HOH Z 145 " =    2.102
peak=    3.293 closest distance to " CB  ALA A   9 " =    2.022
peak=    3.292 closest distance to " OG1 THR A 221 " =    1.151
peak=    3.292 closest distance to " CD2 PHE A  16 " =    1.104
peak=    3.286 closest distance to " CA  TRP A  92 " =    1.110
peak=    3.285 closest distance to " O   HOH Z 102 " =    1.449
peak=    3.282 closest distance to " O   HOH Z  16 " =    1.284
peak=    3.280 closest distance to " O   SER A 288 " =    1.232
peak=    3.276 closest distance to " O   HOH Z  55 " =    2.213
peak=    3.272 closest distance to " O   HOH Z 357 " =    1.504
peak=    3.271 closest distance to " O   TYR A 247 " =    1.399
peak=    3.266 closest distance to " O   HOH Z  70 " =    1.477
peak=    3.264 closest distance to " O   MET A 185 " =    1.121
peak=    3.262 closest distance to " O   HOH Z 144 " =    1.574
peak=    3.260 closest distance to " C   ALA A 137 " =    1.071
peak=    3.259 closest distance to " CG  LYS A  76 " =    1.827
peak=    3.259 closest distance to " N   CYS A 260 " =    1.603
peak=    3.258 closest distance to " O   HOH Z  92 " =    1.553
peak=    3.256 closest distance to " CA  LEU A   5 " =    1.390
peak=    3.253 closest distance to " CE AMET A  47 " =    1.429
peak=    3.251 closest distance to " C   SER A  63 " =    1.350
peak=    3.250 closest distance to " O   HOH Z 395 " =    1.409
peak=    3.249 closest distance to " CG  GLN A  73 " =    1.139
peak=    3.248 closest distance to " OG BSER A 212 " =    2.642
peak=    3.248 closest distance to " N   ALA A 295 " =    1.701
peak=    3.247 closest distance to " O   HOH Z 287 " =    1.696
peak=    3.245 closest distance to " O   HOH Z 342 " =    1.111
peak=    3.238 closest distance to " CE  LYS A  48 " =    1.046
peak=    3.229 closest distance to " O   HOH Z 317 " =    2.681
peak=    3.225 closest distance to " O   HOH Z  13 " =    1.496
peak=    3.218 closest distance to " O   HOH Z 139 " =    1.714
peak=    3.206 closest distance to " O   ASP A 231 " =    1.678
peak=    3.205 closest distance to " OG1 THR A 294 " =    2.337
peak=    3.203 closest distance to " O   HOH Z   8 " =    0.980
peak=    3.203 closest distance to " O   HOH Z 409 " =    3.790
peak=    3.202 closest distance to " CD  GLN A 240 " =    1.704
peak=    3.201 closest distance to " CE1 TYR A  30 " =    0.924
peak=    3.201 closest distance to " O   HOH Z 410 " =    2.260
peak=    3.198 closest distance to " C   ASP A  27 " =    0.841
peak=    3.197 closest distance to " N   SER A  22 " =    1.104
peak=    3.197 closest distance to " CG  LEU A   5 " =    2.168
peak=    3.192 closest distance to " CD  LYS A 166 " =    1.652
peak=    3.186 closest distance to " O   HOH Z 253 " =    3.795
peak=    3.185 closest distance to " OD2 ASP A  50 " =    1.575
peak=    3.182 closest distance to " CG1BVAL A 121 " =    1.571
peak=    3.182 closest distance to " O   HOH Z 143 " =    2.047
peak=    3.181 closest distance to " O   HOH Z 370 " =    1.076
peak=    3.180 closest distance to " O   HOH Z 267 " =    1.120
peak=    3.180 closest distance to " OD1 ASP A 200 " =    1.118
peak=    3.176 closest distance to " CB  HIS A 115 " =    0.823
peak=    3.170 closest distance to " CG  GLN A 183 " =    1.479
peak=    3.163 closest distance to " CD1 ILE A 263 " =    2.426
peak=    3.159 closest distance to " O   HOH Z 124 " =    1.499
peak=    3.155 closest distance to " CB  VAL A 202 " =    1.733
peak=    3.154 closest distance to " N   VAL A 250 " =    0.961
peak=    3.148 closest distance to " SD  MET A 105 " =    0.989
peak=    3.145 closest distance to " CG2 ILE A 239 " =    1.436
peak=    3.143 closest distance to " O   HOH Z 328 " =    1.966
peak=    3.143 closest distance to " OE1 GLU A   2 " =    2.098
peak=    3.141 closest distance to " O   HOH Z 287 " =    1.990
peak=    3.141 closest distance to " CA  ALA A  51 " =    1.420
peak=    3.128 closest distance to " O   GLY A  57 " =    1.300
peak=    3.127 closest distance to " CA  GLU A  46 " =    1.033
peak=    3.126 closest distance to " CE1 HIS A  81 " =    1.389
peak=    3.125 closest distance to " CA  GLN A  11 " =    0.974
peak=    3.123 closest distance to " N   HIS A 115 " =    1.034
peak=    3.120 closest distance to " O   GLY A 302 " =    1.445
peak=    3.119 closest distance to " C   SER A  26 " =    1.000
peak=    3.115 closest distance to " O   HOH Z 392 " =    0.937
peak=    3.114 closest distance to " O   HOH Z 200 " =    3.819
peak=    3.113 closest distance to " CG  ASP A  27 " =    0.772
peak=    3.112 closest distance to " CB  ALA A 114 " =    1.635
peak=    3.111 closest distance to " C   PHE A  61 " =    1.508
peak=    3.102 closest distance to " CB  ARG A 139 " =    1.050
peak=    3.098 closest distance to " CA  ALA A 129 " =    1.171
peak=    3.093 closest distance to " N   SER A  97 " =    0.933
peak=    3.093 closest distance to " C   ASP A 107 " =    1.095
peak=    3.091 closest distance to " N   TRP A  70 " =    1.019
peak=    3.089 closest distance to " CA  ALA A   9 " =    0.891
peak=    3.088 closest distance to " O   HOH Z 223 " =    1.654
peak=    3.081 closest distance to " CA  LEU A 222 " =    1.641
peak=    3.079 closest distance to " OG1 THR A  31 " =    1.273
peak=    3.078 closest distance to " NZ  LYS A 119 " =    2.955
peak=    3.078 closest distance to " O   HOH Z 218 " =    1.652
peak=    3.075 closest distance to " CE1 TYR A  15 " =    1.036
peak=    3.058 closest distance to " CG2 ILE A 199 " =    1.577
peak=    3.048 closest distance to " O   HOH Z 256 " =    1.922
peak=    3.045 closest distance to " CG2 VAL A 202 " =    1.455
peak=    3.013 closest distance to " CB  LYS A  76 " =    0.831
peak=    3.007 closest distance to " O   HOH Z 293 " =    2.105

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 249         
Filter by distance & map next to the model:
   mapped sites are within: 0.421 - 5.265
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 243 from: 249
   mapped sites are within: 0.728 - 5.265

peak=   -4.799 closest distance to " O   THR A  52 " =    0.846
peak=   -4.374 closest distance to " C   ASN A  60 " =    1.159
peak=   -4.320 closest distance to " OD2 ASP A  50 " =    1.474
peak=   -4.313 closest distance to " N   THR A  29 " =    1.132
peak=   -4.312 closest distance to " O   HOH Z 102 " =    1.824
peak=   -4.252 closest distance to " CD  ARG A 138 " =    1.120
peak=   -4.246 closest distance to " OE2 GLU A 152 " =    1.729
peak=   -4.223 closest distance to " O   HOH Z 377 " =    1.192
peak=   -4.189 closest distance to " O   SER A  32 " =    0.944
peak=   -4.143 closest distance to " O   HOH Z 394 " =    1.606
peak=   -4.123 closest distance to " CG BMET A  47 " =    0.860
peak=   -4.116 closest distance to " C   ASP A  65 " =    1.061
peak=   -4.081 closest distance to " N   ARG A 275 " =    1.319
peak=   -4.074 closest distance to " O   ALA A 137 " =    0.852
peak=   -4.072 closest distance to " C   ALA A 161 " =    1.283
peak=   -4.070 closest distance to " OG  SER A  32 " =    1.475
peak=   -4.056 closest distance to " CG2 THR A 220 " =    2.144
peak=   -4.050 closest distance to " O   SER A 276 " =    1.860
peak=   -4.045 closest distance to " CG1 VAL A 174 " =    2.849
peak=   -4.018 closest distance to " CG  PRO A 213 " =    1.844
peak=   -3.986 closest distance to " N   GLY A 287 " =    1.087
peak=   -3.980 closest distance to " OG  SER A  97 " =    1.995
peak=   -3.940 closest distance to " O   LEU A 261 " =    1.096
peak=   -3.928 closest distance to " CB  MET A 113 " =    1.474
peak=   -3.925 closest distance to " O   HOH Z 368 " =    4.009
peak=   -3.911 closest distance to " O   HOH Z 386 " =    1.825
peak=   -3.891 closest distance to " CG  ASP A  27 " =    1.046
peak=   -3.877 closest distance to " N   PRO A  54 " =    0.881
peak=   -3.858 closest distance to " O   SER A  99 " =    1.757
peak=   -3.858 closest distance to " O   ASP A 107 " =    1.359
peak=   -3.844 closest distance to " O   HOH Z 293 " =    1.068
peak=   -3.828 closest distance to " CB  ASP A 200 " =    2.445
peak=   -3.822 closest distance to " O   ASN A  69 " =    0.967
peak=   -3.813 closest distance to " O   HOH Z 244 " =    1.078
peak=   -3.809 closest distance to " C   PHE A  59 " =    1.020
peak=   -3.809 closest distance to " CB  ASN A 301 " =    1.779
peak=   -3.802 closest distance to " O   ASP A 162 " =    1.074
peak=   -3.775 closest distance to " O   LYS A  48 " =    1.019
peak=   -3.774 closest distance to " O   THR A   4 " =    1.638
peak=   -3.773 closest distance to " CA  PRO A  90 " =    1.291
peak=   -3.772 closest distance to " O   SER A  26 " =    1.041
peak=   -3.770 closest distance to " O   HOH Z  54 " =    1.263
peak=   -3.764 closest distance to " CA  SER A 288 " =    1.362
peak=   -3.726 closest distance to " CG  GLN A  73 " =    1.447
peak=   -3.725 closest distance to " CB  GLN A  55 " =    1.145
peak=   -3.723 closest distance to " O   GLN A  11 " =    1.275
peak=   -3.721 closest distance to " O   LYS A  76 " =    0.923
peak=   -3.685 closest distance to " CG  ASN A 285 " =    2.015
peak=   -3.682 closest distance to " O   HOH Z 110 " =    0.808
peak=   -3.671 closest distance to " CD2 LEU A 261 " =    1.271
peak=   -3.664 closest distance to " CA  GLY A   6 " =    2.175
peak=   -3.662 closest distance to " O   HOH Z 417 " =    3.613
peak=   -3.661 closest distance to " CD2 LEU A 300 " =    3.057
peak=   -3.661 closest distance to " N   ASN A  69 " =    1.067
peak=   -3.651 closest distance to " OG  SER A 245 " =    2.011
peak=   -3.651 closest distance to " CD  GLN A 103 " =    1.085
peak=   -3.650 closest distance to " CG  PHE A 218 " =    1.213
peak=   -3.646 closest distance to " O   MET A  47 " =    1.021
peak=   -3.643 closest distance to " CA  ARG A 156 " =    1.152
peak=   -3.643 closest distance to " CA  GLY A  57 " =    2.131
peak=   -3.641 closest distance to " O   PRO A 198 " =    1.263
peak=   -3.640 closest distance to " O   HOH Z 116 " =    1.829
peak=   -3.619 closest distance to " N   GLN A  77 " =    1.415
peak=   -3.615 closest distance to " OD1 ASP A 171 " =    1.431
peak=   -3.615 closest distance to " CE2 TYR A 186 " =    2.498
peak=   -3.609 closest distance to " CB  TRP A  70 " =    1.152
peak=   -3.606 closest distance to " O   HOH Z   2 " =    1.359
peak=   -3.603 closest distance to " O   HOH Z 140 " =    1.744
peak=   -3.598 closest distance to " CA  MET A  47 " =    1.460
peak=   -3.588 closest distance to " CB  ALA A 248 " =    2.476
peak=   -3.576 closest distance to " O   HOH Z  86 " =    1.497
peak=   -3.568 closest distance to " NH2 ARG A 159 " =    0.906
peak=   -3.564 closest distance to " CG1BVAL A  41 " =    2.033
peak=   -3.563 closest distance to " O   HOH Z 336 " =    5.037
peak=   -3.562 closest distance to " OG ASER A 210 " =    2.241
peak=   -3.561 closest distance to " CZ2 TRP A  70 " =    0.980
peak=   -3.549 closest distance to " CG  GLU A 175 " =    2.067
peak=   -3.546 closest distance to " NZ  LYS A 119 " =    3.520
peak=   -3.536 closest distance to " O   CYS A 260 " =    1.422
peak=   -3.529 closest distance to " O   HOH Z 155 " =    2.226
peak=   -3.527 closest distance to " O   ASP A 191 " =    2.051
peak=   -3.527 closest distance to " O   HOH Z 404 " =    0.825
peak=   -3.523 closest distance to " O   HOH Z  70 " =    1.762
peak=   -3.516 closest distance to " CD2 TYR A 116 " =    2.412
peak=   -3.510 closest distance to " O   ARG A 139 " =    0.881
peak=   -3.508 closest distance to " CD2 PHE A  16 " =    1.268
peak=   -3.499 closest distance to " O   HOH Z 163 " =    1.721
peak=   -3.498 closest distance to " N   LYS A  76 " =    1.114
peak=   -3.493 closest distance to " N   TYR A  68 " =    2.723
peak=   -3.493 closest distance to " O   ALA A 244 " =    1.722
peak=   -3.493 closest distance to " CE2 TYR A  30 " =    2.180
peak=   -3.492 closest distance to " O   GLY A 203 " =    2.150
peak=   -3.492 closest distance to " O   THR A 178 " =    1.065
peak=   -3.491 closest distance to " O   HOH Z 434 " =    4.638
peak=   -3.483 closest distance to " O   CYS A 254 " =    1.724
peak=   -3.480 closest distance to " CA  ILE A 120 " =    1.076
peak=   -3.475 closest distance to " O   HOH Z   1 " =    3.542
peak=   -3.472 closest distance to " O   MET A  40 " =    1.214
peak=   -3.471 closest distance to " O   GLU A 128 " =    1.137
peak=   -3.466 closest distance to " CD  GLU A   2 " =    1.477
peak=   -3.459 closest distance to " OG1 THR A  82 " =    1.532
peak=   -3.446 closest distance to " CB  HIS A  86 " =    1.108
peak=   -3.445 closest distance to " O   ALA A 114 " =    1.341
peak=   -3.445 closest distance to " O   HOH Z 426 " =    1.680
peak=   -3.438 closest distance to " O  BHOH Z  74 " =    2.472
peak=   -3.430 closest distance to " O   GLU A  53 " =    0.872
peak=   -3.428 closest distance to " CA  ASP A 149 " =    1.295
peak=   -3.420 closest distance to " O   HOH Z 214 " =    1.864
peak=   -3.416 closest distance to " NH1 ARG A 138 " =    1.067
peak=   -3.413 closest distance to " O   HOH Z 407 " =    3.157
peak=   -3.413 closest distance to " O   HOH Z  84 " =    0.793
peak=   -3.409 closest distance to " O   HOH Z 111 " =    1.576
peak=   -3.407 closest distance to " OG BSER A 164 " =    1.995
peak=   -3.398 closest distance to " O   HOH Z  97 " =    2.870
peak=   -3.398 closest distance to " O   HOH Z 174 " =    1.512
peak=   -3.397 closest distance to " O   HOH Z 138 " =    1.346
peak=   -3.394 closest distance to " CD1 TYR A 214 " =    1.181
peak=   -3.394 closest distance to " N   ALA A   9 " =    1.301
peak=   -3.393 closest distance to " CA  GLY A  23 " =    2.563
peak=   -3.390 closest distance to " NH2BARG A 275 " =    1.058
peak=   -3.389 closest distance to " OG  SER A  22 " =    2.109
peak=   -3.389 closest distance to " O   HOH Z 407 " =    5.265
peak=   -3.387 closest distance to " C   ALA A 180 " =    0.868
peak=   -3.387 closest distance to " CD  GLN A  77 " =    1.076
peak=   -3.385 closest distance to " C   GLY A 147 " =    1.074
peak=   -3.383 closest distance to " O   THR A 178 " =    1.090
peak=   -3.381 closest distance to " CA  GLY A  91 " =    2.714
peak=   -3.375 closest distance to " O   ALA A  51 " =    1.438
peak=   -3.372 closest distance to " O   GLN A 183 " =    1.296
peak=   -3.370 closest distance to " OG ASER A 258 " =    1.396
peak=   -3.363 closest distance to " C   VAL A 121 " =    0.859
peak=   -3.362 closest distance to " O   HOH Z 412 " =    1.982
peak=   -3.360 closest distance to " O   SER A 135 " =    1.349
peak=   -3.356 closest distance to " O   GLN A  58 " =    0.728
peak=   -3.353 closest distance to " O   HOH Z 419 " =    1.218
peak=   -3.343 closest distance to " CA  ALA A 244 " =    1.069
peak=   -3.338 closest distance to " CD1 ILE A 239 " =    2.679
peak=   -3.336 closest distance to " O   HOH Z 426 " =    1.852
peak=   -3.332 closest distance to " O   HOH Z 145 " =    3.154
peak=   -3.331 closest distance to " CA  THR A   4 " =    1.304
peak=   -3.331 closest distance to " O   HOH Z  12 " =    1.233
peak=   -3.329 closest distance to " CA  ASN A 252 " =    1.262
peak=   -3.328 closest distance to " CD2 TYR A 116 " =    1.306
peak=   -3.327 closest distance to " CG2 VAL A 230 " =    0.819
peak=   -3.327 closest distance to " CZ  TYR A  30 " =    0.901
peak=   -3.325 closest distance to " CA  ASN A 110 " =    0.911
peak=   -3.325 closest distance to " C   ALA A 114 " =    0.874
peak=   -3.322 closest distance to " O   HOH Z 399 " =    1.059
peak=   -3.320 closest distance to " O   HOH Z  53 " =    1.666
peak=   -3.315 closest distance to " O   HOH Z 401 " =    0.976
peak=   -3.313 closest distance to " NE2 GLN A  55 " =    0.772
peak=   -3.310 closest distance to " O   THR A   4 " =    0.979
peak=   -3.306 closest distance to " O   HOH Z 188 " =    3.115
peak=   -3.305 closest distance to " CG  TYR A  68 " =    1.176
peak=   -3.304 closest distance to " CE1 PHE A  16 " =    1.553
peak=   -3.303 closest distance to " C   ILE A 234 " =    1.303
peak=   -3.301 closest distance to " CA  ARG A  56 " =    0.971
peak=   -3.297 closest distance to " O   ALA A  34 " =    1.157
peak=   -3.292 closest distance to " O   HOH Z 164 " =    1.600
peak=   -3.288 closest distance to " OD2 ASP A 272 " =    1.285
peak=   -3.288 closest distance to " SG BCYS A 201 " =    2.503
peak=   -3.286 closest distance to " CA  HIS A  86 " =    2.059
peak=   -3.285 closest distance to " O   HOH Z  44 " =    2.206
peak=   -3.285 closest distance to " NH2 ARG A  56 " =    1.096
peak=   -3.284 closest distance to " O   HOH Z 203 " =    1.484
peak=   -3.283 closest distance to " CD1 TYR A  30 " =    0.960
peak=   -3.283 closest distance to " O   HOH Z 438 " =    1.898
peak=   -3.282 closest distance to " CG  PHE A  61 " =    1.214
peak=   -3.280 closest distance to " O   HOH Z 242 " =    1.632
peak=   -3.280 closest distance to " CG  GLN A 122 " =    1.680
peak=   -3.280 closest distance to " O   HOH Z 336 " =    1.995
peak=   -3.280 closest distance to " C   SER A  62 " =    1.627
peak=   -3.272 closest distance to " OG BSER A 164 " =    3.479
peak=   -3.269 closest distance to " OD2 ASP A 298 " =    1.575
peak=   -3.266 closest distance to " N   SER A  26 " =    1.317
peak=   -3.265 closest distance to " CG2 THR A 221 " =    1.911
peak=   -3.259 closest distance to " ND2 ASN A  39 " =    2.113
peak=   -3.256 closest distance to " C   PRO A  54 " =    1.184
peak=   -3.255 closest distance to " N   LYS A 290 " =    0.994
peak=   -3.253 closest distance to " CD2 HIS A 115 " =    1.731
peak=   -3.248 closest distance to " CB  LEU A 261 " =    2.518
peak=   -3.243 closest distance to " OG1 THR A  31 " =    1.213
peak=   -3.238 closest distance to " CG  GLU A 277 " =    2.863
peak=   -3.238 closest distance to " CD2 LEU A 143 " =    1.414
peak=   -3.236 closest distance to " O   GLY A  91 " =    1.489
peak=   -3.228 closest distance to " O   HOH Z 253 " =    3.044
peak=   -3.227 closest distance to " NE2 GLN A 194 " =    1.081
peak=   -3.223 closest distance to " N   PRO A  54 " =    1.036
peak=   -3.223 closest distance to " CG  ASP A 149 " =    0.863
peak=   -3.223 closest distance to " CZ3 TRP A 266 " =    1.758
peak=   -3.219 closest distance to " N   TYR A  68 " =    1.064
peak=   -3.216 closest distance to " O   HOH Z 301 " =    1.444
peak=   -3.214 closest distance to " CB  ASP A  50 " =    2.048
peak=   -3.211 closest distance to " N   SER A  62 " =    2.412
peak=   -3.210 closest distance to " O   HOH Z  73 " =    5.171
peak=   -3.207 closest distance to " N   ALA A 242 " =    1.028
peak=   -3.207 closest distance to " CE2 TYR A  30 " =    1.341
peak=   -3.201 closest distance to " C   ASP A  50 " =    1.679
peak=   -3.201 closest distance to " CZ  ARG A 219 " =    1.139
peak=   -3.197 closest distance to " O   ALA A 226 " =    1.558
peak=   -3.197 closest distance to " N   ARG A 102 " =    2.196
peak=   -3.192 closest distance to " O   HOH Z 317 " =    1.423
peak=   -3.191 closest distance to " OG1 THR A 235 " =    2.075
peak=   -3.185 closest distance to " CG2BVAL A  41 " =    2.567
peak=   -3.183 closest distance to " C   ASN A 301 " =    0.984
peak=   -3.183 closest distance to " NH2 ARG A  66 " =    2.982
peak=   -3.182 closest distance to " CA  ASP A  50 " =    0.895
peak=   -3.180 closest distance to " O   HIS A 115 " =    1.837
peak=   -3.177 closest distance to " CB  SER A 146 " =    2.369
peak=   -3.172 closest distance to " O   HOH Z  52 " =    1.189
peak=   -3.171 closest distance to " O   HOH Z  68 " =    3.115
peak=   -3.170 closest distance to " OG BSER A 134 " =    2.417
peak=   -3.166 closest distance to " O   HOH Z 334 " =    2.001
peak=   -3.165 closest distance to " O   HOH Z 348 " =    1.679
peak=   -3.165 closest distance to " CD2 LEU A   5 " =    1.411
peak=   -3.163 closest distance to " N   ASP A  65 " =    1.140
peak=   -3.161 closest distance to " NH2 ARG A 156 " =    1.264
peak=   -3.156 closest distance to " O   HOH Z 210 " =    1.560
peak=   -3.153 closest distance to " O   HOH Z 407 " =    3.683
peak=   -3.151 closest distance to " O   PHE A 192 " =    1.362
peak=   -3.150 closest distance to " C   ALA A 154 " =    1.175
peak=   -3.142 closest distance to " OG  SER A  63 " =    0.969
peak=   -3.139 closest distance to " O   HOH Z 154 " =    2.831
peak=   -3.139 closest distance to " CD1 ILE A  33 " =    2.045
peak=   -3.138 closest distance to " O   HOH Z 200 " =    3.273
peak=   -3.138 closest distance to " CG  PHE A 130 " =    2.397
peak=   -3.135 closest distance to " O   HOH Z 409 " =    2.637
peak=   -3.134 closest distance to " ND1 HIS A  81 " =    1.756
peak=   -3.127 closest distance to " O   HOH Z 236 " =    5.008
peak=   -3.120 closest distance to " CE1 TYR A  68 " =    1.888
peak=   -3.119 closest distance to " O   GLN A  89 " =    1.908
peak=   -3.112 closest distance to " CA  GLY A  98 " =    1.536
peak=   -3.110 closest distance to " CZ  PHE A  38 " =    2.541
peak=   -3.108 closest distance to " O   HOH Z   8 " =    1.319
peak=   -3.097 closest distance to " O   HOH Z 435 " =    3.187
peak=   -3.095 closest distance to " CZ2 TRP A  92 " =    1.321
peak=   -3.090 closest distance to " CB  ASN A  69 " =    0.884
peak=   -3.077 closest distance to " O   HOH Z 395 " =    2.648
peak=   -3.069 closest distance to " OD2 ASP A 270 " =    1.491
peak=   -3.063 closest distance to " CG1 VAL A 296 " =    2.302
peak=   -3.059 closest distance to " ND2 ASN A  69 " =    1.389
peak=   -3.042 closest distance to " C   ASN A  45 " =    1.098
peak=   -3.033 closest distance to " O   ARG A 159 " =    1.825

================= 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    :  0.5303 0.5243   6.325510e+00   6.314775e+00
   1_bss:  0.5239 0.5160   6.324337e+00   6.313143e+00
   1_xyz:  0.4786 0.5061   6.285529e+00   6.302362e+00
   1_adp:  0.4502 0.5074   6.265535e+00   6.301779e+00
   1_occ:  0.4499 0.5071   6.264659e+00   6.301761e+00
   2_bss:  0.4495 0.5047   6.266640e+00   6.302025e+00
   2_xyz:  0.4052 0.4975   6.212087e+00   6.286267e+00
   2_adp:  0.3947 0.4874   6.202661e+00   6.283629e+00
   2_occ:  0.3945 0.4873   6.202379e+00   6.283505e+00
   3_bss:  0.3948 0.4861   6.201869e+00   6.282385e+00
   3_xyz:  0.3618 0.4492   6.134006e+00   6.241746e+00
   3_adp:  0.3353 0.4482   6.108465e+00   6.241445e+00
   3_occ:  0.3351 0.4472   6.107450e+00   6.240936e+00
   4_bss:  0.3352 0.4469   6.108940e+00   6.241434e+00
   4_xyz:  0.2959 0.3986   6.003190e+00   6.178814e+00
   4_adp:  0.2786 0.3802   5.966447e+00   6.149980e+00
   4_occ:  0.2785 0.3800   5.965388e+00   6.149711e+00
   5_bss:  0.2784 0.3809   5.965431e+00   6.149165e+00
   5_xyz:  0.2417 0.3322   5.843950e+00   6.054185e+00
   5_adp:  0.2195 0.2965   5.754984e+00   5.970204e+00
   5_occ:  0.2194 0.2963   5.754294e+00   5.969900e+00
   5_bss:  0.2193 0.2952   5.751943e+00   5.967737e+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:  0.327  17.372   5.784   5.850   8.440   0.000   0.000   0.000
   1_xyz:  0.327  17.372   5.784   5.850   8.440   0.000   0.000   0.000
   1_adp:  0.327  17.372   5.784   5.850   8.440   0.000   0.000   0.000
   1_occ:  0.327  17.372   5.784   5.850   8.440   0.000   0.000   0.000
   2_bss:  0.370  80.000   2.777   2.433   4.510   0.000   0.000   0.000
   2_xyz:  0.370  80.000   2.777   2.433   4.510   0.000   0.000   0.000
   2_adp:  0.370  80.000   2.777   2.433   4.510   0.000   0.000   0.000
   2_occ:  0.370  80.000   2.777   2.433   4.510   0.000   0.000   0.000
   3_bss:  0.374  88.774   1.699   0.850   3.560   0.000   0.000   0.000
   3_xyz:  0.374  88.774   1.699   0.850   3.560   0.000   0.000   0.000
   3_adp:  0.374  88.774   1.699   0.850   3.560   0.000   0.000   0.000
   3_occ:  0.374  88.774   1.699   0.850   3.560   0.000   0.000   0.000
   4_bss:  0.385 107.810   2.912   1.737   4.531   0.000   0.000   0.000
   4_xyz:  0.385 107.810   2.912   1.737   4.531   0.000   0.000   0.000
   4_adp:  0.385 107.810   2.912   1.737   4.531   0.000   0.000   0.000
   4_occ:  0.385 107.810   2.912   1.737   4.531   0.000   0.000   0.000
   5_bss:  0.383 115.125   1.692   0.634   3.081   0.000   0.000   0.000
   5_xyz:  0.383 115.125   1.692   0.634   3.081   0.000   0.000   0.000
   5_adp:  0.383 115.125   1.692   0.634   3.081   0.000   0.000   0.000
   5_occ:  0.383 115.125   1.692   0.634   3.081   0.000   0.000   0.000
   5_bss:  0.348  86.826  -0.182  -1.114   1.296  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  70.922 0.2507  0.3095    94497.811
   1_bss:  69.280 0.2726  0.4118    95366.495
   1_xyz:  66.709 0.3054  0.4516    89182.896
   1_adp:  67.783 0.2911  0.5006    91522.807
   1_occ:  67.717 0.2920  0.5015    91442.543
   2_bss:  67.557 0.2939  0.4526    91049.624
   2_xyz:  62.526 0.3593  0.5532    81086.373
   2_adp:  61.313 0.3750  0.5807    79137.252
   2_occ:  61.271 0.3756  0.5813    78974.650
   3_bss:  61.077 0.3779  0.5628    78438.663
   3_xyz:  53.489 0.4745  0.7005    61991.808
   3_adp:  52.859 0.4824  0.6930    61725.103
   3_occ:  52.799 0.4831  0.6938    61469.250
   4_bss:  52.892 0.4820  0.7150    61645.918
   4_xyz:  45.148 0.5787  0.8502    47414.340
   4_adp:  42.598 0.6102  0.8767    42961.839
   4_occ:  42.567 0.6105  0.8765    42816.553
   5_bss:  42.490 0.6113  0.8411    42722.290
   5_xyz:  36.247 0.6848  0.9177    31396.200
   5_adp:  31.243 0.7431  0.9466    24429.897
   5_occ:  31.215 0.7434  0.9468    24381.520
   5_bss:  31.100 0.7445  0.9185    24180.651
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.4004e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.4004e+01
   1_xyz:   1.905  0.016  0.116 18.994  0.007  4.103   1.8112e-01
   1_adp:   1.905  0.016  0.116 18.994  0.007  4.103   1.8112e-01
   1_occ:   1.905  0.016  0.116 18.994  0.007  4.103   1.8112e-01
   2_bss:   1.905  0.016  0.116 18.994  0.007  4.103   1.8112e-01
   2_xyz:   1.502  0.011  0.102 18.529  0.006  4.103   1.5291e-01
   2_adp:   1.502  0.011  0.102 18.529  0.006  4.103   1.5291e-01
   2_occ:   1.502  0.011  0.102 18.529  0.006  4.103   1.5291e-01
   3_bss:   1.502  0.011  0.102 18.529  0.006  4.103   1.5291e-01
   3_xyz:   1.074  0.009  0.083 16.607  0.005  4.121   8.5129e-02
   3_adp:   1.074  0.009  0.083 16.607  0.005  4.121   8.5129e-02
   3_occ:   1.074  0.009  0.083 16.607  0.005  4.121   8.5129e-02
   4_bss:   1.074  0.009  0.083 16.607  0.005  4.121   8.5129e-02
   4_xyz:   1.312  0.010  0.094 16.669  0.005  4.119   1.1007e-01
   4_adp:   1.312  0.010  0.094 16.669  0.005  4.119   1.1007e-01
   4_occ:   1.312  0.010  0.094 16.669  0.005  4.119   1.1007e-01
   5_bss:   1.312  0.010  0.094 16.669  0.005  4.119   1.1007e-01
   5_xyz:   1.272  0.010  0.091 16.417  0.005  4.112   1.0095e-01
   5_adp:   1.272  0.010  0.091 16.417  0.005  4.112   1.0095e-01
   5_occ:   1.272  0.010  0.091 16.417  0.005  4.112   1.0095e-01
   5_bss:   1.272  0.010  0.091 16.417  0.005  4.112   1.0095e-01
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9977e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9977e+00
   1_xyz:  14.529  0.213  0.470 87.364  0.035  2.135   1.1696e-01
   1_adp:  14.529  0.213  0.470 87.364  0.035  2.135   1.1696e-01
   1_occ:  14.529  0.213  0.470 87.364  0.035  2.135   1.1696e-01
   2_bss:  14.529  0.213  0.470 87.364  0.035  2.135   1.1696e-01
   2_xyz:   8.754  0.094  0.331 89.398  0.058  1.814   7.2251e-02
   2_adp:   8.754  0.094  0.331 89.398  0.058  1.814   7.2251e-02
   2_occ:   8.754  0.094  0.331 89.398  0.058  1.814   7.2251e-02
   3_bss:   8.754  0.094  0.331 89.398  0.058  1.814   7.2251e-02
   3_xyz:   7.087  0.074  0.273 80.765  0.052  2.259   9.3727e-02
   3_adp:   7.087  0.074  0.273 80.765  0.052  2.259   9.3727e-02
   3_occ:   7.087  0.074  0.273 80.765  0.052  2.259   9.3727e-02
   4_bss:   7.087  0.074  0.273 80.765  0.052  2.259   9.3727e-02
   4_xyz:   8.082  0.062  0.303 82.877  0.032  2.155   7.3739e-02
   4_adp:   8.082  0.062  0.303 82.877  0.032  2.155   7.3739e-02
   4_occ:   8.082  0.062  0.303 82.877  0.032  2.155   7.3739e-02
   5_bss:   8.082  0.062  0.303 82.877  0.032  2.155   7.3739e-02
   5_xyz:   8.180  0.070  0.288 88.904  0.043  2.247   1.3098e-01
   5_adp:   8.180  0.070  0.288 88.904  0.043  2.247   1.3098e-01
   5_occ:   8.180  0.070  0.288 88.904  0.043  2.247   1.3098e-01
   5_bss:   8.180  0.070  0.288 88.904  0.043  2.247   1.3098e-01
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp:  87.11   0.00  18.88  74.70   0.00  18.17  87.11   0.00  22.72
   1_occ:  87.11   0.00  18.88  74.70   0.00  18.17  87.11   0.00  22.72
   2_bss:  87.11   0.00  18.88  74.70   0.00  18.17  87.11   0.00  22.72
   2_xyz:  87.11   0.00  18.88  74.70   0.00  18.17  87.11   0.00  22.72
   2_adp:  82.88   0.00  17.86  72.92   0.00  16.90  82.88   0.00  23.04
   2_occ:  82.88   0.00  17.86  72.92   0.00  16.90  82.88   0.00  23.04
   3_bss:  82.88   0.00  17.86  72.92   0.00  16.90  82.88   0.00  23.04
   3_xyz:  82.88   0.00  17.86  72.92   0.00  16.90  82.88   0.00  23.04
   3_adp: 123.90   0.00  22.78 122.09   0.00  20.43 123.90   0.00  35.58
   3_occ: 123.90   0.00  22.78 122.09   0.00  20.43 123.90   0.00  35.58
   4_bss: 123.90   0.00  22.78 122.09   0.00  20.43 123.90   0.00  35.58
   4_xyz: 123.90   0.00  22.78 122.09   0.00  20.43 123.90   0.00  35.58
   4_adp: 119.22   0.00  20.89 106.00   0.00  17.35 119.22   0.00  40.16
   4_occ: 119.22   0.00  20.89 106.00   0.00  17.35 119.22   0.00  40.16
   5_bss: 119.22   0.00  20.89 106.00   0.00  17.35 119.22   0.00  40.16
   5_xyz: 119.22   0.00  20.89 106.00   0.00  17.35 119.22   0.00  40.16
   5_adp: 113.14   0.00  18.10  95.81   0.00  13.47 113.14   0.00  43.32
   5_occ: 113.14   0.00  18.10  95.81   0.00  13.47 113.14   0.00  43.32
   5_bss: 114.02   0.88  18.98  96.69   0.88  14.35 114.02   0.88  44.20
------------------------------------------------------------------------
 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:    1.367    0.029    0.422
   1_adp:    1.367    0.029    0.422
   1_occ:    1.367    0.029    0.422
   2_bss:    1.367    0.029    0.422
   2_xyz:    1.850    0.057    0.621
   2_adp:    1.850    0.057    0.621
   2_occ:    1.850    0.057    0.621
   3_bss:    1.850    0.057    0.621
   3_xyz:    1.836    0.042    0.702
   3_adp:    1.836    0.042    0.702
   3_occ:    1.836    0.042    0.702
   4_bss:    1.836    0.042    0.702
   4_xyz:    1.944    0.082    0.845
   4_adp:    1.944    0.082    0.845
   4_occ:    1.944    0.082    0.845
   5_bss:    1.944    0.082    0.845
   5_xyz:    1.967    0.098    0.959
   5_adp:    1.967    0.098    0.959
   5_occ:    1.967    0.098    0.959
   5_bss:    1.967    0.098    0.959
------------------------------------------------------------------------

CPU time actual refinement: 365.77


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1099/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/trial/run_1099/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1099/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1099/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1099/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 365.63 
  Macro-tasks:
    bulk solvent and scale       = 66.25  
    individual site refinement   = 165.80 
    weights calculation          = 33.74  
    collect and process          = 6.00   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 271.90 
  Micro-tasks:
    mask                            = 2.91   
    f_calc                          = 108.22 
    alpha_beta                      = 8.48   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 114.72 
    fmodel                         = 9.72   
    r_factors                      = 0.36   
    phase_errors                   = 9.25   
    foms                           = 0.21   
    TOTAL for micro-tasks          = 255.03 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.094 micro seconds
Total CPU time: 6.32 minutes
from_scatterers_fft:    540 calls, 107.87 s
gradients_fft:          484 calls, 103.32 s

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

# Date 2008-01-16 Time 03:12:15 PST -0800 (1200481935.62 s)
Start R-work = 0.5303, R-free = 0.5243 (no bulk solvent and anisotropic scale)
Final R-work = 0.2321, R-free = 0.3100 (no bulk solvent and anisotropic scale)

Start R-work = 0.5239, R-free = 0.5160
Final R-work = 0.2193, R-free = 0.2952