# Date 2008-01-16 Time 02:44:55 PST -0800 (1200480295.27 s)
#phil __OFF__

Command line arguments: "../960.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 9859
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 960

-------------------------------------------------------------------------------
  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: (70.9525, 48.1033, 85.5261, 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: 3.27, per 1000 atoms: 1.16


================================== 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: (70.9525, 48.1033, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0608 1.98144
Completeness in resolution range: 0.936511
Completeness with d_max=infinity: 0.933654

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0608
                             d_min =   1.9814

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: (70.9525, 48.1033, 85.5261, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0608 1.98144
Completeness in resolution range: 0.936511
Completeness with d_max=infinity: 0.933654

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0612 -  4.2401 [2202/2230]  1983   219   9.9%
  bin  2:  4.2401 -  3.3780 [2098/2121]  1889   209  10.0%
  bin  3:  3.3780 -  2.9547 [2081/2106]  1868   213  10.2%
  bin  4:  2.9547 -  2.6862 [2064/2080]  1863   201   9.7%
  bin  5:  2.6862 -  2.4946 [2044/2088]  1836   208  10.2%
  bin  6:  2.4946 -  2.3481 [2053/2081]  1852   201   9.8%
  bin  7:  2.3481 -  2.2309 [2010/2046]  1808   202  10.0%
  bin  8:  2.2309 -  2.1340 [2012/2054]  1812   200   9.9%
  bin  9:  2.1340 -  2.0521 [2018/2063]  1814   204  10.1%
  bin 10:  2.0521 -  1.9814 [1007/2048]   905   102  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_960/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:
        1.45 -     2.14: 8
        2.14 -     2.83: 952
        2.83 -     3.52: 4367
        3.52 -     4.21: 9194
        4.21 -     4.90: 13491
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.452 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.529 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.616 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   TYR A 214 " - " O   HOH Z 204 "  1.807 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 28007 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_960/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_960/model_refine_001.geo

CPU time processing inputs: 9.15


============================ 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 = 70.9525 48.10325 85.5261 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: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4965   r_free= 0.4822   ksol= 0.00   Bsol= 0.00   scale= 0.773    |
|                                                                             |
| 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:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.299998                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0612 -  4.7293 0.99   1425  161 0.4143 0.4276      6.6338      6.6454|
|  2:  4.7293 -  3.7733 0.99   1371  147 0.4274 0.4582       6.859      6.8728|
|  3:  3.7733 -  3.3020 0.99   1345  154 0.4733 0.4103      6.7126      6.6577|
|  4:  3.3020 -  3.0027 0.99   1333  147 0.4893 0.4520      6.5443       6.506|
|  5:  3.0027 -  2.7890 0.98   1334  147 0.5327 0.5388      6.3896      6.3854|
|  6:  2.7890 -  2.6254 0.99   1320  147 0.5208 0.4528      6.2908      6.1701|
|  7:  2.6254 -  2.4946 0.98   1311  147 0.5183 0.4851      6.2585      6.1927|
|  8:  2.4946 -  2.3864 0.99   1309  144 0.5195 0.5255      6.1544      6.1906|
|  9:  2.3864 -  2.2949 0.99   1315  147 0.5503 0.5401      6.1353      6.1362|
| 10:  2.2949 -  2.2159 0.98   1302  144 0.5179 0.5333      6.1078      6.1469|
| 11:  2.2159 -  2.1469 0.97   1280  138 0.5265 0.5184      6.0341       6.002|
| 12:  2.1469 -  2.0856 0.99   1291  152 0.5412 0.5099      5.9579      5.9922|
| 13:  2.0856 -  2.0309 0.93   1259  138 0.5378 0.5442      5.8782      5.8436|
| 14:  2.0309 -  1.9814 0.33    435   46 0.5828 0.4622      5.8285      5.7275|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0612 -  4.7293  1425   161  0.65  39.01   0.78     0.68      89529.46|
|  2:  4.7293 -  3.7733  1371   147  0.66  38.72   0.86     0.71     119602.61|
|  3:  3.7733 -  3.3020  1345   154  0.56  46.99   0.80     0.67     123770.62|
|  4:  3.3020 -  3.0027  1333   147  0.48  53.39   0.78     0.57     106047.18|
|  5:  3.0027 -  2.7890  1334   147  0.41  59.02   0.71     0.50      84293.49|
|  6:  2.7890 -  2.6254  1320   147  0.41  59.32   0.72     0.47      69484.45|
|  7:  2.6254 -  2.4946  1311   147  0.39  60.52   0.72     0.44      63667.10|
|  8:  2.4946 -  2.3864  1309   144  0.32  66.25   0.71     0.37      62571.22|
|  9:  2.3864 -  2.2949  1315   147  0.24  72.43   0.70     0.29      61963.06|
| 10:  2.2949 -  2.2159  1302   144  0.23  72.63   0.76     0.27      57368.50|
| 11:  2.2159 -  2.1469  1280   138  0.25  71.09   0.75     0.31      50976.06|
| 12:  2.1469 -  2.0856  1291   152  0.28  69.22   0.73     0.36      45394.33|
| 13:  2.0856 -  2.0309  1259   138  0.23  72.61   0.72     0.29      39761.90|
| 14:  2.0309 -  1.9814   435    46  0.12  80.94   0.69     0.15      36742.43|
|alpha:            min =        0.15 max =            0.71 mean =         0.45|
|beta:             min =    36742.43 max =       123770.62 mean =     74588.72|
|figures of merit: min =        0.00 max =            1.00 mean =         0.39|
|phase err.(work): min =        0.00 max =           89.99 mean =        60.29|
|phase err.(test): min =        0.00 max =           89.90 mean =        60.37|
|-----------------------------------------------------------------------------|

============================== 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 = 17.293515             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.648   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.495656              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 79.611   (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 |  1.091 -  1.472:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.472 -  1.852:       12 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.852 -  2.233:      123 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.233 -  2.614:      576 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.614 -  2.995:     1376 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.995 -  3.376:     2484 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.376 -  3.757:     3883 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.757 -  4.138:     5089 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.138 -  4.519:     6607 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.519 -  4.900:     7897 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       54.150 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.092    4.900  1.091 |       2.003 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.167)------------------------------------------|
|    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 = 12.167)------------------------------------------|
|    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: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5010   r_free= 0.4904   ksol= 0.00   Bsol= 0.00   scale= 0.744    |
|                                                                             |
| 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:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.300654                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4891   r_free= 0.4757   ksol= 0.30   Bsol= 20.00   scale= 0.953   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.22,11.78,6.58,0.00,0.00,0.00); trace/3= 8.19                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.296033                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.189331             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.184   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.309424              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.729   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4891      final r-factor (work) = 0.4274          |
| start r-factor (free) = 0.4757      final r-factor (free) = 0.4405          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 105.1194 = 16.19 * 0.50 * 6.2966 + 1.00 * 54.1503                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 50.6199 = 16.19 * 0.50 * 6.2348 + 1.00 * 0.1509                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4274      final r-factor (work) = 0.3858          |
| start r-factor (free) = 0.4405      final r-factor (free) = 0.4261          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.1788 = 1.31 * 1.00 * 6.2348 + 1.00 * 0.0148                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.1086 = 1.31 * 1.00 * 6.1790 + 1.00 * 0.0177                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.167)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    108.20  14.53    None  None   None       |
|    all(noH): 2823   0      0.00    108.20  14.53    None  None   None       |
|    Sol.    : 438    0      0.00    108.20  26.03    None  None   None       |
|    Mac.    : 2385   0      0.00    72.62   12.42    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.820: 1385   |   5:    54.098 -  64.917:   31        |
|      1:    10.820 -  21.639:  826   |   6:    64.917 -  75.737:   10        |
|      2:    21.639 -  32.459:  360   |   7:    75.737 -  86.556:    3        |
|      3:    32.459 -  43.278:  149   |   8:    86.556 -  97.376:    3        |
|      4:    43.278 -  54.098:   55   |   9:    97.376 - 108.195:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3858 r_free = 0.4261             target_work(ml) = 6.167         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3855 r_free = 0.4258             target_work(ml) = 6.166         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3855   r_free= 0.4258   ksol= 0.30   Bsol= 20.00   scale= 1.074   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.22,11.78,6.58,0.00,0.00,0.00); trace/3= 8.19                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.165807                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3832   r_free= 0.4214   ksol= 0.29   Bsol= 33.43   scale= 0.986   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.78,6.98,3.74,0.00,0.00,0.00); trace/3= 4.50                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.63 A                  |
| x-ray target function (ml) for work reflections: 6.167591                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 12.795971             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.120  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.606688              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.953  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3832      final r-factor (work) = 0.3164          |
| start r-factor (free) = 0.4214      final r-factor (free) = 0.3863          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 39.6604 = 12.80 * 0.50 * 6.1754 + 1.00 * 0.1504                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 39.0134 = 12.80 * 0.50 * 6.0787 + 1.00 * 0.1221                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3164      final r-factor (work) = 0.3037          |
| start r-factor (free) = 0.3863      final r-factor (free) = 0.3781          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7054 = 0.61 * 1.00 * 6.0787 + 1.00 * 0.0175                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.6666 = 0.61 * 1.00 * 6.0254 + 1.00 * 0.0110                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.167)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    99.53   13.87    None  None   None       |
|    all(noH): 2823   0      0.00    99.53   13.87    None  None   None       |
|    Sol.    : 438    0      0.00    99.53   27.48    None  None   None       |
|    Mac.    : 2385   0      0.00    70.95   11.37    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.953: 1384   |   5:    49.765 -  59.718:   21        |
|      1:     9.953 -  19.906:  777   |   6:    59.718 -  69.671:   12        |
|      2:    19.906 -  29.859:  390   |   7:    69.671 -  79.625:    4        |
|      3:    29.859 -  39.812:  155   |   8:    79.625 -  89.578:    2        |
|      4:    39.812 -  49.765:   76   |   9:    89.578 -  99.531:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3037 r_free = 0.3781             target_work(ml) = 6.018         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3034 r_free = 0.3784             target_work(ml) = 6.017         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3034   r_free= 0.3784   ksol= 0.29   Bsol= 33.43   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.78,6.98,3.74,0.00,0.00,0.00); trace/3= 4.50                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.51 A                  |
| x-ray target function (ml) for work reflections: 6.017299                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3033   r_free= 0.3782   ksol= 0.31   Bsol= 53.09   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.21,4.98,2.72,0.00,0.00,0.00); trace/3= 3.31                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.51 A                  |
| x-ray target function (ml) for work reflections: 6.018404                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.885588              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.801  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.144005              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 148.381  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3033      final r-factor (work) = 0.2512          |
| start r-factor (free) = 0.3782      final r-factor (free) = 0.3092          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.8786 = 7.89 * 0.50 * 6.0253 + 1.00 * 0.1221                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.5397 = 7.89 * 0.50 * 5.9484 + 1.00 * 0.0864                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2512      final r-factor (work) = 0.2283          |
| start r-factor (free) = 0.3092      final r-factor (free) = 0.2932          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.8160 = 1.14 * 1.00 * 5.9484 + 1.00 * 0.0110                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.6524 = 1.14 * 1.00 * 5.7994 + 1.00 * 0.0178                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.167)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.08   15.32    None  None   None       |
|    all(noH): 2823   0      0.00    94.08   15.32    None  None   None       |
|    Sol.    : 438    0      0.00    94.08   37.31    None  None   None       |
|    Mac.    : 2385   0      0.00    86.11   11.28    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 -   9.408: 1384   |   5:    47.041 -  56.449:   86        |
|      1:     9.408 -  18.817:  679   |   6:    56.449 -  65.858:   44        |
|      2:    18.817 -  28.225:  294   |   7:    65.858 -  75.266:   26        |
|      3:    28.225 -  37.633:  171   |   8:    75.266 -  84.674:   17        |
|      4:    37.633 -  47.041:  118   |   9:    84.674 -  94.082:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2283 r_free = 0.2932             target_work(ml) = 5.781         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2280 r_free = 0.2927             target_work(ml) = 5.781         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2280   r_free= 0.2927   ksol= 0.31   Bsol= 53.09   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.21,4.98,2.72,0.00,0.00,0.00); trace/3= 3.31                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.780613                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2279   r_free= 0.2923   ksol= 0.33   Bsol= 66.47   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.61,3.69,2.19,0.00,0.00,0.00); trace/3= 2.50                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.779726                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.547746              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.670  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.555921              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.428  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2279      final r-factor (work) = 0.1816          |
| start r-factor (free) = 0.2923      final r-factor (free) = 0.2356          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.2730 = 4.55 * 0.50 * 5.7992 + 1.00 * 0.0864                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.0100 = 4.55 * 0.50 * 5.6865 + 1.00 * 0.0797                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1816      final r-factor (work) = 0.1673          |
| start r-factor (free) = 0.2356      final r-factor (free) = 0.2151          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.1791 = 0.56 * 1.00 * 5.6865 + 1.00 * 0.0179                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.0863 = 0.56 * 1.00 * 5.5267 + 1.00 * 0.0139                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.167)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    93.80   14.89    None  None   None       |
|    all(noH): 2823   0      0.00    93.80   14.89    None  None   None       |
|    Sol.    : 438    0      1.89    93.80   40.10    None  None   None       |
|    Mac.    : 2385   0      0.00    91.35   10.26    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.380: 1497   |   5:    46.902 -  56.282:   93        |
|      1:     9.380 -  18.761:  693   |   6:    56.282 -  65.663:   50        |
|      2:    18.761 -  28.141:  194   |   7:    65.663 -  75.043:   33        |
|      3:    28.141 -  37.522:  126   |   8:    75.043 -  84.424:   14        |
|      4:    37.522 -  46.902:  113   |   9:    84.424 -  93.804:   10        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1673 r_free = 0.2151             target_work(ml) = 5.489         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1672 r_free = 0.2151             target_work(ml) = 5.488         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1672   r_free= 0.2151   ksol= 0.33   Bsol= 66.47   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.61,3.69,2.19,0.00,0.00,0.00); trace/3= 2.50                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.488322                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1672   r_free= 0.2158   ksol= 0.33   Bsol= 65.24   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.17,2.63,2.04,0.00,0.00,0.00); trace/3= 1.95                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.490351                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.497610              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 107.821  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.325582              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 148.731  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1672      final r-factor (work) = 0.1399          |
| start r-factor (free) = 0.2158      final r-factor (free) = 0.1872          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.7478 = 3.50 * 0.50 * 5.5282 + 1.00 * 0.0801                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.5463 = 3.50 * 0.50 * 5.4139 + 1.00 * 0.0784                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1399      final r-factor (work) = 0.1338          |
| start r-factor (free) = 0.1872      final r-factor (free) = 0.1817          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7765 = 0.33 * 1.00 * 5.4139 + 1.00 * 0.0138                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7451 = 0.33 * 1.00 * 5.3180 + 1.00 * 0.0137                               |
|-----------------------------------------------------------------------------|
| number of iterations = 14      |    number of function evaluations = 17     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.167)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    96.75   14.51    None  None   None       |
|    all(noH): 2823   0      0.00    96.75   14.51    None  None   None       |
|    Sol.    : 438    0      2.31    96.75   39.99    None  None   None       |
|    Mac.    : 2385   0      0.00    91.20   9.83     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 -   9.675: 1599   |   5:    48.373 -  58.047:   80        |
|      1:     9.675 -  19.349:  660   |   6:    58.047 -  67.722:   56        |
|      2:    19.349 -  29.024:  157   |   7:    67.722 -  77.396:   21        |
|      3:    29.024 -  38.698:  123   |   8:    77.396 -  87.071:    9        |
|      4:    38.698 -  48.373:  110   |   9:    87.071 -  96.745:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1338 r_free = 0.1817             target_work(ml) = 5.302         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1337 r_free = 0.1817             target_work(ml) = 5.302         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1337   r_free= 0.1817   ksol= 0.33   Bsol= 65.24   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.17,2.63,2.04,0.00,0.00,0.00); trace/3= 1.95                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.301632                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0612 -  4.7293 0.99   1425  161 0.1004 0.1327      5.4235      5.5902|
|  2:  4.7293 -  3.7733 0.99   1371  147 0.0946 0.1255      5.5338      5.7573|
|  3:  3.7733 -  3.3020 0.99   1345  154 0.1246 0.1834      5.6245      5.9617|
|  4:  3.3020 -  3.0027 0.99   1333  147 0.1478 0.1866      5.6005      5.7856|
|  5:  3.0027 -  2.7890 0.98   1334  147 0.1658 0.1827      5.4996      5.6048|
|  6:  2.7890 -  2.6254 0.99   1320  147 0.1527 0.2311       5.379      5.6216|
|  7:  2.6254 -  2.4946 0.98   1311  147 0.1516 0.1979      5.3256      5.5227|
|  8:  2.4946 -  2.3864 0.99   1309  144 0.1452 0.1856      5.2144      5.3937|
|  9:  2.3864 -  2.2949 0.99   1315  147 0.1473 0.2089      5.1864      5.4289|
| 10:  2.2949 -  2.2159 0.98   1302  144 0.1399 0.2169      5.1484      5.4633|
| 11:  2.2159 -  2.1469 0.97   1280  138 0.1413 0.2075      5.1007      5.3553|
| 12:  2.1469 -  2.0856 0.99   1291  152 0.1352 0.1988      5.0272      5.2329|
| 13:  2.0856 -  2.0309 0.93   1259  138 0.1464 0.2054      4.9547      5.1795|
| 14:  2.0309 -  1.9814 0.33    435   46 0.1380 0.1866      4.8221      5.0912|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0612 -  4.7293  1425   161  0.93  10.21   0.97     0.94       8469.88|
|  2:  4.7293 -  3.7733  1371   147  0.94   9.85   1.01     0.99      11362.21|
|  3:  3.7733 -  3.3020  1345   154  0.91  14.11   1.02     1.02      14088.82|
|  4:  3.3020 -  3.0027  1333   147  0.90  16.60   1.01     0.98      13375.50|
|  5:  3.0027 -  2.7890  1334   147  0.87  19.37   1.01     0.99      11416.32|
|  6:  2.7890 -  2.6254  1320   147  0.88  18.94   0.99     0.95       9340.05|
|  7:  2.6254 -  2.4946  1311   147  0.88  18.71   1.00     0.97       8419.81|
|  8:  2.4946 -  2.3864  1309   144  0.88  18.23   1.01     0.98       7075.58|
|  9:  2.3864 -  2.2949  1315   147  0.87  19.31   1.01     0.96       6700.53|
| 10:  2.2949 -  2.2159  1302   144  0.88  18.62   1.00     0.96       6336.68|
| 11:  2.2159 -  2.1469  1280   138  0.86  20.29   1.00     0.95       6045.95|
| 12:  2.1469 -  2.0856  1291   152  0.88  18.78   1.01     0.98       5427.23|
| 13:  2.0856 -  2.0309  1259   138  0.87  19.71   1.00     0.99       4507.23|
| 14:  2.0309 -  1.9814   435    46  0.87  19.41   0.98     0.96       3538.48|
|alpha:            min =        0.94 max =            1.02 mean =         0.97|
|beta:             min =     3538.48 max =        14088.82 mean =      8582.27|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.97 mean =        17.10|
|phase err.(test): min =        0.00 max =           89.42 mean =        16.29|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1343   r_free= 0.1822   ksol= 0.32   Bsol= 62.18   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.68,0.48,0.20,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.304003                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.98 - 15.06 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1343   r_free= 0.1822   ksol= 0.32   Bsol= 62.18   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.68,0.48,0.20,0.00,0.00,0.00); trace/3= -0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.304003                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0612 -  4.7293 0.99   1425  161 0.1032 0.1340      5.4421      5.5898|
|  2:  4.7293 -  3.7733 0.99   1371  147 0.0960 0.1252      5.5409      5.7568|
|  3:  3.7733 -  3.3020 0.99   1345  154 0.1252 0.1842      5.6277      5.9637|
|  4:  3.3020 -  3.0027 0.99   1333  147 0.1480 0.1873      5.6009      5.7872|
|  5:  3.0027 -  2.7890 0.98   1334  147 0.1659 0.1827      5.5004      5.6033|
|  6:  2.7890 -  2.6254 0.99   1320  147 0.1528 0.2304      5.3783      5.6216|
|  7:  2.6254 -  2.4946 0.98   1311  147 0.1517 0.1982      5.3259      5.5228|
|  8:  2.4946 -  2.3864 0.99   1309  144 0.1452 0.1855      5.2151      5.3931|
|  9:  2.3864 -  2.2949 0.99   1315  147 0.1470 0.2096      5.1857      5.4299|
| 10:  2.2949 -  2.2159 0.98   1302  144 0.1398 0.2173      5.1482      5.4633|
| 11:  2.2159 -  2.1469 0.97   1280  138 0.1412 0.2076      5.1001      5.3547|
| 12:  2.1469 -  2.0856 0.99   1291  152 0.1352 0.1995      5.0274      5.2341|
| 13:  2.0856 -  2.0309 0.93   1259  138 0.1465 0.2059      4.9553       5.181|
| 14:  2.0309 -  1.9814 0.33    435   46 0.1380 0.1857      4.8216      5.0867|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0612 -  4.7293  1425   161  0.93  10.38   0.96     0.93       8463.40|
|  2:  4.7293 -  3.7733  1371   147  0.94   9.87   1.01     0.99      11406.71|
|  3:  3.7733 -  3.3020  1345   154  0.91  14.13   1.02     1.02      14169.48|
|  4:  3.3020 -  3.0027  1333   147  0.90  16.56   1.00     0.97      13351.28|
|  5:  3.0027 -  2.7890  1334   147  0.87  19.37   1.00     0.98      11415.03|
|  6:  2.7890 -  2.6254  1320   147  0.88  18.90   0.98     0.94       9323.18|
|  7:  2.6254 -  2.4946  1311   147  0.88  18.70   0.99     0.95       8427.24|
|  8:  2.4946 -  2.3864  1309   144  0.88  18.24   1.00     0.97       7090.12|
|  9:  2.3864 -  2.2949  1315   147  0.87  19.33   0.99     0.95       6717.91|
| 10:  2.2949 -  2.2159  1302   144  0.88  18.62   0.98     0.94       6343.14|
| 11:  2.2159 -  2.1469  1280   138  0.86  20.28   0.98     0.93       6046.59|
| 12:  2.1469 -  2.0856  1291   152  0.88  18.78   0.99     0.96       5434.22|
| 13:  2.0856 -  2.0309  1259   138  0.87  19.71   0.98     0.97       4507.07|
| 14:  2.0309 -  1.9814   435    46  0.87  19.40   0.97     0.94       3528.86|
|alpha:            min =        0.93 max =            1.02 mean =         0.96|
|beta:             min =     3528.86 max =        14169.48 mean =      8591.89|
|figures of merit: min =        0.00 max =            1.00 mean =         0.89|
|phase err.(work): min =        0.00 max =           89.95 mean =        17.11|
|phase err.(test): min =        0.00 max =           89.93 mean =        16.31|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.167)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.58    98.32   16.09    None  None   None       |
|    all(noH): 2823   0      1.58    98.32   16.09    None  None   None       |
|    Sol.    : 438    0      3.88    98.32   41.56    None  None   None       |
|    Mac.    : 2385   0      1.58    92.77   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:     1.576 -  11.251: 1599   |   5:    49.949 -  59.623:   80        |
|      1:    11.251 -  20.925:  660   |   6:    59.623 -  69.298:   56        |
|      2:    20.925 -  30.600:  157   |   7:    69.298 -  78.972:   21        |
|      3:    30.600 -  40.274:  123   |   8:    78.972 -  88.647:    9        |
|      4:    40.274 -  49.949:  110   |   9:    88.647 -  98.321:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 337         
Filter by distance & map next to the model:
   mapped sites are within: 0.611 - 5.227
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 334 from: 337
   mapped sites are within: 0.728 - 5.227

peak=    7.814 closest distance to " O   HOH Z 120 " =    1.625
peak=    7.053 closest distance to " CG2 VAL A 296 " =    1.227
peak=    6.391 closest distance to " O   HOH Z 426 " =    1.282
peak=    6.367 closest distance to " CD1AILE A 234 " =    1.472
peak=    6.184 closest distance to " CG2 VAL A 230 " =    1.207
peak=    5.926 closest distance to " O   HOH Z 210 " =    1.615
peak=    5.869 closest distance to " O   HOH Z  57 " =    1.058
peak=    5.845 closest distance to " CG  LEU A   5 " =    1.349
peak=    5.472 closest distance to " O  BHOH Z 338 " =    1.361
peak=    5.247 closest distance to " O   HOH Z  37 " =    1.125
peak=    5.118 closest distance to " O   HOH Z 111 " =    2.017
peak=    5.017 closest distance to " O   HOH Z 422 " =    1.166
peak=    5.016 closest distance to " CB  SER A  63 " =    1.286
peak=    4.897 closest distance to " CG  GLN A  77 " =    0.847
peak=    4.831 closest distance to " O   HOH Z 246 " =    1.673
peak=    4.762 closest distance to " CB  VAL A 230 " =    1.265
peak=    4.637 closest distance to " CG  PRO A  54 " =    1.182
peak=    4.600 closest distance to " O   HOH Z 126 " =    1.692
peak=    4.538 closest distance to " O   HOH Z  80 " =    2.112
peak=    4.503 closest distance to " O   HOH Z 431 " =    1.814
peak=    4.488 closest distance to " O   HOH Z 434 " =    2.290
peak=    4.486 closest distance to " CG  ARG A 138 " =    1.039
peak=    4.473 closest distance to " O   HOH Z 272 " =    1.230
peak=    4.470 closest distance to " CB  ARG A 275 " =    0.867
peak=    4.465 closest distance to " OD1 ASN A 301 " =    1.069
peak=    4.457 closest distance to " O   HOH Z 412 " =    3.064
peak=    4.444 closest distance to " CA  TYR A  30 " =    0.956
peak=    4.424 closest distance to " O   HOH Z 137 " =    2.114
peak=    4.419 closest distance to " CG  PRO A 280 " =    0.944
peak=    4.412 closest distance to " O   HOH Z  49 " =    1.304
peak=    4.398 closest distance to " CB  PRO A  54 " =    0.895
peak=    4.388 closest distance to " O   HOH Z 154 " =    1.525
peak=    4.381 closest distance to " O   HOH Z  54 " =    1.243
peak=    4.356 closest distance to " O   HOH Z  15 " =    2.124
peak=    4.326 closest distance to " NH1 ARG A 138 " =    1.018
peak=    4.318 closest distance to " O   HOH Z 389 " =    2.118
peak=    4.307 closest distance to " O   HOH Z 124 " =    1.483
peak=    4.299 closest distance to " O   HOH Z  47 " =    1.787
peak=    4.283 closest distance to " CB  GLN A 223 " =    1.444
peak=    4.268 closest distance to " O   HOH Z  46 " =    1.075
peak=    4.257 closest distance to " O   HOH Z 425 " =    1.655
peak=    4.251 closest distance to " OE1 GLN A  11 " =    2.047
peak=    4.231 closest distance to " CE  LYS A 119 " =    1.287
peak=    4.216 closest distance to " O   HOH Z 134 " =    2.308
peak=    4.189 closest distance to " O   HOH Z 416 " =    1.411
peak=    4.174 closest distance to " CB  TRP A 179 " =    1.302
peak=    4.155 closest distance to " CD  LYS A 166 " =    1.625
peak=    4.149 closest distance to " O   HOH Z 102 " =    1.496
peak=    4.134 closest distance to " O   HOH Z 404 " =    1.383
peak=    4.122 closest distance to " O   HOH Z 234 " =    3.540
peak=    4.105 closest distance to " O   HOH Z  67 " =    1.979
peak=    4.079 closest distance to " O   HOH Z 350 " =    1.205
peak=    4.069 closest distance to " O   HOH Z 209 " =    2.422
peak=    4.047 closest distance to " CD2 LEU A 228 " =    1.212
peak=    4.044 closest distance to " CG  PRO A 198 " =    1.238
peak=    4.041 closest distance to " O   HOH Z 133 " =    2.015
peak=    4.033 closest distance to " O   HOH Z 395 " =    1.454
peak=    4.026 closest distance to " O   HOH Z  40 " =    2.224
peak=    4.005 closest distance to " O   HOH Z 174 " =    1.625
peak=    3.997 closest distance to " O   HOH Z 394 " =    1.872
peak=    3.993 closest distance to " CB  ALA A 100 " =    1.475
peak=    3.977 closest distance to " O   HOH Z 128 " =    1.476
peak=    3.970 closest distance to " CB  PRO A 198 " =    0.935
peak=    3.969 closest distance to " O   HOH Z 193 " =    1.411
peak=    3.969 closest distance to " CB  VAL A 296 " =    1.101
peak=    3.969 closest distance to " O   HOH Z 303 " =    2.477
peak=    3.968 closest distance to " O   HOH Z 117 " =    0.980
peak=    3.960 closest distance to " CA  GLY A 196 " =    0.927
peak=    3.956 closest distance to " CG1 ILE A  33 " =    1.353
peak=    3.946 closest distance to " CG2 THR A 221 " =    1.105
peak=    3.930 closest distance to " N   SER A 164 " =    1.024
peak=    3.927 closest distance to " CA  ARG A  66 " =    1.032
peak=    3.924 closest distance to " CB BVAL A  41 " =    1.264
peak=    3.901 closest distance to " O   HOH Z 133 " =    1.845
peak=    3.900 closest distance to " CB  SER A 141 " =    0.967
peak=    3.888 closest distance to " NE2 HIS A 115 " =    1.041
peak=    3.888 closest distance to " O   HOH Z 214 " =    1.327
peak=    3.887 closest distance to " O   HOH Z  47 " =    1.518
peak=    3.877 closest distance to " O   PRO A 198 " =    1.622
peak=    3.870 closest distance to " O   HOH Z 402 " =    1.836
peak=    3.862 closest distance to " CG1 VAL A 153 " =    1.101
peak=    3.849 closest distance to " O   GLY A  91 " =    1.219
peak=    3.845 closest distance to " NE BARG A 275 " =    1.532
peak=    3.841 closest distance to " O   HOH Z   4 " =    1.619
peak=    3.838 closest distance to " O   HOH Z 332 " =    1.600
peak=    3.837 closest distance to " CB  ALA A   1 " =    1.315
peak=    3.835 closest distance to " O   HOH Z  95 " =    1.676
peak=    3.835 closest distance to " CG1 ILE A 120 " =    1.112
peak=    3.828 closest distance to " O   HOH Z 272 " =    2.045
peak=    3.811 closest distance to " O   HOH Z 142 " =    1.614
peak=    3.807 closest distance to " CG1BVAL A 121 " =    1.482
peak=    3.804 closest distance to " CA  ALA A  21 " =    1.335
peak=    3.803 closest distance to " O   HOH Z 130 " =    1.180
peak=    3.773 closest distance to " O   HOH Z 130 " =    2.831
peak=    3.761 closest distance to " O   HOH Z  43 " =    1.946
peak=    3.758 closest distance to " CA  ARG A 195 " =    1.140
peak=    3.757 closest distance to " O   HOH Z 155 " =    1.683
peak=    3.754 closest distance to " CE1 HIS A 108 " =    1.045
peak=    3.753 closest distance to " O   HOH Z  88 " =    3.256
peak=    3.750 closest distance to " CB  MET A  40 " =    0.733
peak=    3.749 closest distance to " O   HOH Z 128 " =    2.085
peak=    3.741 closest distance to " NE2 GLN A  11 " =    1.083
peak=    3.740 closest distance to " CB  GLN A 183 " =    1.221
peak=    3.738 closest distance to " CB  MET A 105 " =    1.260
peak=    3.735 closest distance to " O   HOH Z 377 " =    1.516
peak=    3.725 closest distance to " O   HOH Z   5 " =    1.775
peak=    3.724 closest distance to " O   HOH Z 417 " =    3.229
peak=    3.716 closest distance to " CA  LEU A 282 " =    1.106
peak=    3.714 closest distance to " CB  ASN A 285 " =    0.905
peak=    3.710 closest distance to " N   ALA A 256 " =    1.063
peak=    3.705 closest distance to " OE1 GLU A   2 " =    1.748
peak=    3.699 closest distance to " O   HOH Z 418 " =    1.635
peak=    3.699 closest distance to " CG  PRO A 213 " =    1.306
peak=    3.695 closest distance to " CA  THR A 246 " =    1.145
peak=    3.690 closest distance to " O   HOH Z  44 " =    1.789
peak=    3.688 closest distance to " O   HOH Z 271 " =    2.295
peak=    3.682 closest distance to " CA  SER A  12 " =    1.486
peak=    3.678 closest distance to " CB  GLN A  88 " =    1.147
peak=    3.662 closest distance to " O   ASP A 124 " =    1.339
peak=    3.657 closest distance to " O   HOH Z  97 " =    2.005
peak=    3.652 closest distance to " CG2 THR A 220 " =    0.773
peak=    3.651 closest distance to " NH1 ARG A  14 " =    1.227
peak=    3.650 closest distance to " O   HOH Z 406 " =    1.423
peak=    3.644 closest distance to " CG AARG A 275 " =    1.077
peak=    3.638 closest distance to " OE1 GLN A  88 " =    0.832
peak=    3.637 closest distance to " O   HOH Z 156 " =    3.225
peak=    3.636 closest distance to " O   HOH Z  57 " =    2.382
peak=    3.635 closest distance to " CB  ASN A 148 " =    1.317
peak=    3.629 closest distance to " CZ  PHE A 218 " =    1.131
peak=    3.628 closest distance to " N   TYR A  15 " =    0.917
peak=    3.627 closest distance to " CG  LEU A 228 " =    1.320
peak=    3.621 closest distance to " CA  VAL A  41 " =    0.798
peak=    3.609 closest distance to " CA  GLY A  23 " =    0.882
peak=    3.608 closest distance to " O   HOH Z 245 " =    1.501
peak=    3.605 closest distance to " O   HOH Z  63 " =    1.859
peak=    3.591 closest distance to " O   HOH Z 316 " =    3.020
peak=    3.590 closest distance to " NH2BARG A 102 " =    1.054
peak=    3.590 closest distance to " OG  SER A 245 " =    1.516
peak=    3.586 closest distance to " CB  SER A  62 " =    0.909
peak=    3.582 closest distance to " CD  GLN A  73 " =    0.974
peak=    3.581 closest distance to " CD ALYS A 290 " =    1.149
peak=    3.578 closest distance to " O   HOH Z 363 " =    1.087
peak=    3.578 closest distance to " N   ASP A 298 " =    0.933
peak=    3.577 closest distance to " O   HOH Z 146 " =    1.712
peak=    3.575 closest distance to " O   HOH Z 209 " =    2.126
peak=    3.575 closest distance to " O   HOH Z 327 " =    1.694
peak=    3.574 closest distance to " O   HOH Z 146 " =    1.599
peak=    3.573 closest distance to " O   HOH Z 149 " =    1.984
peak=    3.571 closest distance to " OG1 THR A 294 " =    2.413
peak=    3.561 closest distance to " CB  GLN A  73 " =    1.125
peak=    3.555 closest distance to " O   HOH Z 116 " =    3.007
peak=    3.548 closest distance to " O   HOH Z 420 " =    5.227
peak=    3.547 closest distance to " CB  ASN A 187 " =    1.097
peak=    3.544 closest distance to " O   HOH Z 369 " =    1.804
peak=    3.542 closest distance to " O   HOH Z 339 " =    1.288
peak=    3.542 closest distance to " NH2 ARG A 156 " =    1.218
peak=    3.541 closest distance to " O   HOH Z 185 " =    1.735
peak=    3.522 closest distance to " CB  VAL A 202 " =    1.388
peak=    3.516 closest distance to " O   HOH Z 426 " =    3.413
peak=    3.514 closest distance to " O   HOH Z 227 " =    1.736
peak=    3.510 closest distance to " O   HOH Z 234 " =    1.830
peak=    3.501 closest distance to " CA  MET A  40 " =    1.165
peak=    3.494 closest distance to " O   HOH Z 162 " =    1.871
peak=    3.491 closest distance to " CD  ARG A 159 " =    0.799
peak=    3.490 closest distance to " O   HOH Z  52 " =    1.445
peak=    3.479 closest distance to " O   ALA A 165 " =    1.288
peak=    3.470 closest distance to " OG ASER A 134 " =    1.437
peak=    3.468 closest distance to " OE1 GLN A  73 " =    1.416
peak=    3.467 closest distance to " SD  MET A 185 " =    1.258
peak=    3.467 closest distance to " O   HOH Z 184 " =    1.306
peak=    3.461 closest distance to " CB  VAL A 265 " =    1.317
peak=    3.460 closest distance to " OG  SER A  62 " =    3.073
peak=    3.457 closest distance to " CB  GLU A 277 " =    0.980
peak=    3.455 closest distance to " CG2AVAL A 121 " =    1.828
peak=    3.450 closest distance to " O   HOH Z 236 " =    1.858
peak=    3.447 closest distance to " CD1 LEU A 222 " =    0.917
peak=    3.445 closest distance to " CB  TRP A 266 " =    0.990
peak=    3.444 closest distance to " CB  GLU A 128 " =    1.115
peak=    3.442 closest distance to " N   GLY A  75 " =    1.028
peak=    3.442 closest distance to " CA  ILE A 106 " =    0.806
peak=    3.441 closest distance to " O   HOH Z 359 " =    1.859
peak=    3.441 closest distance to " CA  THR A 294 " =    1.713
peak=    3.440 closest distance to " CA  SER A  87 " =    0.841
peak=    3.437 closest distance to " O   HOH Z  48 " =    1.854
peak=    3.435 closest distance to " CD  ARG A 269 " =    0.864
peak=    3.428 closest distance to " O   HOH Z  78 " =    2.536
peak=    3.426 closest distance to " C   VAL A 265 " =    1.130
peak=    3.419 closest distance to " O   HOH Z 240 " =    2.439
peak=    3.417 closest distance to " CB  PRO A  54 " =    1.323
peak=    3.415 closest distance to " O   HOH Z   1 " =    3.106
peak=    3.411 closest distance to " O   HOH Z 132 " =    2.534
peak=    3.408 closest distance to " O   LYS A 289 " =    1.006
peak=    3.405 closest distance to " O   HOH Z 163 " =    1.746
peak=    3.404 closest distance to " O   HOH Z 387 " =    2.697
peak=    3.401 closest distance to " O   HOH Z 261 " =    1.862
peak=    3.401 closest distance to " O   HOH Z 265 " =    2.171
peak=    3.401 closest distance to " CG2 THR A 251 " =    1.288
peak=    3.398 closest distance to " O   HOH Z 353 " =    1.434
peak=    3.393 closest distance to " N   ASN A  39 " =    1.233
peak=    3.393 closest distance to " O   HOH Z 409 " =    4.207
peak=    3.392 closest distance to " NH1AARG A 145 " =    1.069
peak=    3.392 closest distance to " O   HOH Z  66 " =    1.680
peak=    3.392 closest distance to " C   SER A  32 " =    1.108
peak=    3.387 closest distance to " O   HOH Z 280 " =    2.816
peak=    3.384 closest distance to " CA  ASP A 191 " =    0.812
peak=    3.379 closest distance to " CD  ARG A 195 " =    1.139
peak=    3.379 closest distance to " CD  PRO A  54 " =    1.021
peak=    3.378 closest distance to " CB  GLU A 175 " =    1.327
peak=    3.376 closest distance to " NZ  LYS A 181 " =    0.937
peak=    3.375 closest distance to " O   HOH Z  61 " =    1.421
peak=    3.375 closest distance to " CB  TRP A 150 " =    1.077
peak=    3.371 closest distance to " CD  LYS A 289 " =    1.088
peak=    3.368 closest distance to " CA  GLU A 152 " =    0.958
peak=    3.366 closest distance to " O   HOH Z 368 " =    1.111
peak=    3.362 closest distance to " CG2 VAL A 296 " =    1.593
peak=    3.362 closest distance to " O   HOH Z  62 " =    2.055
peak=    3.360 closest distance to " CB  GLU A 152 " =    1.086
peak=    3.358 closest distance to " CB  SER A  28 " =    1.042
peak=    3.355 closest distance to " O   HOH Z 203 " =    1.704
peak=    3.353 closest distance to " CB  GLN A 194 " =    0.829
peak=    3.349 closest distance to " O   SER A  87 " =    2.486
peak=    3.347 closest distance to " O   HOH Z 273 " =    2.822
peak=    3.346 closest distance to " CD  ARG A 138 " =    1.300
peak=    3.344 closest distance to " O   HOH Z 139 " =    4.658
peak=    3.343 closest distance to " O   HOH Z 414 " =    1.596
peak=    3.343 closest distance to " CD1 TRP A 274 " =    1.012
peak=    3.337 closest distance to " NZ  LYS A 117 " =    2.810
peak=    3.332 closest distance to " O   HOH Z 437 " =    2.436
peak=    3.330 closest distance to " O   HOH Z 336 " =    1.645
peak=    3.330 closest distance to " CB  TYR A  30 " =    0.991
peak=    3.328 closest distance to " O   HOH Z 403 " =    1.929
peak=    3.327 closest distance to " N   LYS A 166 " =    0.840
peak=    3.325 closest distance to " CB  GLN A  58 " =    1.008
peak=    3.325 closest distance to " CB  ALA A 256 " =    1.223
peak=    3.323 closest distance to " CG2 VAL A  78 " =    1.084
peak=    3.320 closest distance to " O   HOH Z  66 " =    2.122
peak=    3.318 closest distance to " O   HOH Z 196 " =    2.263
peak=    3.315 closest distance to " CG2 VAL A 197 " =    1.353
peak=    3.314 closest distance to " CG  PRO A 243 " =    1.224
peak=    3.314 closest distance to " O   HOH Z 368 " =    2.950
peak=    3.314 closest distance to " O   HOH Z 154 " =    2.373
peak=    3.313 closest distance to " O   HOH Z 189 " =    2.655
peak=    3.312 closest distance to " O   HOH Z 438 " =    2.418
peak=    3.307 closest distance to " O   HOH Z 126 " =    2.218
peak=    3.305 closest distance to " O   HOH Z 393 " =    3.777
peak=    3.305 closest distance to " CG1 ILE A  49 " =    1.776
peak=    3.305 closest distance to " ND2 ASN A  45 " =    1.480
peak=    3.303 closest distance to " CG  MET A 185 " =    0.994
peak=    3.303 closest distance to " CE BMET A  47 " =    1.423
peak=    3.302 closest distance to " O   GLY A  23 " =    2.448
peak=    3.301 closest distance to " CB  MET A  47 " =    1.097
peak=    3.298 closest distance to " OG BSER A 258 " =    2.781
peak=    3.294 closest distance to " CA  ALA A  51 " =    1.114
peak=    3.291 closest distance to " O   HOH Z 388 " =    1.033
peak=    3.283 closest distance to " O   PHE A 155 " =    1.116
peak=    3.282 closest distance to " O   HOH Z 281 " =    4.244
peak=    3.280 closest distance to " O   HOH Z 225 " =    2.062
peak=    3.280 closest distance to " CB  ALA A  71 " =    1.258
peak=    3.278 closest distance to " CD2 TRP A 179 " =    1.257
peak=    3.278 closest distance to " O   HOH Z 257 " =    2.401
peak=    3.275 closest distance to " O   HOH Z 359 " =    1.359
peak=    3.273 closest distance to " O   HOH Z 193 " =    1.155
peak=    3.272 closest distance to " CB  PRO A 243 " =    1.170
peak=    3.272 closest distance to " O   HOH Z  85 " =    2.305
peak=    3.272 closest distance to " O   HOH Z 435 " =    2.773
peak=    3.272 closest distance to " O   HOH Z  30 " =    1.545
peak=    3.270 closest distance to " CA  GLN A 183 " =    1.822
peak=    3.269 closest distance to " CB  ILE A 199 " =    1.106
peak=    3.264 closest distance to " O   HOH Z 417 " =    1.294
peak=    3.264 closest distance to " CA  ILE A  33 " =    1.497
peak=    3.262 closest distance to " CB  LEU A 261 " =    1.090
peak=    3.260 closest distance to " O   HOH Z 222 " =    2.930
peak=    3.251 closest distance to " O   ALA A 292 " =    1.499
peak=    3.250 closest distance to " O   ALA A 291 " =    1.578
peak=    3.247 closest distance to " O   HOH Z 436 " =    2.181
peak=    3.245 closest distance to " O   HOH Z 334 " =    1.546
peak=    3.245 closest distance to " CA  ASN A 127 " =    1.134
peak=    3.245 closest distance to " CB  ASN A  39 " =    0.728
peak=    3.245 closest distance to " CA  ARG A 195 " =    1.479
peak=    3.239 closest distance to " C   GLY A  80 " =    1.181
peak=    3.237 closest distance to " O   HOH Z  89 " =    3.588
peak=    3.236 closest distance to " ND1 HIS A  81 " =    1.489
peak=    3.232 closest distance to " CG  LEU A 167 " =    1.142
peak=    3.231 closest distance to " O   HOH Z   6 " =    2.311
peak=    3.227 closest distance to " O   HOH Z 434 " =    3.143
peak=    3.226 closest distance to " O   HOH Z 408 " =    1.831
peak=    3.226 closest distance to " O   HOH Z 327 " =    2.874
peak=    3.224 closest distance to " CA  VAL A 126 " =    0.770
peak=    3.214 closest distance to " CA  ALA A 160 " =    0.988
peak=    3.213 closest distance to " O   ILE A 106 " =    1.790
peak=    3.210 closest distance to " CA  ALA A 248 " =    1.162
peak=    3.208 closest distance to " NZ  LYS A 166 " =    3.199
peak=    3.206 closest distance to " CD ALYS A 290 " =    1.263
peak=    3.203 closest distance to " O   HOH Z 277 " =    2.729
peak=    3.192 closest distance to " O   HOH Z 145 " =    2.520
peak=    3.190 closest distance to " OD2 ASP A 171 " =    1.343
peak=    3.187 closest distance to " CG  GLN A  11 " =    1.061
peak=    3.185 closest distance to " O   HOH Z 380 " =    2.001
peak=    3.181 closest distance to " CZ3 TRP A  85 " =    0.966
peak=    3.179 closest distance to " O   HOH Z 428 " =    3.887
peak=    3.178 closest distance to " CB  TYR A 169 " =    0.760
peak=    3.170 closest distance to " CA  ALA A 100 " =    1.246
peak=    3.164 closest distance to " O   HOH Z  47 " =    1.700
peak=    3.164 closest distance to " CA  ARG A 139 " =    1.445
peak=    3.157 closest distance to " O   HOH Z 104 " =    3.104
peak=    3.156 closest distance to " O   HOH Z 403 " =    1.466
peak=    3.156 closest distance to " O   HOH Z 311 " =    4.584
peak=    3.154 closest distance to " CB  GLU A 236 " =    1.168
peak=    3.154 closest distance to " O   GLU A   2 " =    1.815
peak=    3.152 closest distance to " CG2 THR A  42 " =    0.874
peak=    3.150 closest distance to " CD2 LEU A 255 " =    1.296
peak=    3.144 closest distance to " O   HOH Z  54 " =    1.654
peak=    3.135 closest distance to " CZ3 TRP A  92 " =    1.211
peak=    3.132 closest distance to " N   TYR A 247 " =    1.342
peak=    3.129 closest distance to " O   GLN A 278 " =    1.182
peak=    3.128 closest distance to " CB  THR A  31 " =    1.406
peak=    3.122 closest distance to " O   HOH Z 435 " =    1.979
peak=    3.119 closest distance to " CE1 PHE A 208 " =    1.055
peak=    3.119 closest distance to " O   THR A 251 " =    1.403
peak=    3.117 closest distance to " CG  LYS A 166 " =    1.425
peak=    3.106 closest distance to " CD  ARG A  56 " =    1.372
peak=    3.102 closest distance to " O   HOH Z  48 " =    2.706
peak=    3.102 closest distance to " O   HOH Z  88 " =    3.194
peak=    3.086 closest distance to " CB  LYS A  76 " =    0.866
peak=    3.084 closest distance to " CB  TRP A 179 " =    1.951
peak=    3.083 closest distance to " CB  ARG A 190 " =    1.719
peak=    3.075 closest distance to " O   HOH Z 423 " =    2.951
peak=    3.075 closest distance to " O   HOH Z 248 " =    1.936
peak=    3.074 closest distance to " O   HOH Z 423 " =    1.705
peak=    3.071 closest distance to " CD2 LEU A 297 " =    0.892
peak=    3.061 closest distance to " O   HOH Z 149 " =    1.493
peak=    3.052 closest distance to " O   HOH Z  63 " =    2.598
peak=    3.050 closest distance to " CE1 TYR A  30 " =    0.974
peak=    3.047 closest distance to " CD  LYS A 119 " =    1.996

                           ----------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: 0.495 - 5.641
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 224 from: 228
   mapped sites are within: 0.710 - 5.641

peak=   -4.496 closest distance to " O   HOH Z 166 " =    1.565
peak=   -4.394 closest distance to " CG2BVAL A  41 " =    2.255
peak=   -4.363 closest distance to " O   HOH Z 426 " =    0.872
peak=   -4.300 closest distance to " CA  SER A 164 " =    1.894
peak=   -4.258 closest distance to " CG2 VAL A 230 " =    0.984
peak=   -4.244 closest distance to " CB  ALA A 291 " =    2.483
peak=   -4.233 closest distance to " O   HOH Z 184 " =    0.881
peak=   -4.226 closest distance to " NH2 ARG A  66 " =    1.071
peak=   -4.212 closest distance to " C   ASN A 285 " =    2.463
peak=   -4.201 closest distance to " CD1 PHE A  59 " =    1.938
peak=   -4.192 closest distance to " O   HOH Z 151 " =    1.033
peak=   -4.180 closest distance to " O   HOH Z  37 " =    1.307
peak=   -4.146 closest distance to " O   HOH Z 400 " =    0.818
peak=   -4.124 closest distance to " O   HOH Z 210 " =    0.858
peak=   -4.099 closest distance to " CA  ASP A 298 " =    1.091
peak=   -4.079 closest distance to " CG  ASP A 231 " =    0.792
peak=   -4.066 closest distance to " O   HOH Z 155 " =    1.546
peak=   -4.024 closest distance to " O   HOH Z  52 " =    2.102
peak=   -4.023 closest distance to " O   HOH Z 290 " =    0.982
peak=   -4.002 closest distance to " OXT GLY A 302 " =    2.967
peak=   -3.999 closest distance to " O   HOH Z 401 " =    1.473
peak=   -3.949 closest distance to " O   HOH Z  46 " =    0.918
peak=   -3.934 closest distance to " O   HOH Z 132 " =    1.291
peak=   -3.888 closest distance to " CB  LEU A 167 " =    2.091
peak=   -3.880 closest distance to " CA  TYR A  68 " =    2.723
peak=   -3.879 closest distance to " CG2 VAL A 296 " =    1.050
peak=   -3.844 closest distance to " O   HOH Z 120 " =    0.815
peak=   -3.842 closest distance to " CD2 LEU A 237 " =    2.612
peak=   -3.828 closest distance to " CG1 VAL A 112 " =    2.406
peak=   -3.815 closest distance to " CG  ARG A 138 " =    1.097
peak=   -3.812 closest distance to " OH  TYR A 169 " =    0.971
peak=   -3.810 closest distance to " O   HOH Z 414 " =    2.060
peak=   -3.805 closest distance to " CG2 THR A 221 " =    2.441
peak=   -3.804 closest distance to " O   HOH Z 411 " =    4.927
peak=   -3.803 closest distance to " O   HOH Z 103 " =    2.126
peak=   -3.803 closest distance to " O   HOH Z 109 " =    3.494
peak=   -3.802 closest distance to " CD  GLN A 223 " =    1.363
peak=   -3.790 closest distance to " O   HOH Z  60 " =    1.443
peak=   -3.789 closest distance to " O   TYR A  15 " =    1.535
peak=   -3.780 closest distance to " O   HOH Z  15 " =    1.540
peak=   -3.769 closest distance to " CD  ARG A  14 " =    3.322
peak=   -3.767 closest distance to " OD1 ASN A 301 " =    0.836
peak=   -3.760 closest distance to " CG  GLU A   2 " =    1.439
peak=   -3.757 closest distance to " O   HOH Z  49 " =    0.722
peak=   -3.753 closest distance to " O   VAL A 121 " =    0.907
peak=   -3.743 closest distance to " O   HOH Z 423 " =    1.105
peak=   -3.737 closest distance to " CA  ASN A 127 " =    1.012
peak=   -3.737 closest distance to " CA  GLY A 203 " =    2.360
peak=   -3.734 closest distance to " OG  SER A  26 " =    1.398
peak=   -3.730 closest distance to " CB  SER A 146 " =    2.082
peak=   -3.727 closest distance to " O   HOH Z  17 " =    1.244
peak=   -3.716 closest distance to " N   ARG A 275 " =    1.046
peak=   -3.694 closest distance to " N   THR A 235 " =    1.285
peak=   -3.694 closest distance to " O   HOH Z 407 " =    1.589
peak=   -3.694 closest distance to " O   HOH Z 137 " =    1.439
peak=   -3.690 closest distance to " O   HOH Z 252 " =    1.174
peak=   -3.689 closest distance to " CD  GLN A  77 " =    0.897
peak=   -3.688 closest distance to " O   HOH Z 275 " =    1.613
peak=   -3.682 closest distance to " OG1 THR A  82 " =    1.942
peak=   -3.678 closest distance to " CD2 PHE A  61 " =    1.938
peak=   -3.675 closest distance to " O   HOH Z   5 " =    1.656
peak=   -3.671 closest distance to " N   ALA A 226 " =    2.132
peak=   -3.663 closest distance to " O   HOH Z 185 " =    2.453
peak=   -3.656 closest distance to " O   HOH Z 351 " =    1.660
peak=   -3.654 closest distance to " O   HOH Z 196 " =    2.570
peak=   -3.654 closest distance to " CG  PRO A 243 " =    1.590
peak=   -3.639 closest distance to " O   HOH Z 377 " =    0.710
peak=   -3.625 closest distance to " O   HOH Z 113 " =    2.181
peak=   -3.617 closest distance to " CD  GLU A 236 " =    0.971
peak=   -3.616 closest distance to " O   GLY A 118 " =    2.204
peak=   -3.593 closest distance to " CA  SER A 276 " =    1.451
peak=   -3.591 closest distance to " O   HOH Z 369 " =    2.311
peak=   -3.591 closest distance to " OG  SER A  97 " =    2.225
peak=   -3.591 closest distance to " CE  MET A 105 " =    2.148
peak=   -3.587 closest distance to " CB  ALA A 161 " =    2.653
peak=   -3.582 closest distance to " O   HOH Z 388 " =    1.688
peak=   -3.581 closest distance to " O   SER A  95 " =    1.929
peak=   -3.578 closest distance to " CG2 THR A 279 " =    5.641
peak=   -3.559 closest distance to " O   HOH Z  39 " =    1.814
peak=   -3.556 closest distance to " OE1 GLN A  88 " =    1.179
peak=   -3.556 closest distance to " O   HOH Z 234 " =    4.092
peak=   -3.546 closest distance to " CD2 PHE A  59 " =    2.394
peak=   -3.545 closest distance to " O   HOH Z 151 " =    1.626
peak=   -3.527 closest distance to " O   HOH Z 396 " =    1.548
peak=   -3.527 closest distance to " O   HOH Z 407 " =    1.275
peak=   -3.524 closest distance to " CD1 TYR A 247 " =    2.208
peak=   -3.520 closest distance to " OD1 ASN A 148 " =    1.471
peak=   -3.517 closest distance to " CA  VAL A 197 " =    0.985
peak=   -3.516 closest distance to " O   GLN A  11 " =    1.024
peak=   -3.501 closest distance to " ND2 ASN A  60 " =    1.664
peak=   -3.494 closest distance to " O   HOH Z  71 " =    1.222
peak=   -3.493 closest distance to " CB  ALA A  10 " =    2.062
peak=   -3.492 closest distance to " ND2 ASN A  60 " =    1.463
peak=   -3.489 closest distance to " O   HOH Z   7 " =    1.504
peak=   -3.479 closest distance to " CD1 LEU A 228 " =    2.505
peak=   -3.468 closest distance to " N   GLN A  58 " =    1.627
peak=   -3.463 closest distance to " CG  ARG A 269 " =    2.405
peak=   -3.462 closest distance to " O   SER A 271 " =    2.214
peak=   -3.452 closest distance to " NH2BARG A 145 " =    2.463
peak=   -3.448 closest distance to " N   SER A 134 " =    1.287
peak=   -3.448 closest distance to " SG  CYS A 168 " =    1.214
peak=   -3.447 closest distance to " CG  GLN A  88 " =    0.924
peak=   -3.443 closest distance to " O   HOH Z  38 " =    1.292
peak=   -3.441 closest distance to " O   HOH Z 233 " =    2.386
peak=   -3.437 closest distance to " CG2 ILE A  49 " =    2.647
peak=   -3.436 closest distance to " C   THR A 279 " =    1.108
peak=   -3.433 closest distance to " O   HOH Z 120 " =    1.549
peak=   -3.430 closest distance to " O   HOH Z 200 " =    1.403
peak=   -3.427 closest distance to " O   HOH Z 198 " =    1.294
peak=   -3.426 closest distance to " OE2 GLU A 277 " =    2.771
peak=   -3.423 closest distance to " CE2 TRP A  85 " =    1.116
peak=   -3.422 closest distance to " O   THR A  18 " =    1.564
peak=   -3.417 closest distance to " O   HOH Z 108 " =    2.254
peak=   -3.410 closest distance to " N   GLY A  17 " =    1.823
peak=   -3.408 closest distance to " O   HOH Z  19 " =    2.245
peak=   -3.404 closest distance to " C   ALA A 165 " =    1.981
peak=   -3.403 closest distance to " CB  ASP A 162 " =    2.579
peak=   -3.398 closest distance to " CD2 HIS A 115 " =    0.945
peak=   -3.391 closest distance to " O   HOH Z  93 " =    1.902
peak=   -3.384 closest distance to " O   HOH Z  91 " =    2.136
peak=   -3.384 closest distance to " O   HOH Z  98 " =    1.924
peak=   -3.384 closest distance to " ND2 ASN A  39 " =    1.302
peak=   -3.381 closest distance to " OD2 ASP A 171 " =    2.209
peak=   -3.378 closest distance to " N   ASP A 272 " =    1.222
peak=   -3.377 closest distance to " O   HOH Z  55 " =    2.586
peak=   -3.368 closest distance to " O   HOH Z 402 " =    1.227
peak=   -3.367 closest distance to " O   HOH Z  56 " =    1.541
peak=   -3.364 closest distance to " O   HOH Z 222 " =    1.307
peak=   -3.364 closest distance to " OG  SER A  87 " =    1.602
peak=   -3.362 closest distance to " CG  TRP A 266 " =    2.025
peak=   -3.357 closest distance to " NH1 ARG A 195 " =    0.980
peak=   -3.357 closest distance to " O   HOH Z 246 " =    1.040
peak=   -3.356 closest distance to " O   HOH Z 174 " =    1.999
peak=   -3.355 closest distance to " NE2 GLN A  58 " =    3.641
peak=   -3.347 closest distance to " O   HOH Z 231 " =    1.410
peak=   -3.345 closest distance to " CA  ALA A 137 " =    2.708
peak=   -3.343 closest distance to " O   HOH Z 435 " =    1.409
peak=   -3.342 closest distance to " O   HOH Z  18 " =    0.860
peak=   -3.341 closest distance to " CA  LEU A 143 " =    0.929
peak=   -3.340 closest distance to " O   HOH Z 418 " =    1.450
peak=   -3.340 closest distance to " CB  PRO A 163 " =    2.860
peak=   -3.330 closest distance to " O   LEU A 300 " =    2.515
peak=   -3.324 closest distance to " N   GLY A  75 " =    1.312
peak=   -3.323 closest distance to " O   SER A 135 " =    2.040
peak=   -3.315 closest distance to " OD2 ASP A 298 " =    0.917
peak=   -3.313 closest distance to " CG  ARG A 219 " =    2.369
peak=   -3.304 closest distance to " O   HOH Z 423 " =    2.443
peak=   -3.303 closest distance to " C   GLY A  23 " =    2.234
peak=   -3.296 closest distance to " O   PRO A 198 " =    1.293
peak=   -3.294 closest distance to " O   HOH Z 183 " =    1.654
peak=   -3.292 closest distance to " O   HOH Z  50 " =    1.139
peak=   -3.291 closest distance to " O   HOH Z 427 " =    1.635
peak=   -3.288 closest distance to " O   HOH Z 311 " =    3.200
peak=   -3.287 closest distance to " CE2 TYR A  30 " =    2.610
peak=   -3.286 closest distance to " O   HOH Z  11 " =    1.330
peak=   -3.280 closest distance to " O   HOH Z 120 " =    0.872
peak=   -3.273 closest distance to " CD  PRO A 243 " =    1.752
peak=   -3.269 closest distance to " O   HOH Z 430 " =    1.400
peak=   -3.268 closest distance to " C   TRP A 274 " =    1.310
peak=   -3.264 closest distance to " CD  GLN A 223 " =    0.808
peak=   -3.257 closest distance to " O   TRP A 179 " =    1.733
peak=   -3.253 closest distance to " CB  ALA A 291 " =    2.472
peak=   -3.251 closest distance to " CE  LYS A 119 " =    1.785
peak=   -3.249 closest distance to " O   HOH Z 422 " =    1.273
peak=   -3.247 closest distance to " CB  ALA A 114 " =    2.481
peak=   -3.246 closest distance to " O   VAL A 174 " =    1.877
peak=   -3.238 closest distance to " O   ALA A 256 " =    1.615
peak=   -3.238 closest distance to " OG1 THR A   4 " =    1.559
peak=   -3.238 closest distance to " OD2 ASP A 171 " =    1.861
peak=   -3.237 closest distance to " O   ALA A  34 " =    2.117
peak=   -3.236 closest distance to " CG2AVAL A  41 " =    2.886
peak=   -3.236 closest distance to " O   HOH Z 227 " =    0.779
peak=   -3.235 closest distance to " O   HOH Z  58 " =    0.934
peak=   -3.235 closest distance to " O   HOH Z 124 " =    1.441
peak=   -3.234 closest distance to " NE  ARG A 138 " =    1.767
peak=   -3.232 closest distance to " O   HOH Z 136 " =    2.387
peak=   -3.229 closest distance to " O   HOH Z 171 " =    2.713
peak=   -3.229 closest distance to " NE2 GLN A 103 " =    1.835
peak=   -3.226 closest distance to " CD  GLN A  73 " =    0.780
peak=   -3.222 closest distance to " N   ALA A  43 " =    2.682
peak=   -3.220 closest distance to " O   HOH Z 100 " =    0.937
peak=   -3.218 closest distance to " O   HOH Z 111 " =    1.212
peak=   -3.203 closest distance to " O   HOH Z 283 " =    2.352
peak=   -3.202 closest distance to " O   HOH Z  22 " =    2.410
peak=   -3.201 closest distance to " CH2 TRP A 150 " =    1.165
peak=   -3.193 closest distance to " CG2 ILE A  20 " =    3.048
peak=   -3.191 closest distance to " CB  ALA A  43 " =    2.541
peak=   -3.190 closest distance to " OD1 ASP A 298 " =    2.281
peak=   -3.188 closest distance to " O   HOH Z 422 " =    1.773
peak=   -3.184 closest distance to " O   MET A  47 " =    2.596
peak=   -3.183 closest distance to " CG1 VAL A 296 " =    1.287
peak=   -3.178 closest distance to " CD2 LEU A 237 " =    2.799
peak=   -3.175 closest distance to " O   HOH Z 435 " =    2.607
peak=   -3.172 closest distance to " CD2 TYR A 293 " =    1.824
peak=   -3.170 closest distance to " C   THR A 264 " =    1.498
peak=   -3.167 closest distance to " O   HOH Z 323 " =    1.094
peak=   -3.158 closest distance to " O   HOH Z 105 " =    3.172
peak=   -3.156 closest distance to " O   HOH Z  92 " =    1.319
peak=   -3.153 closest distance to " CD2 LEU A 167 " =    1.874
peak=   -3.141 closest distance to " NH2 ARG A  36 " =    1.184
peak=   -3.140 closest distance to " NE  ARG A  24 " =    1.004
peak=   -3.135 closest distance to " CG  LYS A 166 " =    2.189
peak=   -3.135 closest distance to " N   SER A   3 " =    2.581
peak=   -3.134 closest distance to " O   HOH Z  43 " =    1.659
peak=   -3.128 closest distance to " C   ALA A 158 " =    1.207
peak=   -3.124 closest distance to " OG ASER A 134 " =    1.277
peak=   -3.122 closest distance to " O   HOH Z 298 " =    3.365
peak=   -3.118 closest distance to " CE3 TRP A 150 " =    2.362
peak=   -3.111 closest distance to " O   TRP A  92 " =    2.091
peak=   -3.110 closest distance to " NE2 GLN A 278 " =    2.516
peak=   -3.109 closest distance to " NH1 ARG A 195 " =    2.590
peak=   -3.107 closest distance to " O   HOH Z  24 " =    1.870
peak=   -3.101 closest distance to " CD2 LEU A 255 " =    1.732
peak=   -3.099 closest distance to " O   HOH Z 259 " =    4.357
peak=   -3.098 closest distance to " N   GLY A 262 " =    2.072
peak=   -3.091 closest distance to " O   VAL A 197 " =    1.405
peak=   -3.072 closest distance to " O   HOH Z 263 " =    3.331
peak=   -3.065 closest distance to " O   HOH Z 380 " =    4.022
peak=   -3.064 closest distance to " CE3 TRP A 179 " =    2.419
peak=   -3.062 closest distance to " O   HOH Z 307 " =    1.878
peak=   -3.050 closest distance to " O   HOH Z 119 " =    2.646
peak=   -3.048 closest distance to " CA  GLU A 277 " =    1.325
peak=   -3.046 closest distance to " CE  MET A  93 " =    1.306
peak=   -3.039 closest distance to " O   HOH Z 151 " =    1.623

================= 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    :  0.4965 0.4822   6.299998e+00   6.281497e+00
   1_bss:  0.4891 0.4757   6.296033e+00   6.276643e+00
   1_xyz:  0.4274 0.4405   6.223285e+00   6.239269e+00
   1_adp:  0.3858 0.4261   6.166618e+00   6.224429e+00
   1_occ:  0.3855 0.4258   6.165807e+00   6.224423e+00
   2_bss:  0.3832 0.4214   6.167591e+00   6.224357e+00
   2_xyz:  0.3164 0.3863   6.039046e+00   6.160966e+00
   2_adp:  0.3037 0.3781   6.017579e+00   6.148085e+00
   2_occ:  0.3034 0.3784   6.017299e+00   6.148280e+00
   3_bss:  0.3033 0.3782   6.018404e+00   6.148764e+00
   3_xyz:  0.2512 0.3092   5.842266e+00   5.992034e+00
   3_adp:  0.2283 0.2932   5.781251e+00   5.954287e+00
   3_occ:  0.2280 0.2927   5.780613e+00   5.953533e+00
   4_bss:  0.2279 0.2923   5.779726e+00   5.951539e+00
   4_xyz:  0.1816 0.2356   5.561991e+00   5.764451e+00
   4_adp:  0.1673 0.2151   5.488588e+00   5.689022e+00
   4_occ:  0.1672 0.2151   5.488322e+00   5.688969e+00
   5_bss:  0.1672 0.2158   5.490351e+00   5.690278e+00
   5_xyz:  0.1399 0.1872   5.335332e+00   5.554355e+00
   5_adp:  0.1338 0.1817   5.301940e+00   5.524260e+00
   5_occ:  0.1337 0.1817   5.301632e+00   5.524197e+00
   5_bss:  0.1343 0.1822   5.304003e+00   5.524386e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  20.000   6.217  11.776   6.584   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.217  11.776   6.584   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.217  11.776   6.584   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.217  11.776   6.584   0.000   0.000   0.000
   2_bss:  0.292  33.435   2.783   6.976   3.740   0.000   0.000   0.000
   2_xyz:  0.292  33.435   2.783   6.976   3.740   0.000   0.000   0.000
   2_adp:  0.292  33.435   2.783   6.976   3.740   0.000   0.000   0.000
   2_occ:  0.292  33.435   2.783   6.976   3.740   0.000   0.000   0.000
   3_bss:  0.312  53.091   2.214   4.985   2.719   0.000   0.000   0.000
   3_xyz:  0.312  53.091   2.214   4.985   2.719   0.000   0.000   0.000
   3_adp:  0.312  53.091   2.214   4.985   2.719   0.000   0.000   0.000
   3_occ:  0.312  53.091   2.214   4.985   2.719   0.000   0.000   0.000
   4_bss:  0.327  66.466   1.610   3.692   2.186   0.000   0.000   0.000
   4_xyz:  0.327  66.466   1.610   3.692   2.186   0.000   0.000   0.000
   4_adp:  0.327  66.466   1.610   3.692   2.186   0.000   0.000   0.000
   4_occ:  0.327  66.466   1.610   3.692   2.186   0.000   0.000   0.000
   5_bss:  0.329  65.243   1.173   2.633   2.038   0.000   0.000   0.000
   5_xyz:  0.329  65.243   1.173   2.633   2.038   0.000   0.000   0.000
   5_adp:  0.329  65.243   1.173   2.633   2.038   0.000   0.000   0.000
   5_occ:  0.329  65.243   1.173   2.633   2.038   0.000   0.000   0.000
   5_bss:  0.324  62.177  -0.678   0.483   0.195   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  60.299 0.3900  0.4530    74587.822
   1_bss:  60.328 0.3880  0.5644    72427.340
   1_xyz:  52.574 0.4873  0.7000    59430.732
   1_adp:  49.667 0.5238  0.8107    54387.262
   1_occ:  49.603 0.5246  0.8114    54301.555
   2_bss:  49.312 0.5282  0.7237    54049.392
   2_xyz:  43.952 0.5938  0.8128    43836.555
   2_adp:  42.543 0.6112  0.8274    41788.264
   2_occ:  42.545 0.6112  0.8268    41801.829
   3_bss:  42.428 0.6127  0.7975    41722.884
   3_xyz:  32.595 0.7283  0.9167    26074.046
   3_adp:  30.746 0.7493  0.9260    23588.380
   3_occ:  30.717 0.7496  0.9261    23545.817
   4_bss:  30.608 0.7507  0.9017    23342.998
   4_xyz:  23.614 0.8249  0.9629    14448.119
   4_adp:  21.188 0.8498  0.9733    12192.595
   4_occ:  21.180 0.8499  0.9734    12203.636
   5_bss:  21.176 0.8501  0.9556    12234.875
   5_xyz:  17.807 0.8820  0.9751     9006.757
   5_adp:  17.029 0.8895  0.9747     8572.495
   5_occ:  17.021 0.8896  0.9748     8582.600
   5_bss:  17.033 0.8895  0.9618     8592.223
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.092   5.4150e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.092   5.4150e+01
   1_xyz:   1.751  0.013  0.109 18.220  0.007  4.123   1.5086e-01
   1_adp:   1.751  0.013  0.109 18.220  0.007  4.123   1.5086e-01
   1_occ:   1.751  0.013  0.109 18.220  0.007  4.123   1.5086e-01
   2_bss:   1.751  0.013  0.109 18.220  0.007  4.123   1.5086e-01
   2_xyz:   1.433  0.012  0.092 16.999  0.006  4.113   1.2210e-01
   2_adp:   1.433  0.012  0.092 16.999  0.006  4.113   1.2210e-01
   2_occ:   1.433  0.012  0.092 16.999  0.006  4.113   1.2210e-01
   3_bss:   1.433  0.012  0.092 16.999  0.006  4.113   1.2210e-01
   3_xyz:   1.211  0.009  0.087 15.704  0.005  4.115   8.6408e-02
   3_adp:   1.211  0.009  0.087 15.704  0.005  4.115   8.6408e-02
   3_occ:   1.211  0.009  0.087 15.704  0.005  4.115   8.6408e-02
   4_bss:   1.211  0.009  0.087 15.704  0.005  4.115   8.6408e-02
   4_xyz:   1.169  0.009  0.080 15.711  0.004  4.131   7.9666e-02
   4_adp:   1.169  0.009  0.080 15.711  0.004  4.131   7.9666e-02
   4_occ:   1.169  0.009  0.080 15.711  0.004  4.131   7.9666e-02
   5_bss:   1.169  0.009  0.080 15.711  0.004  4.131   7.9666e-02
   5_xyz:   1.155  0.009  0.088 15.480  0.004  4.126   7.8439e-02
   5_adp:   1.155  0.009  0.088 15.480  0.004  4.126   7.8439e-02
   5_occ:   1.155  0.009  0.088 15.480  0.004  4.126   7.8439e-02
   5_bss:   1.155  0.009  0.088 15.480  0.004  4.126   7.8439e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.091   7.0186e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.091   7.0186e+00
   1_xyz:  15.382  0.123  0.521 87.477  0.051  2.175   1.0439e-01
   1_adp:  15.382  0.123  0.521 87.477  0.051  2.175   1.0439e-01
   1_occ:  15.382  0.123  0.521 87.477  0.051  2.175   1.0439e-01
   2_bss:  15.382  0.123  0.521 87.477  0.051  2.175   1.0439e-01
   2_xyz:   8.954  0.096  0.304 85.202  0.049  1.985   1.0734e-01
   2_adp:   8.954  0.096  0.304 85.202  0.049  1.985   1.0734e-01
   2_occ:   8.954  0.096  0.304 85.202  0.049  1.985   1.0734e-01
   3_bss:   8.954  0.096  0.304 85.202  0.049  1.985   1.0734e-01
   3_xyz:   7.661  0.048  0.323 77.771  0.038  2.239   8.0495e-02
   3_adp:   7.661  0.048  0.323 77.771  0.038  2.239   8.0495e-02
   3_occ:   7.661  0.048  0.323 77.771  0.038  2.239   8.0495e-02
   4_bss:   7.661  0.048  0.323 77.771  0.038  2.239   8.0495e-02
   4_xyz:   7.770  0.061  0.283 86.352  0.038  2.213   7.0664e-02
   4_adp:   7.770  0.061  0.283 86.352  0.038  2.213   7.0664e-02
   4_occ:   7.770  0.061  0.283 86.352  0.038  2.213   7.0664e-02
   5_bss:   7.770  0.061  0.283 86.352  0.038  2.213   7.0664e-02
   5_xyz:   7.580  0.053  0.563 84.302  0.032  2.162   7.9982e-02
   5_adp:   7.580  0.053  0.563 84.302  0.032  2.162   7.9982e-02
   5_occ:   7.580  0.053  0.563 84.302  0.032  2.162   7.9982e-02
   5_bss:   7.580  0.053  0.563 84.302  0.032  2.162   7.9982e-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: 108.20   0.00  14.53  72.62   0.00  12.42 108.20   0.00  26.03
   1_occ: 108.20   0.00  14.53  72.62   0.00  12.42 108.20   0.00  26.03
   2_bss: 108.20   0.00  14.53  72.62   0.00  12.42 108.20   0.00  26.03
   2_xyz: 108.20   0.00  14.53  72.62   0.00  12.42 108.20   0.00  26.03
   2_adp:  99.53   0.00  13.87  70.95   0.00  11.37  99.53   0.00  27.48
   2_occ:  99.53   0.00  13.87  70.95   0.00  11.37  99.53   0.00  27.48
   3_bss:  99.53   0.00  13.87  70.95   0.00  11.37  99.53   0.00  27.48
   3_xyz:  99.53   0.00  13.87  70.95   0.00  11.37  99.53   0.00  27.48
   3_adp:  94.08   0.00  15.32  86.11   0.00  11.28  94.08   0.00  37.31
   3_occ:  94.08   0.00  15.32  86.11   0.00  11.28  94.08   0.00  37.31
   4_bss:  94.08   0.00  15.32  86.11   0.00  11.28  94.08   0.00  37.31
   4_xyz:  94.08   0.00  15.32  86.11   0.00  11.28  94.08   0.00  37.31
   4_adp:  93.80   0.00  14.89  91.35   0.00  10.26  93.80   1.89  40.10
   4_occ:  93.80   0.00  14.89  91.35   0.00  10.26  93.80   1.89  40.10
   5_bss:  93.80   0.00  14.89  91.35   0.00  10.26  93.80   1.89  40.10
   5_xyz:  93.80   0.00  14.89  91.35   0.00  10.26  93.80   1.89  40.10
   5_adp:  96.75   0.00  14.51  91.20   0.00   9.83  96.75   2.31  39.99
   5_occ:  96.75   0.00  14.51  91.20   0.00   9.83  96.75   2.31  39.99
   5_bss:  98.32   1.58  16.09  92.77   1.58  11.41  98.32   3.88  41.56
------------------------------------------------------------------------
 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:    1.081    0.024    0.412
   1_adp:    1.081    0.024    0.412
   1_occ:    1.081    0.024    0.412
   2_bss:    1.081    0.024    0.412
   2_xyz:    1.875    0.038    0.607
   2_adp:    1.875    0.038    0.607
   2_occ:    1.875    0.038    0.607
   3_bss:    1.875    0.038    0.607
   3_xyz:    1.672    0.061    0.732
   3_adp:    1.672    0.061    0.732
   3_occ:    1.672    0.061    0.732
   4_bss:    1.672    0.061    0.732
   4_xyz:    1.938    0.049    0.840
   4_adp:    1.938    0.049    0.840
   4_occ:    1.938    0.049    0.840
   5_bss:    1.938    0.049    0.840
   5_xyz:    2.055    0.097    0.898
   5_adp:    2.055    0.097    0.898
   5_occ:    2.055    0.097    0.898
   5_bss:    2.055    0.097    0.898
------------------------------------------------------------------------

CPU time actual refinement: 330.96


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_960/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_960/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_960/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_960/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_960/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 330.80 
  Macro-tasks:
    bulk solvent and scale       = 41.38  
    individual site refinement   = 134.87 
    weights calculation          = 31.77  
    collect and process          = 6.24   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 214.37 
  Micro-tasks:
    mask                            = 2.92   
    f_calc                          = 102.52 
    alpha_beta                      = 8.12   
    target                          = 1.11   
    gradients_wrt_atomic_parameters = 111.98 
    fmodel                         = 6.95   
    r_factors                      = 0.14   
    phase_errors                   = 10.10  
    foms                           = 0.22   
    TOTAL for micro-tasks          = 244.06 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.685 micro seconds
Total CPU time: 5.74 minutes
from_scatterers_fft:    636 calls, 102.16 s
gradients_fft:          580 calls,  99.10 s

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

# Date 2008-01-16 Time 02:50:38 PST -0800 (1200480638.58 s)
Start R-work = 0.4965, R-free = 0.4822 (no bulk solvent and anisotropic scale)
Final R-work = 0.1495, R-free = 0.1979 (no bulk solvent and anisotropic scale)

Start R-work = 0.4891, R-free = 0.4757
Final R-work = 0.1343, R-free = 0.1822