# Date 2008-01-16 Time 01:02:54 PST -0800 (1200474174.29 s)
#phil __OFF__

Command line arguments: "../251.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 14606
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 251

-------------------------------------------------------------------------------
  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: (69.1963, 45.7567, 88.1178, 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: 3.35, per 1000 atoms: 1.19


================================== 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: (69.1963, 45.7567, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.906 1.95275
Completeness in resolution range: 0.937407
Completeness with d_max=infinity: 0.934634

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9060
                             d_min =   1.9528

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: (69.1963, 45.7567, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.906 1.95275
Completeness in resolution range: 0.937407
Completeness with d_max=infinity: 0.934634

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9064 -  4.1791 [2196/2221]  1974   222  10.1%
  bin  2:  4.1791 -  3.3292 [2110/2130]  1902   208   9.9%
  bin  3:  3.3292 -  2.9119 [2091/2110]  1884   207   9.9%
  bin  4:  2.9119 -  2.6473 [2050/2080]  1834   216  10.5%
  bin  5:  2.6473 -  2.4585 [2060/2079]  1855   205  10.0%
  bin  6:  2.4585 -  2.3141 [2035/2060]  1835   200   9.8%
  bin  7:  2.3141 -  2.1986 [2034/2062]  1836   198   9.7%
  bin  8:  2.1986 -  2.1031 [2011/2047]  1808   203  10.1%
  bin  9:  2.1031 -  2.0224 [1988/2060]  1794   194   9.8%
  bin 10:  2.0224 -  1.9528 [1014/2048]   908   106  10.5%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_251/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:
        1.10 -     1.86: 14
        1.86 -     2.62: 107
        2.62 -     3.38: 4334
        3.38 -     4.14: 9486
        4.14 -     4.90: 14748
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OE1 GLN A  55 " - " O   HOH Z 403 "  1.102 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  70 " - " O   HOH Z 302 "  1.521 3.040 -x+1/2,-y+1,z+1/2
  " NH1 ARG A  24 " - " O   GLY A  91 "  1.609 3.120 -x+1,y+1/2,-z+1/2
  " O   HOH Z  43 " - " O   HOH Z 169 "  1.623 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z 169 " - " O   HOH Z  43 "  1.623 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 28684 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_251/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_251/model_refine_001.geo

CPU time processing inputs: 9.23


============================ 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 = 69.19625 45.75675 88.1178 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 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5211   r_free= 0.5156   ksol= 0.00   Bsol= 0.00   scale= 0.767    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.97 A                  |
| x-ray target function (ml) for work reflections: 6.314522                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9064 -  4.6614 0.99   1426  156 0.4447 0.4381      6.6779      6.7045|
|  2:  4.6614 -  3.7188 0.99   1374  155 0.4664 0.4850      6.8714      6.8867|
|  3:  3.7188 -  3.2543 0.99   1346  149 0.5013 0.4350      6.7376      6.7167|
|  4:  3.2543 -  2.9593 0.99   1327  150 0.5246 0.5106      6.5747      6.5353|
|  5:  2.9593 -  2.7486 0.99   1334  145 0.5561 0.5240      6.3906      6.4405|
|  6:  2.7486 -  2.5875 0.99   1328  147 0.5473 0.5506      6.3042      6.2097|
|  7:  2.5875 -  2.4585 0.99   1314  156 0.5415 0.5136      6.2459      6.1874|
|  8:  2.4585 -  2.3519 0.98   1314  147 0.5694 0.5556      6.1932      6.1976|
|  9:  2.3519 -  2.2617 0.98   1298  133 0.5463 0.5862      6.1286      6.2003|
| 10:  2.2617 -  2.1839 1.00   1314  148 0.5454 0.5887      6.0982       6.118|
| 11:  2.1839 -  2.1158 0.98   1296  144 0.5397 0.5619      6.0338      6.0481|
| 12:  2.1158 -  2.0555 0.98   1295  145 0.5515 0.5336      5.9663      5.9601|
| 13:  2.0555 -  2.0015 0.90   1178  128 0.5543 0.5338      5.8975      5.8214|
| 14:  2.0015 -  1.9528 0.37    486   56 0.5525 0.4914      5.8932      5.8087|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9064 -  4.6614  1426   156  0.62  41.32   0.77     0.68     100544.55|
|  2:  4.6614 -  3.7188  1374   155  0.60  43.50   0.83     0.69     149842.41|
|  3:  3.7188 -  3.2543  1346   149  0.47  54.41   0.81     0.61     156206.13|
|  4:  3.2543 -  2.9593  1327   150  0.35  63.28   0.76     0.46     138386.40|
|  5:  2.9593 -  2.7486  1334   145  0.26  70.27   0.69     0.34     102993.32|
|  6:  2.7486 -  2.5875  1328   147  0.22  73.60   0.70     0.27      88869.69|
|  7:  2.5875 -  2.4585  1314   156  0.17  77.28   0.73     0.20      78820.13|
|  8:  2.4585 -  2.3519  1314   147  0.17  77.48   0.70     0.21      71333.28|
|  9:  2.3519 -  2.2617  1298   133  0.14  79.53   0.72     0.18      66360.68|
| 10:  2.2617 -  2.1839  1314   148  0.15  78.67   0.73     0.19      58255.44|
| 11:  2.1839 -  2.1158  1296   144  0.10  82.50   0.75     0.13      57956.66|
| 12:  2.1158 -  2.0555  1295   145  0.13  80.69   0.74     0.17      51026.95|
| 13:  2.0555 -  2.0015  1178   128  0.18  76.79   0.72     0.24      43492.01|
| 14:  2.0015 -  1.9528   486    56  0.35  63.79   0.72     0.39      30591.35|
|alpha:            min =        0.13 max =            0.69 mean =         0.34|
|beta:             min =    30591.35 max =       156206.13 mean =     88816.92|
|figures of merit: min =        0.00 max =            1.00 mean =         0.28|
|phase err.(work): min =        0.00 max =           90.00 mean =        68.64|
|phase err.(test): min =        0.00 max =           89.93 mean =        68.92|
|-----------------------------------------------------------------------------|

============================== 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 = 32.698581             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.802   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.974232              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.556   (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 |  1.131 -  1.508:        8 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.508 -  1.885:       30 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.885 -  2.262:      154 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.262 -  2.639:      665 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.639 -  3.016:     1457 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.016 -  3.393:     2592 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.393 -  3.769:     4019 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.769 -  4.146:     5210 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.146 -  4.523:     6681 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.523 -  4.900:     7924 |
|-----------------------------------------------------------------------------|
|-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 |       53.171 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.086    4.900  1.131 |       2.788 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.513)------------------------------------------|
|    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 = 11.513)------------------------------------------|
|    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 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5247   r_free= 0.5165   ksol= 0.00   Bsol= 0.00   scale= 0.738    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.314432                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5122   r_free= 0.5063   ksol= 0.36   Bsol= 1.65   scale= 0.959    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.47,8.59,10.12,0.00,0.00,0.00); trace/3= 8.39                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.310280                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 22.930029             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 86.805   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.249185              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.528   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5122      final r-factor (work) = 0.4614          |
| start r-factor (free) = 0.5063      final r-factor (free) = 0.4894          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 125.5016 = 22.93 * 0.50 * 6.3088 + 1.00 * 53.1707                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 72.0911 = 22.93 * 0.50 * 6.2739 + 1.00 * 0.1612                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4614      final r-factor (work) = 0.4309          |
| start r-factor (free) = 0.4894      final r-factor (free) = 0.4892          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.1255 = 2.25 * 1.00 * 6.2739 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 14.0604 = 2.25 * 1.00 * 6.2420 + 1.00 * 0.0211                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.513)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    99.86   17.12    None  None   None       |
|    all(noH): 2823   0      0.00    99.86   17.12    None  None   None       |
|    Sol.    : 438    0      0.00    99.86   22.69    None  None   None       |
|    Mac.    : 2385   0      0.00    81.62   16.10    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.986:  965   |   5:    49.928 -  59.914:   44        |
|      1:     9.986 -  19.971:  904   |   6:    59.914 -  69.900:   15        |
|      2:    19.971 -  29.957:  519   |   7:    69.900 -  79.885:    6        |
|      3:    29.957 -  39.943:  262   |   8:    79.885 -  89.871:    2        |
|      4:    39.943 -  49.928:  105   |   9:    89.871 -  99.857:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4309 r_free = 0.4892             target_work(ml) = 6.237         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4303 r_free = 0.4894             target_work(ml) = 6.237         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4303   r_free= 0.4894   ksol= 0.36   Bsol= 1.65   scale= 1.116    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.47,8.59,10.12,0.00,0.00,0.00); trace/3= 8.39                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.236561                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4294   r_free= 0.4867   ksol= 0.35   Bsol= 24.75   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.21,4.83,6.29,0.00,0.00,0.00); trace/3= 4.78                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.88 A                  |
| x-ray target function (ml) for work reflections: 6.236990                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.227369             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.392  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.068111              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.648  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4294      final r-factor (work) = 0.3865          |
| start r-factor (free) = 0.4867      final r-factor (free) = 0.4651          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.4301 = 13.23 * 0.50 * 6.2399 + 1.00 * 0.1612                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.1038 = 13.23 * 0.50 * 6.1999 + 1.00 * 0.0998                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3865      final r-factor (work) = 0.3746          |
| start r-factor (free) = 0.4651      final r-factor (free) = 0.4582          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.6437 = 1.07 * 1.00 * 6.1999 + 1.00 * 0.0216                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.6000 = 1.07 * 1.00 * 6.1663 + 1.00 * 0.0137                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.513)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.36   16.62    None  None   None       |
|    all(noH): 2823   0      0.00    93.36   16.62    None  None   None       |
|    Sol.    : 438    0      0.00    93.36   23.41    None  None   None       |
|    Mac.    : 2385   0      0.00    65.67   15.38    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.336:  871   |   5:    46.682 -  56.018:   38        |
|      1:     9.336 -  18.673:  941   |   6:    56.018 -  65.355:   10        |
|      2:    18.673 -  28.009:  574   |   7:    65.355 -  74.691:    6        |
|      3:    28.009 -  37.346:  288   |   8:    74.691 -  84.028:    0        |
|      4:    37.346 -  46.682:   94   |   9:    84.028 -  93.364:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3746 r_free = 0.4582             target_work(ml) = 6.162         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3747 r_free = 0.4588             target_work(ml) = 6.162         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3747   r_free= 0.4588   ksol= 0.35   Bsol= 24.75   scale= 1.068   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.21,4.83,6.29,0.00,0.00,0.00); trace/3= 4.78                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.162281                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3753   r_free= 0.4591   ksol= 0.36   Bsol= 59.63   scale= 1.034   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.20,3.49,4.71,0.00,0.00,0.00); trace/3= 3.46                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.70 A                  |
| x-ray target function (ml) for work reflections: 6.166170                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.938596             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 108.349  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.797889              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 153.128  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3753      final r-factor (work) = 0.3228          |
| start r-factor (free) = 0.4591      final r-factor (free) = 0.4000          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.0783 = 13.94 * 0.50 * 6.1669 + 1.00 * 0.0996                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.7823 = 13.94 * 0.50 * 6.1201 + 1.00 * 0.1297                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3228      final r-factor (work) = 0.3001          |
| start r-factor (free) = 0.4000      final r-factor (free) = 0.3805          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8968 = 0.80 * 1.00 * 6.1201 + 1.00 * 0.0136                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8173 = 0.80 * 1.00 * 6.0216 + 1.00 * 0.0127                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.513)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    83.18   16.09    None  None   None       |
|    all(noH): 2823   0      0.00    83.18   16.09    None  None   None       |
|    Sol.    : 438    0      0.00    83.18   29.38    None  None   None       |
|    Mac.    : 2385   0      0.00    73.01   13.65    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 -   8.318:  868   |   5:    41.588 -  49.906:   64        |
|      1:     8.318 -  16.635:  857   |   6:    49.906 -  58.223:   33        |
|      2:    16.635 -  24.953:  545   |   7:    58.223 -  66.541:   13        |
|      3:    24.953 -  33.270:  295   |   8:    66.541 -  74.858:    4        |
|      4:    33.270 -  41.588:  143   |   9:    74.858 -  83.176:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3001 r_free = 0.3805             target_work(ml) = 6.002         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       18 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2996 r_free = 0.3803             target_work(ml) = 6.001         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2996   r_free= 0.3803   ksol= 0.36   Bsol= 59.63   scale= 1.067   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.20,3.49,4.71,0.00,0.00,0.00); trace/3= 3.46                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ml) for work reflections: 6.000958                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2984   r_free= 0.3787   ksol= 0.36   Bsol= 63.01   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.69,1.58,2.87,0.00,0.00,0.00); trace/3= 1.71                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ml) for work reflections: 5.999632                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.136409              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.379   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.498289              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.364  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2984      final r-factor (work) = 0.2520          |
| start r-factor (free) = 0.3787      final r-factor (free) = 0.3252          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.6132 = 7.14 * 0.50 * 6.0208 + 1.00 * 0.1297                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.2785 = 7.14 * 0.50 * 5.9409 + 1.00 * 0.0802                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2520      final r-factor (work) = 0.2326          |
| start r-factor (free) = 0.3252      final r-factor (free) = 0.3058          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.9731 = 0.50 * 1.00 * 5.9409 + 1.00 * 0.0128                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.9123 = 0.50 * 1.00 * 5.8222 + 1.00 * 0.0111                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.513)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    79.00   15.82    None  None   None       |
|    all(noH): 2823   0      0.00    79.00   15.82    None  None   None       |
|    Sol.    : 438    0      1.41    76.02   35.11    None  None   None       |
|    Mac.    : 2385   0      0.00    79.00   12.28    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 -   7.900:  900   |   5:    39.501 -  47.401:  103        |
|      1:     7.900 -  15.800:  943   |   6:    47.401 -  55.301:   61        |
|      2:    15.800 -  23.701:  395   |   7:    55.301 -  63.201:   30        |
|      3:    23.701 -  31.601:  229   |   8:    63.201 -  71.102:    7        |
|      4:    31.601 -  39.501:  149   |   9:    71.102 -  79.002:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2326 r_free = 0.3058             target_work(ml) = 5.793         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       16 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2322 r_free = 0.3049             target_work(ml) = 5.792         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2322   r_free= 0.3049   ksol= 0.36   Bsol= 63.01   scale= 1.040   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.69,1.58,2.87,0.00,0.00,0.00); trace/3= 1.71                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.791713                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2316   r_free= 0.3040   ksol= 0.33   Bsol= 50.69   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.42,0.23,1.96,0.00,0.00,0.00); trace/3= 0.59                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.789587                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.669131              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.946  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.742325              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 156.687  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2316      final r-factor (work) = 0.1816          |
| start r-factor (free) = 0.3040      final r-factor (free) = 0.2390          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.6747 = 4.67 * 0.50 * 5.8232 + 1.00 * 0.0802                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.3701 = 4.67 * 0.50 * 5.6958 + 1.00 * 0.0728                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1816      final r-factor (work) = 0.1638          |
| start r-factor (free) = 0.2390      final r-factor (free) = 0.2246          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2392 = 0.74 * 1.00 * 5.6958 + 1.00 * 0.0110                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1112 = 0.74 * 1.00 * 5.5214 + 1.00 * 0.0126                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.513)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    84.74   16.07    None  None   None       |
|    all(noH): 2823   0      0.00    84.74   16.07    None  None   None       |
|    Sol.    : 438    0      3.46    78.39   41.41    None  None   None       |
|    Mac.    : 2385   0      0.00    84.74   11.41    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 -   8.474: 1109   |   5:    42.369 -  50.843:  113        |
|      1:     8.474 -  16.948:  954   |   6:    50.843 -  59.317:   87        |
|      2:    16.948 -  25.422:  232   |   7:    59.317 -  67.791:   57        |
|      3:    25.422 -  33.895:  149   |   8:    67.791 -  76.265:   13        |
|      4:    33.895 -  42.369:  103   |   9:    76.265 -  84.739:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1638 r_free = 0.2246             target_work(ml) = 5.488         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1636 r_free = 0.2240             target_work(ml) = 5.486         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       15 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1636   r_free= 0.2240   ksol= 0.33   Bsol= 50.69   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.42,0.23,1.96,0.00,0.00,0.00); trace/3= 0.59                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.486486                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9064 -  4.6614 0.99   1426  156 0.1142 0.1526      5.5383      5.7234|
|  2:  4.6614 -  3.7188 0.99   1374  155 0.1159 0.1697       5.706      6.0008|
|  3:  3.7188 -  3.2543 0.99   1346  149 0.1558 0.2004      5.8234      6.1253|
|  4:  3.2543 -  2.9593 0.99   1327  150 0.1871 0.2385      5.8073      5.9599|
|  5:  2.9593 -  2.7486 0.99   1334  145 0.1943 0.2367      5.6775      5.8659|
|  6:  2.7486 -  2.5875 0.99   1328  147 0.1830 0.2970      5.5525      5.7896|
|  7:  2.5875 -  2.4585 0.99   1314  156 0.1849 0.2397      5.5054      5.6563|
|  8:  2.4585 -  2.3519 0.98   1314  147 0.1857 0.2526      5.4667      5.6898|
|  9:  2.3519 -  2.2617 0.98   1298  133 0.1812 0.2519      5.3765      5.6178|
| 10:  2.2617 -  2.1839 1.00   1314  148 0.1683 0.2532        5.29      5.5113|
| 11:  2.1839 -  2.1158 0.98   1296  144 0.1710 0.2553      5.2717      5.6009|
| 12:  2.1158 -  2.0555 0.98   1295  145 0.1760 0.2456      5.2359      5.5321|
| 13:  2.0555 -  2.0015 0.90   1178  128 0.1798 0.2389      5.1528      5.2799|
| 14:  2.0015 -  1.9528 0.37    486   56 0.1715 0.2471      5.0767      5.3007|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9064 -  4.6614  1426   156  0.92  12.22   0.98     0.96      10880.36|
|  2:  4.6614 -  3.7188  1374   155  0.92  12.67   1.04     1.02      16205.30|
|  3:  3.7188 -  3.2543  1346   149  0.87  18.67   1.06     1.05      22101.50|
|  4:  3.2543 -  2.9593  1327   150  0.84  22.02   1.04     0.98      21638.95|
|  5:  2.9593 -  2.7486  1334   145  0.82  24.67   1.02     0.97      18342.64|
|  6:  2.7486 -  2.5875  1328   147  0.81  25.34   0.99     0.93      15019.06|
|  7:  2.5875 -  2.4585  1314   156  0.81  25.47   1.01     0.96      13993.40|
|  8:  2.4585 -  2.3519  1314   147  0.81  25.24   1.02     0.96      12610.69|
|  9:  2.3519 -  2.2617  1298   133  0.83  24.18   1.01     0.95      10446.44|
| 10:  2.2617 -  2.1839  1314   148  0.83  23.56   1.02     0.95       8822.99|
| 11:  2.1839 -  2.1158  1296   144  0.82  24.59   1.03     0.95       8926.77|
| 12:  2.1158 -  2.0555  1295   145  0.82  25.14   1.03     1.00       8652.67|
| 13:  2.0555 -  2.0015  1178   128  0.81  25.69   1.02     0.95       7022.67|
| 14:  2.0015 -  1.9528   486    56  0.86  20.66   1.01     0.94       5213.56|
|alpha:            min =        0.93 max =            1.05 mean =         0.97|
|beta:             min =     5213.56 max =        22101.50 mean =     13292.73|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.91 mean =        22.09|
|phase err.(test): min =        0.00 max =           89.76 mean =        20.94|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1638   r_free= 0.2234   ksol= 0.32   Bsol= 51.06   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.89,-0.62,1.52,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.485256                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.91 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1638   r_free= 0.2234   ksol= 0.32   Bsol= 51.06   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.89,-0.62,1.52,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.485256                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9064 -  4.6614 0.99   1426  156 0.1135 0.1477      5.5211       5.705|
|  2:  4.6614 -  3.7188 0.99   1374  155 0.1178 0.1697      5.7108      6.0089|
|  3:  3.7188 -  3.2543 0.99   1346  149 0.1563 0.1988      5.8242      6.1214|
|  4:  3.2543 -  2.9593 0.99   1327  150 0.1873 0.2387      5.8073      5.9586|
|  5:  2.9593 -  2.7486 0.99   1334  145 0.1940 0.2378      5.6776      5.8658|
|  6:  2.7486 -  2.5875 0.99   1328  147 0.1824 0.2975      5.5521      5.7904|
|  7:  2.5875 -  2.4585 0.99   1314  156 0.1849 0.2404      5.5061      5.6583|
|  8:  2.4585 -  2.3519 0.98   1314  147 0.1854 0.2516      5.4661       5.689|
|  9:  2.3519 -  2.2617 0.98   1298  133 0.1811 0.2518      5.3766      5.6183|
| 10:  2.2617 -  2.1839 1.00   1314  148 0.1675 0.2529      5.2889      5.5113|
| 11:  2.1839 -  2.1158 0.98   1296  144 0.1706 0.2556      5.2713      5.6036|
| 12:  2.1158 -  2.0555 0.98   1295  145 0.1757 0.2454      5.2356      5.5323|
| 13:  2.0555 -  2.0015 0.90   1178  128 0.1798 0.2375      5.1517      5.2757|
| 14:  2.0015 -  1.9528 0.37    486   56 0.1720 0.2466      5.0751      5.3004|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9064 -  4.6614  1426   156  0.92  11.89   0.97     0.96      10405.34|
|  2:  4.6614 -  3.7188  1374   155  0.92  12.45   1.03     1.02      15822.56|
|  3:  3.7188 -  3.2543  1346   149  0.87  18.63   1.06     1.04      22021.18|
|  4:  3.2543 -  2.9593  1327   150  0.84  21.98   1.03     0.98      21549.25|
|  5:  2.9593 -  2.7486  1334   145  0.82  24.69   1.01     0.96      18385.27|
|  6:  2.7486 -  2.5875  1328   147  0.81  25.39   0.98     0.92      15075.45|
|  7:  2.5875 -  2.4585  1314   156  0.81  25.53   1.00     0.95      14051.41|
|  8:  2.4585 -  2.3519  1314   147  0.81  25.24   1.01     0.95      12618.16|
|  9:  2.3519 -  2.2617  1298   133  0.82  24.19   1.00     0.94      10464.91|
| 10:  2.2617 -  2.1839  1314   148  0.83  23.55   1.01     0.94       8822.42|
| 11:  2.1839 -  2.1158  1296   144  0.82  24.60   1.02     0.94       8941.31|
| 12:  2.1158 -  2.0555  1295   145  0.82  25.13   1.02     0.99       8651.68|
| 13:  2.0555 -  2.0015  1178   128  0.81  25.65   1.00     0.93       7004.85|
| 14:  2.0015 -  1.9528   486    56  0.87  20.53   0.99     0.93       5167.24|
|alpha:            min =        0.92 max =            1.04 mean =         0.96|
|beta:             min =     5167.24 max =        22021.18 mean =     13223.79|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.94 mean =        22.04|
|phase err.(test): min =        0.00 max =           89.98 mean =        20.87|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.513)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.37    85.11   16.44    None  None   None       |
|    all(noH): 2823   0      0.37    85.11   16.44    None  None   None       |
|    Sol.    : 438    0      3.84    78.76   41.78    None  None   None       |
|    Mac.    : 2385   0      0.37    85.11   11.79    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:     0.375 -   8.849: 1109   |   5:    42.744 -  51.218:  113        |
|      1:     8.849 -  17.322:  954   |   6:    51.218 -  59.692:   87        |
|      2:    17.322 -  25.796:  232   |   7:    59.692 -  68.166:   57        |
|      3:    25.796 -  34.270:  149   |   8:    68.166 -  76.639:   13        |
|      4:    34.270 -  42.744:  103   |   9:    76.639 -  85.113:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 377         
Filter by distance & map next to the model:
   mapped sites are within: 0.557 - 5.666
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 373 from: 377
   mapped sites are within: 0.718 - 5.666

peak=    7.062 closest distance to " N   ARG A 275 " =    0.953
peak=    6.698 closest distance to " O   HOH Z 130 " =    2.001
peak=    6.605 closest distance to " CB  VAL A 230 " =    1.453
peak=    6.605 closest distance to " O   HOH Z 268 " =    1.326
peak=    6.352 closest distance to " CB  VAL A 296 " =    1.454
peak=    6.140 closest distance to " O   VAL A  72 " =    1.158
peak=    6.036 closest distance to " O  BHOH Z  74 " =    1.127
peak=    6.035 closest distance to " O   HOH Z 227 " =    2.078
peak=    6.026 closest distance to " CG  LEU A   5 " =    1.579
peak=    5.911 closest distance to " CG  ASP A  27 " =    1.157
peak=    5.671 closest distance to " CG  ARG A 138 " =    1.167
peak=    5.375 closest distance to " O   HOH Z   8 " =    1.032
peak=    5.362 closest distance to " O   HOH Z 103 " =    1.171
peak=    5.347 closest distance to " O   HOH Z 105 " =    1.477
peak=    5.310 closest distance to " O   HOH Z 390 " =    1.150
peak=    5.281 closest distance to " O   HOH Z 245 " =    1.169
peak=    5.272 closest distance to " NZ  LYS A 289 " =    1.451
peak=    5.247 closest distance to " O   HOH Z 350 " =    1.990
peak=    5.232 closest distance to " O   HOH Z 422 " =    1.583
peak=    5.201 closest distance to " O   HOH Z  63 " =    1.836
peak=    5.167 closest distance to " O   HOH Z 425 " =    1.993
peak=    5.158 closest distance to " O   HOH Z  21 " =    1.408
peak=    5.133 closest distance to " C   HIS A 115 " =    0.982
peak=    5.129 closest distance to " CB  ARG A 275 " =    1.358
peak=    5.111 closest distance to " CD1AILE A 234 " =    0.947
peak=    5.095 closest distance to " O   HOH Z  77 " =    1.307
peak=    5.055 closest distance to " NH1 ARG A 138 " =    1.055
peak=    5.026 closest distance to " O   ARG A 275 " =    0.842
peak=    5.009 closest distance to " O   HOH Z 255 " =    1.214
peak=    4.996 closest distance to " O   HOH Z 124 " =    1.725
peak=    4.967 closest distance to " O   HOH Z 402 " =    2.027
peak=    4.936 closest distance to " O   HOH Z 385 " =    2.057
peak=    4.933 closest distance to " O   HOH Z 330 " =    1.424
peak=    4.929 closest distance to " O   HOH Z 428 " =    1.454
peak=    4.913 closest distance to " O   PRO A 198 " =    1.500
peak=    4.865 closest distance to " N   SER A  26 " =    1.150
peak=    4.856 closest distance to " O   HOH Z 246 " =    1.426
peak=    4.838 closest distance to " O   HOH Z 287 " =    1.886
peak=    4.834 closest distance to " OD2 ASP A  27 " =    0.887
peak=    4.817 closest distance to " O   HOH Z 139 " =    1.500
peak=    4.779 closest distance to " O   HOH Z 404 " =    1.396
peak=    4.739 closest distance to " O   HOH Z  46 " =    1.586
peak=    4.677 closest distance to " CB  VAL A 230 " =    1.288
peak=    4.662 closest distance to " CD1 LEU A   5 " =    1.203
peak=    4.660 closest distance to " O   HOH Z 177 " =    1.405
peak=    4.659 closest distance to " O   HOH Z 276 " =    1.766
peak=    4.599 closest distance to " C   GLN A  73 " =    1.075
peak=    4.590 closest distance to " NH2 ARG A 269 " =    0.809
peak=    4.582 closest distance to " O   HOH Z 366 " =    2.575
peak=    4.575 closest distance to " O   HOH Z  83 " =    1.188
peak=    4.544 closest distance to " O   HOH Z  24 " =    1.666
peak=    4.538 closest distance to " N   GLU A 277 " =    0.891
peak=    4.523 closest distance to " O   HOH Z  18 " =    2.263
peak=    4.463 closest distance to " CG  GLN A  73 " =    1.226
peak=    4.453 closest distance to " O   HOH Z 415 " =    1.229
peak=    4.444 closest distance to " CE2 PHE A  16 " =    1.005
peak=    4.435 closest distance to " O   HOH Z  69 " =    1.998
peak=    4.429 closest distance to " O   HOH Z 359 " =    1.646
peak=    4.427 closest distance to " O   HOH Z 258 " =    1.604
peak=    4.416 closest distance to " O   HOH Z 113 " =    2.252
peak=    4.339 closest distance to " CE1 PHE A  38 " =    0.831
peak=    4.331 closest distance to " O   HOH Z 188 " =    1.740
peak=    4.331 closest distance to " C   ASN A 301 " =    1.084
peak=    4.327 closest distance to " ND2BASN A 224 " =    0.957
peak=    4.308 closest distance to " N   ARG A 156 " =    1.269
peak=    4.299 closest distance to " O   HOH Z 287 " =    1.610
peak=    4.294 closest distance to " O   HOH Z 416 " =    1.510
peak=    4.281 closest distance to " O   HOH Z 427 " =    2.008
peak=    4.273 closest distance to " CG2 ILE A 234 " =    0.942
peak=    4.263 closest distance to " O   HOH Z 158 " =    2.517
peak=    4.236 closest distance to " OD1 ASN A  45 " =    1.275
peak=    4.222 closest distance to " CG  PRO A 243 " =    1.237
peak=    4.218 closest distance to " NE2 GLN A  11 " =    1.275
peak=    4.163 closest distance to " OD1 ASP A 286 " =    1.194
peak=    4.158 closest distance to " NE1 TRP A 266 " =    1.833
peak=    4.138 closest distance to " O   HOH Z 232 " =    2.155
peak=    4.127 closest distance to " O   HOH Z 400 " =    0.967
peak=    4.121 closest distance to " N   GLU A 277 " =    1.071
peak=    4.115 closest distance to " O   HOH Z 142 " =    1.834
peak=    4.114 closest distance to " OD2 ASP A  50 " =    0.980
peak=    4.108 closest distance to " O   HOH Z   9 " =    2.143
peak=    4.098 closest distance to " O   HOH Z  28 " =    1.655
peak=    4.094 closest distance to " CB  SER A  62 " =    1.438
peak=    4.093 closest distance to " N   VAL A  72 " =    0.789
peak=    4.084 closest distance to " O   HOH Z 109 " =    2.784
peak=    4.081 closest distance to " CZ  PHE A  16 " =    1.070
peak=    4.067 closest distance to " CB  SER A 276 " =    1.276
peak=    4.059 closest distance to " O   HOH Z  65 " =    2.155
peak=    4.046 closest distance to " O   HOH Z 352 " =    1.734
peak=    4.037 closest distance to " O   HOH Z 130 " =    2.036
peak=    4.034 closest distance to " O   HOH Z  28 " =    2.195
peak=    4.019 closest distance to " OD2 ASP A 253 " =    1.019
peak=    4.000 closest distance to " CG2 ILE A 120 " =    1.226
peak=    3.995 closest distance to " O   HOH Z 293 " =    1.492
peak=    3.977 closest distance to " O   HOH Z 153 " =    3.400
peak=    3.966 closest distance to " CE3 TRP A 150 " =    1.247
peak=    3.963 closest distance to " O   HOH Z  59 " =    2.156
peak=    3.961 closest distance to " O   HOH Z 360 " =    1.252
peak=    3.952 closest distance to " O   HOH Z 358 " =    1.436
peak=    3.947 closest distance to " O   HOH Z 427 " =    1.126
peak=    3.944 closest distance to " O   HOH Z 199 " =    1.358
peak=    3.942 closest distance to " CZ  PHE A  16 " =    0.792
peak=    3.928 closest distance to " CE3 TRP A 274 " =    1.327
peak=    3.925 closest distance to " O   HOH Z 112 " =    1.368
peak=    3.924 closest distance to " N   ASP A 162 " =    1.015
peak=    3.914 closest distance to " O   HOH Z 278 " =    1.316
peak=    3.906 closest distance to " OG BSER A  12 " =    0.973
peak=    3.900 closest distance to " CG2AVAL A  72 " =    1.041
peak=    3.897 closest distance to " CD2 LEU A 228 " =    1.300
peak=    3.894 closest distance to " O   HOH Z 128 " =    1.746
peak=    3.880 closest distance to " O   HOH Z 147 " =    1.684
peak=    3.877 closest distance to " O   HOH Z  66 " =    1.355
peak=    3.872 closest distance to " OG ASER A 258 " =    2.848
peak=    3.872 closest distance to " O   THR A  82 " =    0.940
peak=    3.867 closest distance to " OG1 THR A 279 " =    1.252
peak=    3.866 closest distance to " O   HOH Z 406 " =    1.846
peak=    3.856 closest distance to " CB  ASN A 110 " =    1.062
peak=    3.855 closest distance to " CB  ASP A  27 " =    0.905
peak=    3.852 closest distance to " O   HOH Z   7 " =    2.526
peak=    3.852 closest distance to " CB  ALA A 114 " =    1.045
peak=    3.843 closest distance to " CG  PRO A 280 " =    1.087
peak=    3.843 closest distance to " O   HOH Z 244 " =    1.632
peak=    3.840 closest distance to " CB  SER A 216 " =    1.080
peak=    3.839 closest distance to " O   HOH Z 426 " =    1.104
peak=    3.829 closest distance to " O   HOH Z 308 " =    1.463
peak=    3.816 closest distance to " O   HOH Z  39 " =    1.985
peak=    3.810 closest distance to " O   HOH Z  54 " =    1.471
peak=    3.809 closest distance to " O   HOH Z 236 " =    1.539
peak=    3.803 closest distance to " O   GLN A  55 " =    0.796
peak=    3.801 closest distance to " NE1 TRP A 274 " =    1.224
peak=    3.773 closest distance to " CA  CYS A 201 " =    1.001
peak=    3.769 closest distance to " NH2AARG A 190 " =    1.945
peak=    3.761 closest distance to " N   TYR A  15 " =    1.102
peak=    3.759 closest distance to " CB  LEU A  83 " =    0.721
peak=    3.748 closest distance to " O   HOH Z 399 " =    1.144
peak=    3.744 closest distance to " NE2 GLN A  73 " =    1.572
peak=    3.738 closest distance to " O   HOH Z 225 " =    2.027
peak=    3.730 closest distance to " O   HOH Z 193 " =    1.915
peak=    3.726 closest distance to " O   HOH Z 123 " =    1.634
peak=    3.724 closest distance to " OE1 GLU A  44 " =    1.035
peak=    3.717 closest distance to " CB  LEU A 300 " =    1.054
peak=    3.717 closest distance to " OG  SER A  32 " =    1.075
peak=    3.715 closest distance to " O   HOH Z 263 " =    1.298
peak=    3.714 closest distance to " CA  ILE A 234 " =    1.252
peak=    3.706 closest distance to " O   HOH Z 238 " =    1.371
peak=    3.704 closest distance to " NE2 GLN A 205 " =    1.160
peak=    3.703 closest distance to " N   ALA A   1 " =    1.647
peak=    3.703 closest distance to " O   HOH Z 353 " =    1.971
peak=    3.698 closest distance to " O   HOH Z 214 " =    1.170
peak=    3.697 closest distance to " NZ  LYS A 117 " =    3.178
peak=    3.693 closest distance to " O   HOH Z 194 " =    2.558
peak=    3.686 closest distance to " CB  ALA A 233 " =    1.034
peak=    3.684 closest distance to " CB  ASN A 215 " =    1.204
peak=    3.682 closest distance to " OD1 ASP A  65 " =    1.022
peak=    3.680 closest distance to " CD2 LEU A 297 " =    0.965
peak=    3.663 closest distance to " CB  ARG A 138 " =    0.905
peak=    3.653 closest distance to " O   HOH Z 143 " =    1.695
peak=    3.636 closest distance to " OE2 GLU A  53 " =    0.718
peak=    3.624 closest distance to " OG BSER A 164 " =    2.506
peak=    3.621 closest distance to " NE2 GLN A 103 " =    1.050
peak=    3.618 closest distance to " CB  LYS A 290 " =    0.959
peak=    3.616 closest distance to " CB  SER A   3 " =    1.319
peak=    3.611 closest distance to " CB  TRP A 266 " =    0.972
peak=    3.608 closest distance to " CG2 THR A 294 " =    1.101
peak=    3.603 closest distance to " O   HOH Z  53 " =    2.244
peak=    3.603 closest distance to " O   SER A 271 " =    1.136
peak=    3.601 closest distance to " O   HOH Z 298 " =    1.796
peak=    3.599 closest distance to " CA  GLY A 136 " =    1.011
peak=    3.598 closest distance to " CG2BVAL A  72 " =    1.453
peak=    3.594 closest distance to " CZ3 TRP A  70 " =    1.875
peak=    3.593 closest distance to " O   HOH Z  91 " =    2.288
peak=    3.593 closest distance to " O   HOH Z 409 " =    2.070
peak=    3.579 closest distance to " O   HOH Z 118 " =    2.481
peak=    3.578 closest distance to " O   HOH Z 180 " =    2.282
peak=    3.577 closest distance to " N   GLN A  73 " =    1.146
peak=    3.577 closest distance to " CB  ALA A  10 " =    1.082
peak=    3.576 closest distance to " O   HOH Z  76 " =    1.653
peak=    3.576 closest distance to " CB  ASN A  39 " =    0.815
peak=    3.573 closest distance to " N   LEU A  25 " =    0.781
peak=    3.569 closest distance to " O   SER A 273 " =    0.840
peak=    3.568 closest distance to " NH2BARG A 145 " =    1.890
peak=    3.566 closest distance to " O   HOH Z 223 " =    1.291
peak=    3.565 closest distance to " O   HOH Z 424 " =    2.263
peak=    3.562 closest distance to " O   HOH Z 356 " =    1.836
peak=    3.552 closest distance to " CB  SER A 210 " =    1.029
peak=    3.546 closest distance to " O   HOH Z 422 " =    2.096
peak=    3.545 closest distance to " CB  GLU A 152 " =    1.233
peak=    3.535 closest distance to " O   HOH Z 434 " =    1.464
peak=    3.533 closest distance to " O   HOH Z 431 " =    1.584
peak=    3.531 closest distance to " O   HOH Z 287 " =    2.345
peak=    3.530 closest distance to " O   HOH Z 411 " =    3.000
peak=    3.529 closest distance to " CZ3 TRP A 266 " =    1.199
peak=    3.527 closest distance to " N   GLY A 203 " =    2.069
peak=    3.525 closest distance to " N   SER A  63 " =    0.889
peak=    3.523 closest distance to " O   HOH Z 342 " =    1.127
peak=    3.520 closest distance to " CE AMET A  47 " =    1.324
peak=    3.517 closest distance to " CB  ALA A 248 " =    1.452
peak=    3.507 closest distance to " CB  SER A  63 " =    1.306
peak=    3.505 closest distance to " O   HOH Z 410 " =    1.226
peak=    3.505 closest distance to " O   HOH Z 344 " =    1.340
peak=    3.504 closest distance to " O   TYR A 116 " =    0.807
peak=    3.503 closest distance to " CG2 THR A 246 " =    1.014
peak=    3.502 closest distance to " CZ AARG A 102 " =    2.152
peak=    3.495 closest distance to " CE1 TYR A  15 " =    1.410
peak=    3.492 closest distance to " OD1 ASP A 272 " =    0.774
peak=    3.492 closest distance to " O   HOH Z 368 " =    1.241
peak=    3.489 closest distance to " O   HOH Z 343 " =    1.742
peak=    3.488 closest distance to " O   HOH Z 394 " =    1.591
peak=    3.484 closest distance to " C   ARG A  66 " =    0.912
peak=    3.481 closest distance to " O   HOH Z 419 " =    2.041
peak=    3.477 closest distance to " O   LEU A 300 " =    0.959
peak=    3.476 closest distance to " O   HOH Z 279 " =    2.627
peak=    3.463 closest distance to " CD  GLN A 240 " =    1.441
peak=    3.463 closest distance to " O   HOH Z  92 " =    1.497
peak=    3.455 closest distance to " CZ  PHE A 218 " =    1.176
peak=    3.453 closest distance to " O   HOH Z 240 " =    1.822
peak=    3.452 closest distance to " O   HOH Z 303 " =    1.977
peak=    3.444 closest distance to " O   HOH Z  47 " =    1.680
peak=    3.443 closest distance to " CE  LYS A 119 " =    1.291
peak=    3.442 closest distance to " O   HOH Z 424 " =    1.473
peak=    3.438 closest distance to " CA  TRP A 150 " =    0.866
peak=    3.436 closest distance to " O   HOH Z 188 " =    3.042
peak=    3.435 closest distance to " O   HOH Z 403 " =    1.579
peak=    3.435 closest distance to " N   TYR A  30 " =    1.110
peak=    3.434 closest distance to " CG  HIS A 115 " =    1.040
peak=    3.434 closest distance to " OD1 ASN A  69 " =    1.091
peak=    3.433 closest distance to " O   HOH Z 414 " =    1.728
peak=    3.433 closest distance to " CA  ARG A 159 " =    1.366
peak=    3.429 closest distance to " O   HOH Z  80 " =    1.549
peak=    3.429 closest distance to " O   HOH Z 433 " =    1.266
peak=    3.427 closest distance to " O   TRP A 123 " =    1.467
peak=    3.427 closest distance to " ND1 HIS A  81 " =    1.455
peak=    3.425 closest distance to " O   HOH Z 101 " =    0.849
peak=    3.415 closest distance to " CD2 LEU A 101 " =    1.197
peak=    3.413 closest distance to " CB  GLN A 223 " =    1.718
peak=    3.411 closest distance to " ND1 HIS A  81 " =    0.858
peak=    3.411 closest distance to " O   HOH Z 201 " =    1.759
peak=    3.406 closest distance to " NE2 GLN A  73 " =    2.214
peak=    3.403 closest distance to " CA  ASN A 209 " =    1.425
peak=    3.399 closest distance to " O   HOH Z 381 " =    1.244
peak=    3.398 closest distance to " O   HOH Z 362 " =    1.994
peak=    3.397 closest distance to " CA  GLY A  57 " =    1.312
peak=    3.396 closest distance to " CG2 ILE A  49 " =    1.376
peak=    3.390 closest distance to " O   HOH Z 371 " =    2.270
peak=    3.389 closest distance to " O   HOH Z  88 " =    3.325
peak=    3.387 closest distance to " O   HOH Z 219 " =    1.774
peak=    3.385 closest distance to " ND2 ASN A 249 " =    0.768
peak=    3.385 closest distance to " CB  GLU A 277 " =    1.081
peak=    3.376 closest distance to " N   GLN A 122 " =    0.864
peak=    3.373 closest distance to " O   HOH Z  89 " =    1.917
peak=    3.373 closest distance to " O   HOH Z  95 " =    1.543
peak=    3.362 closest distance to " CG  GLN A  89 " =    1.681
peak=    3.359 closest distance to " N   PHE A 130 " =    1.483
peak=    3.358 closest distance to " O   HOH Z  43 " =    1.444
peak=    3.358 closest distance to " CD2 LEU A 167 " =    1.244
peak=    3.357 closest distance to " CG  LEU A   5 " =    1.209
peak=    3.356 closest distance to " CA  ARG A  36 " =    0.980
peak=    3.353 closest distance to " CG  LYS A 193 " =    1.747
peak=    3.353 closest distance to " CD  GLN A  77 " =    1.324
peak=    3.350 closest distance to " O   HOH Z 374 " =    1.628
peak=    3.350 closest distance to " O   HOH Z  67 " =    1.376
peak=    3.349 closest distance to " O   GLU A   2 " =    1.075
peak=    3.348 closest distance to " CG1 VAL A 265 " =    0.952
peak=    3.346 closest distance to " N   ASN A  74 " =    0.808
peak=    3.345 closest distance to " O   HOH Z 223 " =    1.360
peak=    3.345 closest distance to " CB  TRP A 150 " =    1.100
peak=    3.337 closest distance to " O   HOH Z 132 " =    1.203
peak=    3.336 closest distance to " CD  LYS A 119 " =    2.131
peak=    3.334 closest distance to " O   HOH Z 407 " =    1.414
peak=    3.333 closest distance to " O   HOH Z 110 " =    1.665
peak=    3.323 closest distance to " CD BARG A 275 " =    1.640
peak=    3.321 closest distance to " CB  LYS A 117 " =    1.293
peak=    3.320 closest distance to " NZ  LYS A 119 " =    2.421
peak=    3.313 closest distance to " O   HOH Z 433 " =    2.397
peak=    3.311 closest distance to " CG  GLN A  58 " =    1.291
peak=    3.309 closest distance to " CA  ALA A  51 " =    1.041
peak=    3.307 closest distance to " O   HOH Z 222 " =    1.772
peak=    3.305 closest distance to " NH1AARG A 102 " =    0.869
peak=    3.304 closest distance to " NE2 GLN A  58 " =    5.666
peak=    3.299 closest distance to " O   HOH Z 181 " =    2.101
peak=    3.291 closest distance to " CG  GLN A 205 " =    1.133
peak=    3.291 closest distance to " NH2 ARG A  36 " =    2.124
peak=    3.291 closest distance to " O   HOH Z 125 " =    1.622
peak=    3.291 closest distance to " CD2 LEU A 237 " =    0.950
peak=    3.289 closest distance to " CZ3 TRP A  70 " =    1.310
peak=    3.287 closest distance to " CB  ALA A 227 " =    1.090
peak=    3.285 closest distance to " O   HOH Z 227 " =    2.144
peak=    3.284 closest distance to " CG  ARG A 156 " =    1.027
peak=    3.282 closest distance to " O   HOH Z  41 " =    2.352
peak=    3.274 closest distance to " CB  PRO A  54 " =    1.133
peak=    3.271 closest distance to " O   HOH Z   3 " =    1.836
peak=    3.266 closest distance to " C   GLN A  55 " =    0.791
peak=    3.266 closest distance to " CB  ARG A  79 " =    0.936
peak=    3.259 closest distance to " CG  LEU A 281 " =    1.038
peak=    3.255 closest distance to " O   HOH Z 249 " =    1.435
peak=    3.252 closest distance to " O   HOH Z 320 " =    1.012
peak=    3.251 closest distance to " CA  ARG A 195 " =    1.310
peak=    3.250 closest distance to " O   HOH Z 361 " =    2.485
peak=    3.249 closest distance to " O   HOH Z 430 " =    1.434
peak=    3.246 closest distance to " O   HOH Z 120 " =    1.101
peak=    3.244 closest distance to " O   HOH Z 343 " =    2.987
peak=    3.235 closest distance to " CG1 ILE A  20 " =    1.106
peak=    3.230 closest distance to " O   HOH Z 220 " =    1.746
peak=    3.230 closest distance to " CB  TYR A  30 " =    1.463
peak=    3.230 closest distance to " CB  ILE A 109 " =    2.015
peak=    3.229 closest distance to " O   HOH Z 283 " =    5.089
peak=    3.228 closest distance to " N   CYS A 260 " =    1.057
peak=    3.226 closest distance to " O   HOH Z 130 " =    1.779
peak=    3.226 closest distance to " NZ BLYS A 290 " =    1.057
peak=    3.225 closest distance to " CE1 TYR A  68 " =    1.322
peak=    3.217 closest distance to " O   HOH Z 272 " =    1.851
peak=    3.215 closest distance to " CA  GLY A  80 " =    0.747
peak=    3.213 closest distance to " NE AARG A 275 " =    1.862
peak=    3.212 closest distance to " CG2 ILE A 151 " =    0.771
peak=    3.212 closest distance to " CG  LYS A 119 " =    0.939
peak=    3.208 closest distance to " OG  SER A  22 " =    1.297
peak=    3.203 closest distance to " CG2 THR A  82 " =    1.112
peak=    3.201 closest distance to " CG2 THR A 235 " =    0.884
peak=    3.201 closest distance to " CB  ASN A 142 " =    1.078
peak=    3.196 closest distance to " CB  ALA A 131 " =    1.428
peak=    3.196 closest distance to " CB  MET A  40 " =    0.839
peak=    3.193 closest distance to " CA  PRO A 280 " =    1.141
peak=    3.191 closest distance to " N   GLU A   2 " =    1.369
peak=    3.190 closest distance to " O   HOH Z 137 " =    1.453
peak=    3.186 closest distance to " CA  ASN A 284 " =    0.933
peak=    3.184 closest distance to " O   LYS A 289 " =    2.390
peak=    3.179 closest distance to " CB  MET A  47 " =    0.937
peak=    3.176 closest distance to " CG  LEU A 101 " =    0.915
peak=    3.173 closest distance to " OE1 GLN A  58 " =    3.431
peak=    3.172 closest distance to " O   HOH Z   7 " =    2.610
peak=    3.172 closest distance to " O   HOH Z 164 " =    1.568
peak=    3.169 closest distance to " CG  PRO A  54 " =    1.533
peak=    3.169 closest distance to " O   ILE A  20 " =    1.522
peak=    3.169 closest distance to " O   HOH Z 119 " =    1.605
peak=    3.169 closest distance to " CE AMET A  47 " =    1.786
peak=    3.165 closest distance to " O   HOH Z 117 " =    2.051
peak=    3.164 closest distance to " CD  ARG A 138 " =    0.842
peak=    3.158 closest distance to " N   GLN A 278 " =    0.944
peak=    3.158 closest distance to " O   HOH Z 319 " =    1.913
peak=    3.157 closest distance to " CA  ALA A 299 " =    1.665
peak=    3.156 closest distance to " N   GLN A  11 " =    1.185
peak=    3.151 closest distance to " O   HOH Z  20 " =    1.664
peak=    3.151 closest distance to " O   VAL A 250 " =    1.005
peak=    3.147 closest distance to " CB  PHE A 204 " =    0.841
peak=    3.144 closest distance to " OG  SER A 276 " =    1.042
peak=    3.138 closest distance to " O   HOH Z 329 " =    4.133
peak=    3.138 closest distance to " OD2 ASP A  50 " =    1.994
peak=    3.137 closest distance to " O   HOH Z 405 " =    2.131
peak=    3.132 closest distance to " O   HOH Z 378 " =    1.337
peak=    3.130 closest distance to " CG2 VAL A 202 " =    1.369
peak=    3.125 closest distance to " O   HOH Z 389 " =    2.831
peak=    3.120 closest distance to " O   HOH Z 265 " =    1.617
peak=    3.115 closest distance to " CB  VAL A 265 " =    1.295
peak=    3.114 closest distance to " CB  ALA A 242 " =    1.744
peak=    3.112 closest distance to " O   HOH Z 104 " =    1.970
peak=    3.109 closest distance to " C   LEU A  25 " =    1.133
peak=    3.104 closest distance to " CG1 ILE A 120 " =    2.046
peak=    3.101 closest distance to " O   PHE A  59 " =    0.810
peak=    3.098 closest distance to " OD2 ASP A 286 " =    1.817
peak=    3.098 closest distance to " O   HOH Z 303 " =    1.305
peak=    3.097 closest distance to " CA  ASP A 162 " =    0.742
peak=    3.097 closest distance to " CZ AARG A 190 " =    2.186
peak=    3.096 closest distance to " O   HOH Z   2 " =    2.040
peak=    3.096 closest distance to " O   HOH Z  61 " =    1.743
peak=    3.095 closest distance to " OG  SER A  62 " =    2.876
peak=    3.083 closest distance to " O   HOH Z 361 " =    1.506
peak=    3.075 closest distance to " CG2 VAL A 232 " =    1.785
peak=    3.074 closest distance to " ND2 ASN A 249 " =    1.832
peak=    3.060 closest distance to " N   ALA A 165 " =    1.433
peak=    3.047 closest distance to " O   HOH Z  52 " =    1.438
peak=    3.043 closest distance to " CG  GLU A  37 " =    1.321
peak=    3.043 closest distance to " O   HOH Z  63 " =    1.807
peak=    3.028 closest distance to " O   HOH Z 371 " =    2.917

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 228         
Filter by distance & map next to the model:
   mapped sites are within: 0.634 - 5.907
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 219 from: 228
   mapped sites are within: 0.713 - 5.907

peak=   -5.419 closest distance to " C   SER A 276 " =    1.332
peak=   -4.874 closest distance to " CD  ARG A 138 " =    1.306
peak=   -4.611 closest distance to " O   PRO A 198 " =    1.092
peak=   -4.525 closest distance to " CA  GLN A  55 " =    1.107
peak=   -4.445 closest distance to " O   ALA A  10 " =    1.264
peak=   -4.404 closest distance to " O   HOH Z  69 " =    1.321
peak=   -4.367 closest distance to " CA  GLY A  35 " =    1.967
peak=   -4.295 closest distance to " OG  SER A  97 " =    2.061
peak=   -4.273 closest distance to " OE1 GLU A 277 " =    2.100
peak=   -4.207 closest distance to " CG2 VAL A 230 " =    0.725
peak=   -4.173 closest distance to " O   ALA A  51 " =    1.295
peak=   -4.128 closest distance to " N   ARG A 275 " =    0.734
peak=   -4.091 closest distance to " CG  GLN A  88 " =    1.085
peak=   -4.077 closest distance to " OD2 ASP A 253 " =    0.783
peak=   -4.052 closest distance to " C   LEU A  25 " =    1.067
peak=   -4.050 closest distance to " CG  ASP A  27 " =    1.165
peak=   -4.041 closest distance to " O   HOH Z 268 " =    1.160
peak=   -3.971 closest distance to " CG2 THR A 178 " =    2.413
peak=   -3.965 closest distance to " O   THR A 178 " =    0.971
peak=   -3.937 closest distance to " CB  ASP A 132 " =    2.752
peak=   -3.872 closest distance to " O   HOH Z 131 " =    4.003
peak=   -3.851 closest distance to " CB  ASN A 285 " =    1.870
peak=   -3.827 closest distance to " OD2 ASP A 272 " =    1.244
peak=   -3.815 closest distance to " C   GLU A   2 " =    2.027
peak=   -3.780 closest distance to " O   HOH Z 128 " =    2.682
peak=   -3.773 closest distance to " CG  GLN A  73 " =    1.243
peak=   -3.769 closest distance to " NH2BARG A 102 " =    0.824
peak=   -3.752 closest distance to " CA  THR A  29 " =    1.109
peak=   -3.748 closest distance to " C   ASP A 124 " =    1.152
peak=   -3.742 closest distance to " NE2 GLN A 223 " =    1.465
peak=   -3.738 closest distance to " CD1 TYR A 247 " =    2.456
peak=   -3.736 closest distance to " CG1 VAL A 125 " =    2.191
peak=   -3.734 closest distance to " O   HOH Z 359 " =    3.149
peak=   -3.734 closest distance to " O   SER A  22 " =    2.548
peak=   -3.724 closest distance to " O   HOH Z 235 " =    1.309
peak=   -3.682 closest distance to " CE2 TYR A  30 " =    2.752
peak=   -3.670 closest distance to " O   HOH Z 100 " =    0.745
peak=   -3.667 closest distance to " N   GLN A  11 " =    0.888
peak=   -3.656 closest distance to " CD1 ILE A  33 " =    2.173
peak=   -3.652 closest distance to " CB  TYR A  68 " =    1.014
peak=   -3.652 closest distance to " CB  ALA A 248 " =    2.053
peak=   -3.649 closest distance to " OG  SER A 245 " =    1.885
peak=   -3.646 closest distance to " O   HOH Z 174 " =    2.272
peak=   -3.639 closest distance to " O   HOH Z 183 " =    2.136
peak=   -3.634 closest distance to " O   HOH Z 117 " =    1.700
peak=   -3.613 closest distance to " C   PHE A  59 " =    0.801
peak=   -3.609 closest distance to " CD2 TYR A 293 " =    1.791
peak=   -3.597 closest distance to " O   HOH Z  66 " =    1.037
peak=   -3.594 closest distance to " CD1 PHE A  59 " =    1.202
peak=   -3.590 closest distance to " O   HOH Z 385 " =    1.557
peak=   -3.582 closest distance to " O   GLY A 136 " =    1.486
peak=   -3.581 closest distance to " O   HOH Z 415 " =    0.866
peak=   -3.576 closest distance to " O   HOH Z 429 " =    1.744
peak=   -3.574 closest distance to " CE  LYS A 289 " =    0.966
peak=   -3.555 closest distance to " O   HOH Z 411 " =    4.855
peak=   -3.541 closest distance to " CG2 ILE A  20 " =    2.760
peak=   -3.531 closest distance to " O   ASN A 285 " =    1.628
peak=   -3.520 closest distance to " N   ALA A   1 " =    1.096
peak=   -3.517 closest distance to " CD1 TRP A 274 " =    1.037
peak=   -3.512 closest distance to " CB  VAL A 230 " =    0.871
peak=   -3.507 closest distance to " O   SER A 135 " =    1.598
peak=   -3.503 closest distance to " CG  PRO A 243 " =    1.840
peak=   -3.500 closest distance to " O   HOH Z 216 " =    1.513
peak=   -3.500 closest distance to " O   HOH Z 150 " =    0.878
peak=   -3.495 closest distance to " OG1 THR A 157 " =    1.389
peak=   -3.491 closest distance to " O   HOH Z 435 " =    2.582
peak=   -3.485 closest distance to " CZ3 TRP A 123 " =    1.815
peak=   -3.485 closest distance to " CG  MET A 105 " =    0.873
peak=   -3.479 closest distance to " O   SER A 245 " =    1.393
peak=   -3.475 closest distance to " OD1 ASN A 249 " =    1.567
peak=   -3.474 closest distance to " O   SER A 271 " =    1.479
peak=   -3.473 closest distance to " OG  SER A  87 " =    2.085
peak=   -3.463 closest distance to " C   ASP A  65 " =    0.946
peak=   -3.461 closest distance to " O   LYS A 193 " =    1.249
peak=   -3.460 closest distance to " O   HOH Z 100 " =    0.995
peak=   -3.454 closest distance to " O   HOH Z  20 " =    1.567
peak=   -3.450 closest distance to " O   HOH Z 193 " =    0.898
peak=   -3.450 closest distance to " O   HOH Z  54 " =    1.029
peak=   -3.449 closest distance to " O   HOH Z 300 " =    0.779
peak=   -3.448 closest distance to " CA  GLY A  57 " =    2.320
peak=   -3.440 closest distance to " CG2 ILE A 120 " =    1.438
peak=   -3.437 closest distance to " CB  TRP A 274 " =    2.763
peak=   -3.429 closest distance to " C   HIS A 115 " =    1.140
peak=   -3.429 closest distance to " CA  GLY A 133 " =    2.124
peak=   -3.425 closest distance to " CG  HIS A 108 " =    1.128
peak=   -3.420 closest distance to " O   HOH Z  67 " =    1.307
peak=   -3.415 closest distance to " O   HOH Z 428 " =    2.685
peak=   -3.411 closest distance to " O   HOH Z 298 " =    1.178
peak=   -3.408 closest distance to " O   ARG A 145 " =    0.774
peak=   -3.400 closest distance to " CG1 VAL A 265 " =    2.142
peak=   -3.398 closest distance to " CG  ARG A 259 " =    2.312
peak=   -3.395 closest distance to " O   HOH Z 385 " =    1.275
peak=   -3.395 closest distance to " CB  PHE A 130 " =    1.118
peak=   -3.392 closest distance to " O   HOH Z 258 " =    1.657
peak=   -3.392 closest distance to " O   HOH Z 419 " =    0.907
peak=   -3.386 closest distance to " NE2 GLN A 194 " =    2.127
peak=   -3.378 closest distance to " O   HOH Z 191 " =    5.669
peak=   -3.376 closest distance to " O   HOH Z 387 " =    1.054
peak=   -3.375 closest distance to " OG  SER A 276 " =    0.887
peak=   -3.366 closest distance to " CG  LEU A  83 " =    2.295
peak=   -3.363 closest distance to " OD2 ASP A  27 " =    0.971
peak=   -3.360 closest distance to " CE  LYS A  48 " =    1.065
peak=   -3.352 closest distance to " O   HOH Z  95 " =    1.538
peak=   -3.352 closest distance to " CG  PRO A 163 " =    2.356
peak=   -3.349 closest distance to " CG  TRP A 266 " =    1.556
peak=   -3.345 closest distance to " CB  ALA A 114 " =    2.243
peak=   -3.344 closest distance to " O   HOH Z 165 " =    2.188
peak=   -3.340 closest distance to " O   HOH Z 434 " =    4.178
peak=   -3.338 closest distance to " CG  ASN A 249 " =    1.288
peak=   -3.334 closest distance to " CA  ASP A  27 " =    1.146
peak=   -3.333 closest distance to " OG BSER A 134 " =    1.820
peak=   -3.332 closest distance to " O   SER A  26 " =    0.970
peak=   -3.327 closest distance to " O   HOH Z 189 " =    4.058
peak=   -3.323 closest distance to " O   VAL A  72 " =    0.713
peak=   -3.321 closest distance to " O   HOH Z  24 " =    1.262
peak=   -3.317 closest distance to " CG  GLU A 277 " =    1.219
peak=   -3.315 closest distance to " O   HOH Z 190 " =    0.940
peak=   -3.305 closest distance to " N   GLY A  57 " =    2.176
peak=   -3.305 closest distance to " O   HOH Z 196 " =    2.073
peak=   -3.301 closest distance to " O   HOH Z 244 " =    1.364
peak=   -3.296 closest distance to " O   HOH Z 211 " =    1.066
peak=   -3.295 closest distance to " O   HOH Z 256 " =    1.231
peak=   -3.294 closest distance to " O   HOH Z 276 " =    1.164
peak=   -3.291 closest distance to " O   HOH Z  22 " =    2.835
peak=   -3.287 closest distance to " O   PHE A  61 " =    0.847
peak=   -3.286 closest distance to " O   ILE A 106 " =    2.128
peak=   -3.286 closest distance to " O   HOH Z   1 " =    3.344
peak=   -3.286 closest distance to " CD  GLN A  77 " =    1.168
peak=   -3.286 closest distance to " O   HOH Z 107 " =    1.860
peak=   -3.286 closest distance to " CD  PRO A 213 " =    2.211
peak=   -3.283 closest distance to " O   SER A 273 " =    0.757
peak=   -3.283 closest distance to " O   HOH Z 235 " =    1.045
peak=   -3.281 closest distance to " CD2 HIS A 207 " =    1.348
peak=   -3.275 closest distance to " O   HOH Z 350 " =    2.253
peak=   -3.272 closest distance to " C   GLN A 205 " =    2.089
peak=   -3.264 closest distance to " OD2 ASP A 286 " =    1.699
peak=   -3.260 closest distance to " CD1 TRP A 179 " =    1.143
peak=   -3.258 closest distance to " O   HOH Z 409 " =    1.451
peak=   -3.255 closest distance to " O   HOH Z  88 " =    1.624
peak=   -3.254 closest distance to " NE2 GLN A  11 " =    1.509
peak=   -3.254 closest distance to " O   HOH Z  88 " =    1.976
peak=   -3.242 closest distance to " ND2 ASN A 249 " =    1.469
peak=   -3.235 closest distance to " NH1 ARG A  36 " =    0.988
peak=   -3.233 closest distance to " ND2 ASN A  74 " =    1.272
peak=   -3.232 closest distance to " CG2 ILE A 120 " =    0.903
peak=   -3.231 closest distance to " O   HOH Z 126 " =    1.838
peak=   -3.231 closest distance to " O   HOH Z 335 " =    1.421
peak=   -3.227 closest distance to " CG1AVAL A  72 " =    2.277
peak=   -3.225 closest distance to " CB  THR A  29 " =    1.950
peak=   -3.223 closest distance to " CB  ALA A  10 " =    1.975
peak=   -3.222 closest distance to " OG  SER A  26 " =    0.791
peak=   -3.219 closest distance to " O   HOH Z 113 " =    0.949
peak=   -3.219 closest distance to " CB  ASN A  45 " =    2.106
peak=   -3.218 closest distance to " O   HOH Z 412 " =    5.907
peak=   -3.211 closest distance to " CE1 PHE A  16 " =    1.163
peak=   -3.209 closest distance to " N   LYS A 290 " =    0.978
peak=   -3.209 closest distance to " O   HOH Z  34 " =    2.314
peak=   -3.204 closest distance to " CG1 VAL A 112 " =    2.821
peak=   -3.196 closest distance to " O   HOH Z 314 " =    1.189
peak=   -3.196 closest distance to " C   GLN A  73 " =    1.046
peak=   -3.194 closest distance to " O   CYS A 260 " =    1.214
peak=   -3.192 closest distance to " O   HOH Z   5 " =    1.233
peak=   -3.192 closest distance to " O   ASN A 301 " =    1.114
peak=   -3.190 closest distance to " CG BLYS A 290 " =    0.880
peak=   -3.188 closest distance to " CD  GLU A  44 " =    1.160
peak=   -3.187 closest distance to " N   ASN A 127 " =    1.286
peak=   -3.186 closest distance to " O   SER A 206 " =    1.398
peak=   -3.185 closest distance to " OD1 ASP A  50 " =    0.961
peak=   -3.184 closest distance to " CB  ALA A  43 " =    2.381
peak=   -3.184 closest distance to " OD1 ASN A  45 " =    1.316
peak=   -3.184 closest distance to " CG  LEU A   5 " =    0.948
peak=   -3.181 closest distance to " CG  GLN A 144 " =    1.325
peak=   -3.180 closest distance to " CB  ALA A 248 " =    2.218
peak=   -3.180 closest distance to " O   HOH Z 354 " =    1.500
peak=   -3.179 closest distance to " O   SER A  22 " =    1.075
peak=   -3.178 closest distance to " O   HOH Z 207 " =    2.148
peak=   -3.174 closest distance to " CA  GLY A  57 " =    2.180
peak=   -3.167 closest distance to " N   GLY A 147 " =    0.983
peak=   -3.164 closest distance to " CB  ALA A  84 " =    2.148
peak=   -3.164 closest distance to " OD1 ASN A  69 " =    0.913
peak=   -3.162 closest distance to " O   HOH Z  52 " =    1.160
peak=   -3.161 closest distance to " O   HOH Z  37 " =    1.610
peak=   -3.158 closest distance to " OD1 ASP A 107 " =    1.156
peak=   -3.157 closest distance to " C   ILE A 239 " =    1.850
peak=   -3.156 closest distance to " O   GLU A 152 " =    1.644
peak=   -3.151 closest distance to " O   HOH Z 298 " =    2.578
peak=   -3.147 closest distance to " CB  THR A  82 " =    1.020
peak=   -3.146 closest distance to " O   HOH Z 427 " =    4.239
peak=   -3.144 closest distance to " O   HOH Z  88 " =    1.661
peak=   -3.141 closest distance to " O   MET A  47 " =    2.770
peak=   -3.139 closest distance to " O   HOH Z 199 " =    1.239
peak=   -3.136 closest distance to " CE BLYS A 290 " =    2.029
peak=   -3.134 closest distance to " O   HOH Z 214 " =    0.857
peak=   -3.134 closest distance to " O   HOH Z  83 " =    2.046
peak=   -3.133 closest distance to " O   HIS A 115 " =    1.399
peak=   -3.132 closest distance to " CE3 TRP A 274 " =    2.206
peak=   -3.131 closest distance to " O   HOH Z 411 " =    4.595
peak=   -3.129 closest distance to " O   HOH Z 389 " =    0.871
peak=   -3.129 closest distance to " O   HOH Z 205 " =    1.311
peak=   -3.128 closest distance to " O   HOH Z  39 " =    0.869
peak=   -3.126 closest distance to " O   HOH Z 147 " =    0.791
peak=   -3.125 closest distance to " CG  ASP A 140 " =    1.465
peak=   -3.123 closest distance to " N   GLY A 147 " =    1.034
peak=   -3.123 closest distance to " N   VAL A 202 " =    1.097
peak=   -3.116 closest distance to " O   HOH Z 414 " =    1.537
peak=   -3.116 closest distance to " CA  MET A 113 " =    1.033
peak=   -3.113 closest distance to " CD1 LEU A 222 " =    2.566
peak=   -3.097 closest distance to " O   ARG A 275 " =    1.069
peak=   -3.097 closest distance to " O   HOH Z 359 " =    1.634
peak=   -3.089 closest distance to " CG1BVAL A  41 " =    1.987
peak=   -3.087 closest distance to " ND2 ASN A 187 " =    1.308
peak=   -3.085 closest distance to " N   ALA A  43 " =    2.433
peak=   -3.081 closest distance to " CG2AVAL A  41 " =    2.654
peak=   -3.070 closest distance to " CG1 ILE A 263 " =    2.127
peak=   -3.066 closest distance to " O   HOH Z 360 " =    1.554
peak=   -3.059 closest distance to " CZ  PHE A  16 " =    0.819
peak=   -3.057 closest distance to " N   THR A 235 " =    1.012
peak=   -3.042 closest distance to " OE1 GLN A  88 " =    1.680
peak=   -3.026 closest distance to " O   HOH Z 325 " =    1.318

================= 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    :  0.5211 0.5156   6.314522e+00   6.305800e+00
   1_bss:  0.5122 0.5063   6.310280e+00   6.300452e+00
   1_xyz:  0.4614 0.4894   6.265583e+00   6.285530e+00
   1_adp:  0.4309 0.4892   6.236837e+00   6.281378e+00
   1_occ:  0.4303 0.4894   6.236561e+00   6.281802e+00
   2_bss:  0.4294 0.4867   6.236990e+00   6.281377e+00
   2_xyz:  0.3865 0.4651   6.171184e+00   6.252269e+00
   2_adp:  0.3746 0.4582   6.161647e+00   6.249391e+00
   2_occ:  0.3747 0.4588   6.162281e+00   6.250315e+00
   3_bss:  0.3753 0.4591   6.166170e+00   6.251719e+00
   3_xyz:  0.3228 0.4000   6.046331e+00   6.176034e+00
   3_adp:  0.3001 0.3805   6.001581e+00   6.147016e+00
   3_occ:  0.2996 0.3803   6.000958e+00   6.146260e+00
   4_bss:  0.2984 0.3787   5.999632e+00   6.145492e+00
   4_xyz:  0.2520 0.3252   5.852419e+00   6.025373e+00
   4_adp:  0.2326 0.3058   5.793369e+00   5.976440e+00
   4_occ:  0.2322 0.3049   5.791713e+00   5.975044e+00
   5_bss:  0.2316 0.3040   5.789587e+00   5.972742e+00
   5_xyz:  0.1816 0.2390   5.567138e+00   5.777348e+00
   5_adp:  0.1638 0.2246   5.488277e+00   5.716594e+00
   5_occ:  0.1636 0.2240   5.486486e+00   5.714260e+00
   5_bss:  0.1638 0.2234   5.485256e+00   5.713149e+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:  0.360   1.652   6.470   8.591  10.124   0.000   0.000   0.000
   1_xyz:  0.360   1.652   6.470   8.591  10.124   0.000   0.000   0.000
   1_adp:  0.360   1.652   6.470   8.591  10.124   0.000   0.000   0.000
   1_occ:  0.360   1.652   6.470   8.591  10.124   0.000   0.000   0.000
   2_bss:  0.347  24.753   3.213   4.828   6.290   0.000   0.000   0.000
   2_xyz:  0.347  24.753   3.213   4.828   6.290   0.000   0.000   0.000
   2_adp:  0.347  24.753   3.213   4.828   6.290   0.000   0.000   0.000
   2_occ:  0.347  24.753   3.213   4.828   6.290   0.000   0.000   0.000
   3_bss:  0.365  59.633   2.195   3.491   4.709   0.000   0.000   0.000
   3_xyz:  0.365  59.633   2.195   3.491   4.709   0.000   0.000   0.000
   3_adp:  0.365  59.633   2.195   3.491   4.709   0.000   0.000   0.000
   3_occ:  0.365  59.633   2.195   3.491   4.709   0.000   0.000   0.000
   4_bss:  0.357  63.012   0.687   1.584   2.865   0.000   0.000   0.000
   4_xyz:  0.357  63.012   0.687   1.584   2.865   0.000   0.000   0.000
   4_adp:  0.357  63.012   0.687   1.584   2.865   0.000   0.000   0.000
   4_occ:  0.357  63.012   0.687   1.584   2.865   0.000   0.000   0.000
   5_bss:  0.334  50.687  -0.418   0.233   1.963   0.000   0.000   0.000
   5_xyz:  0.334  50.687  -0.418   0.233   1.963   0.000   0.000   0.000
   5_adp:  0.334  50.687  -0.418   0.233   1.963   0.000   0.000   0.000
   5_occ:  0.334  50.687  -0.418   0.233   1.963   0.000   0.000   0.000
   5_bss:  0.324  51.061  -0.891  -0.625   1.516  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  68.672 0.2804  0.3428    88827.296
   1_bss:  67.685 0.2928  0.4495    87283.020
   1_xyz:  63.936 0.3408  0.5156    80611.390
   1_adp:  62.858 0.3548  0.6017    79513.209
   1_occ:  63.005 0.3529  0.5970    79955.833
   2_bss:  62.242 0.3628  0.5507    78605.980
   2_xyz:  56.129 0.4414  0.6716    67015.621
   2_adp:  55.033 0.4556  0.7051    65849.927
   2_occ:  55.114 0.4546  0.7031    66053.603
   3_bss:  55.178 0.4539  0.6731    66633.735
   3_xyz:  44.888 0.5828  0.8624    47242.903
   3_adp:  41.964 0.6188  0.9015    42782.738
   3_occ:  41.932 0.6191  0.9017    42672.074
   4_bss:  41.810 0.6205  0.8489    42461.143
   4_xyz:  34.241 0.7093  0.9399    29251.715
   4_adp:  31.456 0.7416  0.9526    25486.979
   4_occ:  31.372 0.7425  0.9529    25308.208
   5_bss:  31.247 0.7437  0.9161    25066.762
   5_xyz:  23.891 0.8227  0.9719    15261.729
   5_adp:  22.037 0.8417  0.9703    13379.162
   5_occ:  21.974 0.8423  0.9703    13294.671
   5_bss:  21.927 0.8426  0.9627    13225.749
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.086   5.3171e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.086   5.3171e+01
   1_xyz:   1.798  0.014  0.108 18.526  0.007  4.102   1.6123e-01
   1_adp:   1.798  0.014  0.108 18.526  0.007  4.102   1.6123e-01
   1_occ:   1.798  0.014  0.108 18.526  0.007  4.102   1.6123e-01
   2_bss:   1.798  0.014  0.108 18.526  0.007  4.102   1.6123e-01
   2_xyz:   1.234  0.008  0.078 16.804  0.006  4.119   9.9829e-02
   2_adp:   1.234  0.008  0.078 16.804  0.006  4.119   9.9829e-02
   2_occ:   1.234  0.008  0.078 16.804  0.006  4.119   9.9829e-02
   3_bss:   1.234  0.008  0.078 16.804  0.006  4.119   9.9829e-02
   3_xyz:   1.377  0.011  0.092 16.752  0.006  4.105   1.2968e-01
   3_adp:   1.377  0.011  0.092 16.752  0.006  4.105   1.2968e-01
   3_occ:   1.377  0.011  0.092 16.752  0.006  4.105   1.2968e-01
   4_bss:   1.377  0.011  0.092 16.752  0.006  4.105   1.2968e-01
   4_xyz:   1.123  0.008  0.082 16.183  0.005  4.122   8.0237e-02
   4_adp:   1.123  0.008  0.082 16.183  0.005  4.122   8.0237e-02
   4_occ:   1.123  0.008  0.082 16.183  0.005  4.122   8.0237e-02
   5_bss:   1.123  0.008  0.082 16.183  0.005  4.122   8.0237e-02
   5_xyz:   1.092  0.008  0.078 15.759  0.004  4.120   7.2844e-02
   5_adp:   1.092  0.008  0.078 15.759  0.004  4.120   7.2844e-02
   5_occ:   1.092  0.008  0.078 15.759  0.004  4.120   7.2844e-02
   5_bss:   1.092  0.008  0.078 15.759  0.004  4.120   7.2844e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.131   6.8856e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.131   6.8856e+00
   1_xyz:  14.024  0.194  0.429 87.455  0.036  2.122   1.0387e-01
   1_adp:  14.024  0.194  0.429 87.455  0.036  2.122   1.0387e-01
   1_occ:  14.024  0.194  0.429 87.455  0.036  2.122   1.0387e-01
   2_bss:  14.024  0.194  0.429 87.455  0.036  2.122   1.0387e-01
   2_xyz:   7.843  0.071  0.267 81.557  0.052  2.077   5.7724e-02
   2_adp:   7.843  0.071  0.267 81.557  0.052  2.077   5.7724e-02
   2_occ:   7.843  0.071  0.267 81.557  0.052  2.077   5.7724e-02
   3_bss:   7.843  0.071  0.267 81.557  0.052  2.077   5.7724e-02
   3_xyz:   9.180  0.072  0.278 80.754  0.053  2.008   2.4203e-01
   3_adp:   9.180  0.072  0.278 80.754  0.053  2.008   2.4203e-01
   3_occ:   9.180  0.072  0.278 80.754  0.053  2.008   2.4203e-01
   4_bss:   9.180  0.072  0.278 80.754  0.053  2.008   2.4203e-01
   4_xyz:   6.853  0.054  0.254 89.748  0.048  2.166   7.6189e-02
   4_adp:   6.853  0.054  0.254 89.748  0.048  2.166   7.6189e-02
   4_occ:   6.853  0.054  0.254 89.748  0.048  2.166   7.6189e-02
   5_bss:   6.853  0.054  0.254 89.748  0.048  2.166   7.6189e-02
   5_xyz:   7.222  0.059  0.222 83.135  0.034  2.318   6.0789e-02
   5_adp:   7.222  0.059  0.222 83.135  0.034  2.318   6.0789e-02
   5_occ:   7.222  0.059  0.222 83.135  0.034  2.318   6.0789e-02
   5_bss:   7.222  0.059  0.222 83.135  0.034  2.318   6.0789e-02
------------------------------------------------------------------------
           |-----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:  99.86   0.00  17.12  81.62   0.00  16.10  99.86   0.00  22.69
   1_occ:  99.86   0.00  17.12  81.62   0.00  16.10  99.86   0.00  22.69
   2_bss:  99.86   0.00  17.12  81.62   0.00  16.10  99.86   0.00  22.69
   2_xyz:  99.86   0.00  17.12  81.62   0.00  16.10  99.86   0.00  22.69
   2_adp:  93.36   0.00  16.62  65.67   0.00  15.38  93.36   0.00  23.41
   2_occ:  93.36   0.00  16.62  65.67   0.00  15.38  93.36   0.00  23.41
   3_bss:  93.36   0.00  16.62  65.67   0.00  15.38  93.36   0.00  23.41
   3_xyz:  93.36   0.00  16.62  65.67   0.00  15.38  93.36   0.00  23.41
   3_adp:  83.18   0.00  16.09  73.01   0.00  13.65  83.18   0.00  29.38
   3_occ:  83.18   0.00  16.09  73.01   0.00  13.65  83.18   0.00  29.38
   4_bss:  83.18   0.00  16.09  73.01   0.00  13.65  83.18   0.00  29.38
   4_xyz:  83.18   0.00  16.09  73.01   0.00  13.65  83.18   0.00  29.38
   4_adp:  79.00   0.00  15.82  79.00   0.00  12.28  76.02   1.41  35.11
   4_occ:  79.00   0.00  15.82  79.00   0.00  12.28  76.02   1.41  35.11
   5_bss:  79.00   0.00  15.82  79.00   0.00  12.28  76.02   1.41  35.11
   5_xyz:  79.00   0.00  15.82  79.00   0.00  12.28  76.02   1.41  35.11
   5_adp:  84.74   0.00  16.07  84.74   0.00  11.41  78.39   3.46  41.41
   5_occ:  84.74   0.00  16.07  84.74   0.00  11.41  78.39   3.46  41.41
   5_bss:  85.11   0.37  16.44  85.11   0.37  11.79  78.76   3.84  41.78
------------------------------------------------------------------------
 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:    1.320    0.012    0.415
   1_adp:    1.320    0.012    0.415
   1_occ:    1.320    0.012    0.415
   2_bss:    1.320    0.012    0.415
   2_xyz:    1.806    0.027    0.553
   2_adp:    1.806    0.027    0.553
   2_occ:    1.806    0.027    0.553
   3_bss:    1.806    0.027    0.553
   3_xyz:    1.771    0.022    0.734
   3_adp:    1.771    0.022    0.734
   3_occ:    1.771    0.022    0.734
   4_bss:    1.771    0.022    0.734
   4_xyz:    1.992    0.056    0.846
   4_adp:    1.992    0.056    0.846
   4_occ:    1.992    0.056    0.846
   5_bss:    1.992    0.056    0.846
   5_xyz:    2.134    0.068    0.949
   5_adp:    2.134    0.068    0.949
   5_occ:    2.134    0.068    0.949
   5_bss:    2.134    0.068    0.949
------------------------------------------------------------------------

CPU time actual refinement: 354.94


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_251/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_251/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_251/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_251/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_251/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 354.78 
  Macro-tasks:
    bulk solvent and scale       = 46.84  
    individual site refinement   = 142.89 
    weights calculation          = 32.91  
    collect and process          = 6.31   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 229.08 
  Micro-tasks:
    mask                            = 3.01   
    f_calc                          = 110.50 
    alpha_beta                      = 8.18   
    target                          = 1.12   
    gradients_wrt_atomic_parameters = 120.03 
    fmodel                         = 8.19   
    r_factors                      = 0.30   
    phase_errors                   = 9.51   
    foms                           = 0.27   
    TOTAL for micro-tasks          = 261.11 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.988 micro seconds
Total CPU time: 6.14 minutes
from_scatterers_fft:    655 calls, 110.17 s
gradients_fft:          600 calls, 106.98 s

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

# Date 2008-01-16 Time 01:09:02 PST -0800 (1200474542.53 s)
Start R-work = 0.5211, R-free = 0.5156 (no bulk solvent and anisotropic scale)
Final R-work = 0.1790, R-free = 0.2390 (no bulk solvent and anisotropic scale)

Start R-work = 0.5122, R-free = 0.5063
Final R-work = 0.1638, R-free = 0.2234