# Date 2008-01-16 Time 03:01:37 PST -0800 (1200481297.25 s)
#phil __OFF__

Command line arguments: "../1067.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 11605
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1067

-------------------------------------------------------------------------------
  PHENIX: Python-based Hierarchical ENvironment for Integrated Xtallography
  User: phzwart
-------------------------------------------------------------------------------

              phenix.refine: Macromolecular Structure Refinement

-------------------------------------------------------------------------------
Phenix developers include:
  Paul Adams, Pavel Afonine, Vicent Chen, Ian Davis, Kreshna Gopal,
  Ralf Grosse-Kunstleve, Li-Wei Hung, Robert Immormino, Tom Ioerger,
  Airlie McCoy, Erik McKee, Nigel Moriarty, Reetal Pai, Randy Read,
  Jane Richardson, David Richardson, Tod Romo, Jim Sacchettini,
  Nicholas Sauter, Jacob Smith, Laurent Storoni, Tom Terwilliger,
  Peter Zwart
Phenix home page:
  http://www.phenix-online.org/
-------------------------------------------------------------------------------

-------------------------------------------------------------------------------
Phenix components are copyrighted by:
  - Lawrence Berkeley National Laboratory
  - Los Alamos National Laboratory
  - University of Cambridge
  - Duke University
  - Texas Agricultural Experiment Station &
    Texas Engineering Experiment Station
-------------------------------------------------------------------------------

-------------------------------------------------------------------------------
Major third-party components of Phenix include:
    Python, wxwidgets, wxPython, Boost, SCons, Clipper,
    CCP4 Monomer Library, CCP4 I/O libraries, PyCifRW, FFTPACK, L-BFGS
  Enter phenix.acknowledgments for details.
-------------------------------------------------------------------------------

Processing inputs. This may take a minute or two.

Command line parameter definitions:
  refinement.modify_start_model.adp.set_b_iso = 10

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.3037, 47.8686, 84.2302, 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: 3.25, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 47.8686, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.049 1.95158
Completeness in resolution range: 0.908834
Completeness with d_max=infinity: 0.906185

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0490
                             d_min =   1.9516

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 47.8686, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.049 1.95158
Completeness in resolution range: 0.908834
Completeness with d_max=infinity: 0.906185

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0495 -  4.1774 [2263/2292]  2039   224   9.9%
  bin  2:  4.1774 -  3.3275 [2171/2194]  1952   219  10.1%
  bin  3:  3.3275 -  2.9103 [2134/2159]  1918   216  10.1%
  bin  4:  2.9103 -  2.6458 [2130/2156]  1923   207   9.7%
  bin  5:  2.6458 -  2.4571 [2100/2134]  1891   209  10.0%
  bin  6:  2.4571 -  2.3127 [2110/2138]  1897   213  10.1%
  bin  7:  2.3127 -  2.1973 [2085/2121]  1874   211  10.1%
  bin  8:  2.1973 -  2.1019 [2081/2123]  1869   212  10.2%
  bin  9:  2.1019 -  2.0212 [1963/2119]  1771   192   9.8%
  bin 10:  2.0212 -  1.9516 [ 552/2118]   496    56  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1067/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: 0.14 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:
        1.44 -     2.13: 22
        2.13 -     2.82: 922
        2.82 -     3.52: 4417
        3.52 -     4.21: 9293
        4.21 -     4.90: 13642
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.440 3.120 -x+1/2,-y+1,z-1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.512 3.040 -x+1/2,-y+1,z-1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.515 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.536 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.548 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28291 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_1067/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1067/model_refine_001.geo

CPU time processing inputs: 9.16


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.30375 47.8686 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5090   r_free= 0.5048   ksol= 0.00   Bsol= 0.00   scale= 0.768    |
|                                                                             |
| 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:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.310187                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0495 -  4.6600 0.99   1471  166 0.4245 0.4270      6.6619       6.649|
|  2:  4.6600 -  3.7171 0.99   1410  154 0.4438 0.4612      6.8578      6.9365|
|  3:  3.7171 -  3.2526 0.99   1379  148 0.4879 0.4227      6.7156      6.6829|
|  4:  3.2526 -  2.9577 0.98   1374  163 0.5090 0.4838      6.5381      6.5217|
|  5:  2.9577 -  2.7471 0.99   1379  148 0.5422 0.5573      6.3861      6.3684|
|  6:  2.7471 -  2.5860 0.99   1354  158 0.5350 0.5083      6.2882      6.1916|
|  7:  2.5860 -  2.4571 0.98   1356  138 0.5387 0.4792       6.258      6.1967|
|  8:  2.4571 -  2.3505 0.98   1346  152 0.5467 0.5816      6.1493       6.206|
|  9:  2.3505 -  2.2603 0.99   1344  150 0.5541 0.5661      6.1542      6.1305|
| 10:  2.2603 -  2.1826 0.99   1349  159 0.5319 0.5296      6.0859      6.1255|
| 11:  2.1826 -  2.1145 0.97   1345  140 0.5404 0.5439      6.0243      5.9823|
| 12:  2.1145 -  2.0542 0.98   1327  147 0.5545 0.5525      5.9274      5.9631|
| 13:  2.0542 -  2.0003 0.71    952  116 0.5555 0.5869      5.8688       5.859|
| 14:  2.0003 -  1.9516 0.17    244   20 0.5619 0.6063      5.8005      5.7093|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0495 -  4.6600  1471   166  0.65  38.68   0.78     0.68      88072.52|
|  2:  4.6600 -  3.7171  1410   154  0.63  41.11   0.85     0.70     133513.43|
|  3:  3.7171 -  3.2526  1379   148  0.50  52.19   0.79     0.62     145238.72|
|  4:  3.2526 -  2.9577  1374   163  0.38  61.26   0.77     0.49     127551.47|
|  5:  2.9577 -  2.7471  1379   148  0.31  66.95   0.70     0.40      99719.65|
|  6:  2.7471 -  2.5860  1354   158  0.32  65.87   0.71     0.39      78640.84|
|  7:  2.5860 -  2.4571  1356   138  0.33  65.17   0.72     0.39      67693.08|
|  8:  2.4571 -  2.3505  1346   152  0.28  68.87   0.70     0.35      64173.02|
|  9:  2.3505 -  2.2603  1344   150  0.19  76.10   0.72     0.23      63067.22|
| 10:  2.2603 -  2.1826  1349   159  0.10  82.62   0.74     0.12      61335.96|
| 11:  2.1826 -  2.1145  1345   140  0.08  84.29   0.76     0.10      56125.46|
| 12:  2.1145 -  2.0542  1327   147  0.09  83.40   0.71     0.13      51821.85|
| 13:  2.0542 -  2.0003   952   116  0.08  84.20   0.70     0.11      44120.04|
| 14:  2.0003 -  1.9516   244    20  0.08  84.22   0.69     0.11      38810.36|
|alpha:            min =        0.10 max =            0.70 mean =         0.37|
|beta:             min =    38810.36 max =       145238.72 mean =     83876.53|
|figures of merit: min =        0.00 max =            1.00 mean =         0.31|
|phase err.(work): min =        0.00 max =           90.00 mean =        66.48|
|phase err.(test): min =        0.00 max =           90.00 mean =        66.70|
|-----------------------------------------------------------------------------|

============================== 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 = 22.055824             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.372   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.293648              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.654   (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 |  1.081 -  1.463:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.463 -  1.845:       17 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.845 -  2.227:      128 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.227 -  2.609:      590 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.609 -  2.991:     1362 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.991 -  3.372:     2535 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.372 -  3.754:     3912 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.754 -  4.136:     5096 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.136 -  4.518:     6721 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.518 -  4.900:     7957 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.764 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.090    4.900  1.081 |       2.367 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.966)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.966)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5125   r_free= 0.5114   ksol= 0.00   Bsol= 0.00   scale= 0.740    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.310694                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5020   r_free= 0.4957   ksol= 0.30   Bsol= 20.00   scale= 0.943   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.59,9.65,7.44,0.00,0.00,0.00); trace/3= 7.89                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.97 A                  |
| x-ray target function (ml) for work reflections: 6.229311                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.330784             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.085   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.715520              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 80.955   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5020      final r-factor (work) = 0.4542          |
| start r-factor (free) = 0.4957      final r-factor (free) = 0.4797          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 108.4061 = 17.33 * 0.50 * 6.3058 + 1.00 * 53.7643                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 53.6978 = 17.33 * 0.50 * 6.1788 + 1.00 * 0.1564                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4542      final r-factor (work) = 0.4229          |
| start r-factor (free) = 0.4797      final r-factor (free) = 0.4718          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.6145 = 1.72 * 1.00 * 6.1788 + 1.00 * 0.0147                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.6991 = 1.72 * 1.00 * 6.2237 + 1.00 * 0.0222                              |
|-----------------------------------------------------------------------------|
| number of iterations = 20      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.966)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    110.95  17.19    None  None   None       |
|    all(noH): 2823   0      0.00    110.95  17.19    None  None   None       |
|    Sol.    : 438    0      0.00    110.95  26.48    None  None   None       |
|    Mac.    : 2385   0      0.00    82.22   15.49    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.095: 1063   |   5:    55.473 -  66.567:   32        |
|      1:    11.095 -  22.189:  988   |   6:    66.567 -  77.662:   17        |
|      2:    22.189 -  33.284:  469   |   7:    77.662 -  88.756:    7        |
|      3:    33.284 -  44.378:  182   |   8:    88.756 -  99.851:    0        |
|      4:    44.378 -  55.473:   63   |   9:    99.851 - 110.945:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4229 r_free = 0.4718             target_work(ml) = 6.216         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4226 r_free = 0.4725             target_work(ml) = 6.216         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4226   r_free= 0.4725   ksol= 0.30   Bsol= 20.00   scale= 1.107   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.59,9.65,7.44,0.00,0.00,0.00); trace/3= 7.89                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.215685                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4211   r_free= 0.4665   ksol= 0.32   Bsol= 40.38   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.00,5.61,4.30,0.00,0.00,0.00); trace/3= 4.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.216903                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 21.796107             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.014  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.781056              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 126.517  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4211      final r-factor (work) = 0.3518          |
| start r-factor (free) = 0.4665      final r-factor (free) = 0.4246          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 67.9527 = 21.80 * 0.50 * 6.2210 + 1.00 * 0.1561                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 67.1561 = 21.80 * 0.50 * 6.1489 + 1.00 * 0.1452                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3518      final r-factor (work) = 0.3308          |
| start r-factor (free) = 0.4246      final r-factor (free) = 0.4142          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.8236 = 0.78 * 1.00 * 6.1489 + 1.00 * 0.0210                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.7656 = 0.78 * 1.00 * 6.0840 + 1.00 * 0.0136                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.966)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    104.79  16.24    None  None   None       |
|    all(noH): 2823   0      0.00    104.79  16.24    None  None   None       |
|    Sol.    : 438    0      0.00    104.79  29.76    None  None   None       |
|    Mac.    : 2385   0      0.00    71.49   13.75    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 -  10.479: 1097   |   5:    52.393 -  62.871:   30        |
|      1:    10.479 -  20.957:  973   |   6:    62.871 -  73.350:   13        |
|      2:    20.957 -  31.436:  438   |   7:    73.350 -  83.829:    3        |
|      3:    31.436 -  41.914:  196   |   8:    83.829 -  94.307:    1        |
|      4:    41.914 -  52.393:   71   |   9:    94.307 - 104.786:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3308 r_free = 0.4142             target_work(ml) = 6.072         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3307 r_free = 0.4143             target_work(ml) = 6.071         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3307   r_free= 0.4143   ksol= 0.32   Bsol= 40.38   scale= 1.067   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.00,5.61,4.30,0.00,0.00,0.00); trace/3= 4.30                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.071419                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3285   r_free= 0.4102   ksol= 0.31   Bsol= 40.38   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.20,2.65,1.82,0.00,0.00,0.00); trace/3= 1.89                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.069425                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.707894              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.874  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.637086              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 100.140  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3285      final r-factor (work) = 0.2758          |
| start r-factor (free) = 0.4102      final r-factor (free) = 0.3456          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.5959 = 7.71 * 0.50 * 6.0847 + 1.00 * 0.1457                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.2588 = 7.71 * 0.50 * 6.0142 + 1.00 * 0.0806                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2758      final r-factor (work) = 0.2576          |
| start r-factor (free) = 0.3456      final r-factor (free) = 0.3270          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8435 = 0.64 * 1.00 * 6.0142 + 1.00 * 0.0120                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7686 = 0.64 * 1.00 * 5.8969 + 1.00 * 0.0118                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.966)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.58  16.49    None  None   None       |
|    all(noH): 2823   0      0.00    101.58  16.49    None  None   None       |
|    Sol.    : 438    0      2.85    101.58  35.42    None  None   None       |
|    Mac.    : 2385   0      0.00    88.77   13.02    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 -  10.158: 1203   |   5:    50.791 -  60.949:   61        |
|      1:    10.158 -  20.316:  833   |   6:    60.949 -  71.107:   18        |
|      2:    20.316 -  30.474:  358   |   7:    71.107 -  81.265:    5        |
|      3:    30.474 -  40.633:  225   |   8:    81.265 -  91.423:    4        |
|      4:    40.633 -  50.791:  115   |   9:    91.423 - 101.581:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2576 r_free = 0.3270             target_work(ml) = 5.876         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2574 r_free = 0.3265             target_work(ml) = 5.875         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2574   r_free= 0.3265   ksol= 0.31   Bsol= 40.38   scale= 1.034   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.20,2.65,1.82,0.00,0.00,0.00); trace/3= 1.89                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.39 A                  |
| x-ray target function (ml) for work reflections: 5.874638                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2566   r_free= 0.3250   ksol= 0.31   Bsol= 40.38   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.26,1.53,0.62,0.00,0.00,0.00); trace/3= 0.80                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.39 A                  |
| x-ray target function (ml) for work reflections: 5.872277                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.946751              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.390  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.111716              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 156.114  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2566      final r-factor (work) = 0.1979          |
| start r-factor (free) = 0.3250      final r-factor (free) = 0.2554          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.6131 = 5.95 * 0.50 * 5.8965 + 1.00 * 0.0806                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.2662 = 5.95 * 0.50 * 5.7793 + 1.00 * 0.0821                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1979      final r-factor (work) = 0.1770          |
| start r-factor (free) = 0.2554      final r-factor (free) = 0.2382          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.4367 = 1.11 * 1.00 * 5.7793 + 1.00 * 0.0118                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.2302 = 1.11 * 1.00 * 5.5906 + 1.00 * 0.0151                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.966)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.02  17.47    None  None   None       |
|    all(noH): 2823   0      0.00    103.02  17.47    None  None   None       |
|    Sol.    : 438    0      3.33    91.82   45.11    None  None   None       |
|    Mac.    : 2385   0      0.00    103.02  12.40    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 -  10.302: 1311   |   5:    51.512 -  61.815:   92        |
|      1:    10.302 -  20.605:  822   |   6:    61.815 -  72.117:   57        |
|      2:    20.605 -  30.907:  237   |   7:    72.117 -  82.419:   42        |
|      3:    30.907 -  41.210:  129   |   8:    82.419 -  92.722:   14        |
|      4:    41.210 -  51.512:  117   |   9:    92.722 - 103.024:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1770 r_free = 0.2382             target_work(ml) = 5.553         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        9 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1769 r_free = 0.2382             target_work(ml) = 5.552         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1769   r_free= 0.2382   ksol= 0.31   Bsol= 40.38   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.26,1.53,0.62,0.00,0.00,0.00); trace/3= 0.80                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.552093                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1767   r_free= 0.2384   ksol= 0.32   Bsol= 52.49   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.39,0.61,-0.08,0.00,-0.00,-0.00); trace/3= 0.05                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.552405                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.681495              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.326  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.005122              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 141.559  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1767      final r-factor (work) = 0.1469          |
| start r-factor (free) = 0.2384      final r-factor (free) = 0.1995          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 13.1740 = 4.68 * 0.50 * 5.5930 + 1.00 * 0.0821                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 12.9077 = 4.68 * 0.50 * 5.4811 + 1.00 * 0.0778                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1469      final r-factor (work) = 0.1379          |
| start r-factor (free) = 0.1995      final r-factor (free) = 0.1910          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.5242 = 1.01 * 1.00 * 5.4811 + 1.00 * 0.0150                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.4033 = 1.01 * 1.00 * 5.3618 + 1.00 * 0.0141                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.966)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.85  17.05    None  None   None       |
|    all(noH): 2823   0      0.00    111.85  17.05    None  None   None       |
|    Sol.    : 438    0      4.24    92.40   45.80    None  None   None       |
|    Mac.    : 2385   0      0.00    111.85  11.77    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.185: 1528   |   5:    55.926 -  67.112:   89        |
|      1:    11.185 -  22.371:  732   |   6:    67.112 -  78.297:   49        |
|      2:    22.371 -  33.556:  163   |   7:    78.297 -  89.482:   31        |
|      3:    33.556 -  44.741:  118   |   8:    89.482 - 100.667:    6        |
|      4:    44.741 -  55.926:  105   |   9:   100.667 - 111.853:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1379 r_free = 0.1910             target_work(ml) = 5.341         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1378 r_free = 0.1910             target_work(ml) = 5.341         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1378   r_free= 0.1910   ksol= 0.32   Bsol= 52.49   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.39,0.61,-0.08,0.00,-0.00,-0.00); trace/3= 0.05                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.340665                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0495 -  4.6600 0.99   1471  166 0.0985 0.1289      5.4048      5.5986|
|  2:  4.6600 -  3.7171 0.99   1410  154 0.0926 0.1290      5.5079      5.8095|
|  3:  3.7171 -  3.2526 0.99   1379  148 0.1270 0.1926      5.6306      5.9744|
|  4:  3.2526 -  2.9577 0.98   1374  163 0.1587 0.1946      5.6309      5.8116|
|  5:  2.9577 -  2.7471 0.99   1379  148 0.1659 0.1965      5.5243      5.6627|
|  6:  2.7471 -  2.5860 0.99   1354  158 0.1592 0.2707      5.4495      5.7326|
|  7:  2.5860 -  2.4571 0.98   1356  138 0.1582 0.2108      5.3843      5.5949|
|  8:  2.4571 -  2.3505 0.98   1346  152 0.1603 0.1909      5.3046      5.4542|
|  9:  2.3505 -  2.2603 0.99   1344  150 0.1490 0.2434      5.2099      5.5003|
| 10:  2.2603 -  2.1826 0.99   1349  159 0.1496 0.2048      5.1916      5.4453|
| 11:  2.1826 -  2.1145 0.97   1345  140 0.1430 0.2053      5.1095      5.3361|
| 12:  2.1145 -  2.0542 0.98   1327  147 0.1425 0.2317      5.0502      5.3055|
| 13:  2.0542 -  2.0003 0.71    952  116 0.1474 0.1996      4.9654      5.1882|
| 14:  2.0003 -  1.9516 0.17    244   20 0.1467 0.2138      4.8915      5.2265|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0495 -  4.6600  1471   166  0.93  10.07   0.97     0.95       8242.44|
|  2:  4.6600 -  3.7171  1410   154  0.94   9.46   1.02     0.99      10821.54|
|  3:  3.7171 -  3.2526  1379   148  0.91  14.69   1.04     1.05      14511.42|
|  4:  3.2526 -  2.9577  1374   163  0.88  18.07   1.02     1.00      14588.81|
|  5:  2.9577 -  2.7471  1379   148  0.85  21.33   1.01     0.99      13327.38|
|  6:  2.7471 -  2.5860  1354   158  0.85  21.93   1.00     0.96      12284.29|
|  7:  2.5860 -  2.4571  1356   138  0.85  21.33   0.99     0.94      10348.83|
|  8:  2.4571 -  2.3505  1346   152  0.85  21.52   1.01     0.97       9056.85|
|  9:  2.3505 -  2.2603  1344   150  0.86  20.60   1.01     0.96       7389.70|
| 10:  2.2603 -  2.1826  1349   159  0.86  20.61   0.99     0.94       7130.37|
| 11:  2.1826 -  2.1145  1345   140  0.86  20.63   0.99     0.94       6445.89|
| 12:  2.1145 -  2.0542  1327   147  0.86  21.10   0.99     0.97       5963.98|
| 13:  2.0542 -  2.0003   952   116  0.85  21.84   0.99     0.97       5010.57|
| 14:  2.0003 -  1.9516   244    20  0.84  21.96   0.99     0.97       4309.93|
|alpha:            min =        0.94 max =            1.05 mean =         0.97|
|beta:             min =     4309.93 max =        14588.81 mean =      9678.41|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.99 mean =        18.58|
|phase err.(test): min =        0.00 max =           89.90 mean =        17.65|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1383   r_free= 0.1920   ksol= 0.32   Bsol= 55.25   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.45,0.29,-0.24,0.00,-0.00,-0.00); trace/3= -0.13                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.344210                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1383   r_free= 0.1920   ksol= 0.32   Bsol= 55.25   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.45,0.29,-0.24,0.00,-0.00,-0.00); trace/3= -0.13                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.344210                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0495 -  4.6600 0.99   1471  166 0.1003 0.1335      5.4279      5.6186|
|  2:  4.6600 -  3.7171 0.99   1410  154 0.0942 0.1306      5.5247      5.8252|
|  3:  3.7171 -  3.2526 0.99   1379  148 0.1279 0.1928      5.6384      5.9734|
|  4:  3.2526 -  2.9577 0.98   1374  163 0.1589 0.1957      5.6327      5.8164|
|  5:  2.9577 -  2.7471 0.99   1379  148 0.1657 0.1961      5.5247      5.6617|
|  6:  2.7471 -  2.5860 0.99   1354  158 0.1593 0.2703      5.4492      5.7312|
|  7:  2.5860 -  2.4571 0.98   1356  138 0.1578 0.2111      5.3831      5.5951|
|  8:  2.4571 -  2.3505 0.98   1346  152 0.1600 0.1914      5.3044      5.4555|
|  9:  2.3505 -  2.2603 0.99   1344  150 0.1487 0.2429      5.2086      5.4977|
| 10:  2.2603 -  2.1826 0.99   1349  159 0.1494 0.2043      5.1903      5.4446|
| 11:  2.1826 -  2.1145 0.97   1345  140 0.1427 0.2051      5.1077      5.3347|
| 12:  2.1145 -  2.0542 0.98   1327  147 0.1424 0.2317        5.05      5.3058|
| 13:  2.0542 -  2.0003 0.71    952  116 0.1473 0.1991      4.9652      5.1866|
| 14:  2.0003 -  1.9516 0.17    244   20 0.1466 0.2132      4.8909      5.2259|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0495 -  4.6600  1471   166  0.93  10.44   0.96     0.94       8685.25|
|  2:  4.6600 -  3.7171  1410   154  0.94   9.66   1.02     0.99      11195.66|
|  3:  3.7171 -  3.2526  1379   148  0.91  14.89   1.04     1.05      14813.63|
|  4:  3.2526 -  2.9577  1374   163  0.88  18.09   1.02     0.99      14679.04|
|  5:  2.9577 -  2.7471  1379   148  0.85  21.35   1.01     0.98      13366.11|
|  6:  2.7471 -  2.5860  1354   158  0.85  21.91   0.99     0.95      12275.01|
|  7:  2.5860 -  2.4571  1356   138  0.85  21.32   0.99     0.94      10339.98|
|  8:  2.4571 -  2.3505  1346   152  0.85  21.52   1.01     0.97       9059.81|
|  9:  2.3505 -  2.2603  1344   150  0.86  20.58   1.00     0.95       7384.17|
| 10:  2.2603 -  2.1826  1349   159  0.86  20.58   0.98     0.93       7114.51|
| 11:  2.1826 -  2.1145  1345   140  0.86  20.58   0.98     0.93       6420.26|
| 12:  2.1145 -  2.0542  1327   147  0.86  21.08   0.98     0.96       5958.96|
| 13:  2.0542 -  2.0003   952   116  0.85  21.81   0.98     0.96       5002.83|
| 14:  2.0003 -  1.9516   244    20  0.84  21.92   0.98     0.96       4297.59|
|alpha:            min =        0.93 max =            1.05 mean =         0.97|
|beta:             min =     4297.59 max =        14813.63 mean =      9773.26|
|figures of merit: min =        0.00 max =            1.00 mean =         0.87|
|phase err.(work): min =        0.00 max =           89.97 mean =        18.64|
|phase err.(test): min =        0.00 max =           89.73 mean =        17.71|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.966)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.86  17.05    None  None   None       |
|    all(noH): 2823   0      0.00    111.86  17.05    None  None   None       |
|    Sol.    : 438    0      4.24    92.40   45.80    None  None   None       |
|    Mac.    : 2385   0      0.00    111.86  11.77    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -  11.188: 1528   |   5:    55.929 -  67.115:   89        |
|      1:    11.188 -  22.374:  732   |   6:    67.115 -  78.300:   49        |
|      2:    22.374 -  33.559:  163   |   7:    78.300 -  89.485:   31        |
|      3:    33.559 -  44.744:  118   |   8:    89.485 - 100.670:    6        |
|      4:    44.744 -  55.929:  105   |   9:   100.670 - 111.856:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 354         
Filter by distance & map next to the model:
   mapped sites are within: 0.515 - 5.737
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 351 from: 354
   mapped sites are within: 0.715 - 5.737

peak=    7.854 closest distance to " NH2 ARG A  66 " =    2.110
peak=    7.286 closest distance to " O   HOH Z 138 " =    1.205
peak=    7.198 closest distance to " CG2 VAL A 296 " =    1.315
peak=    7.014 closest distance to " O   HOH Z  37 " =    1.928
peak=    6.911 closest distance to " O   HOH Z 279 " =    1.451
peak=    6.879 closest distance to " CG2 VAL A 230 " =    1.249
peak=    6.053 closest distance to " NH2 ARG A  56 " =    2.266
peak=    5.874 closest distance to " CG  ARG A 138 " =    1.201
peak=    5.777 closest distance to " O   HOH Z 221 " =    1.928
peak=    5.646 closest distance to " CG  GLN A  77 " =    0.968
peak=    5.593 closest distance to " O   HOH Z 400 " =    0.903
peak=    5.559 closest distance to " CB  LEU A   5 " =    1.489
peak=    5.388 closest distance to " OG ASER A 164 " =    1.189
peak=    5.386 closest distance to " O   HOH Z 291 " =    1.413
peak=    5.230 closest distance to " NH2BARG A 102 " =    1.045
peak=    5.153 closest distance to " O   HOH Z 426 " =    1.418
peak=    5.150 closest distance to " CD2 LEU A   5 " =    1.221
peak=    5.129 closest distance to " O   HOH Z 278 " =    1.254
peak=    5.127 closest distance to " O   HOH Z 209 " =    1.251
peak=    5.087 closest distance to " O   HOH Z  49 " =    1.351
peak=    5.070 closest distance to " CD1AILE A 234 " =    1.189
peak=    5.064 closest distance to " O   HOH Z 431 " =    1.591
peak=    5.062 closest distance to " NH1BARG A 275 " =    1.341
peak=    5.037 closest distance to " O   HOH Z 182 " =    1.305
peak=    5.029 closest distance to " O   HOH Z 117 " =    1.123
peak=    5.001 closest distance to " O   HOH Z 246 " =    1.658
peak=    4.977 closest distance to " O   HOH Z  69 " =    1.582
peak=    4.960 closest distance to " O   HOH Z  11 " =    1.550
peak=    4.917 closest distance to " O   HOH Z 402 " =    1.593
peak=    4.911 closest distance to " O   HOH Z 411 " =    2.944
peak=    4.907 closest distance to " O   HOH Z 210 " =    1.527
peak=    4.890 closest distance to " NE2 HIS A 115 " =    0.825
peak=    4.845 closest distance to " O   HOH Z  61 " =    1.415
peak=    4.834 closest distance to " O   HOH Z 277 " =    2.166
peak=    4.817 closest distance to " O   HOH Z 124 " =    1.725
peak=    4.727 closest distance to " O   HOH Z 134 " =    2.279
peak=    4.696 closest distance to " O   HOH Z 105 " =    1.208
peak=    4.680 closest distance to " O   HOH Z 126 " =    2.123
peak=    4.639 closest distance to " O   HOH Z  47 " =    1.929
peak=    4.589 closest distance to " CG  PRO A  54 " =    1.181
peak=    4.581 closest distance to " CA  ALA A  21 " =    1.440
peak=    4.580 closest distance to " CB  VAL A 230 " =    1.351
peak=    4.563 closest distance to " CB  SER A  62 " =    1.063
peak=    4.436 closest distance to " O   HOH Z 156 " =    3.164
peak=    4.431 closest distance to " O   HOH Z 137 " =    2.018
peak=    4.405 closest distance to " O   HOH Z 394 " =    2.016
peak=    4.401 closest distance to " CA  TYR A  30 " =    0.977
peak=    4.385 closest distance to " O   HOH Z 202 " =    1.476
peak=    4.355 closest distance to " CA  ARG A  66 " =    1.143
peak=    4.326 closest distance to " O   HOH Z 374 " =    1.262
peak=    4.321 closest distance to " CB  ARG A 275 " =    1.099
peak=    4.271 closest distance to " O   HOH Z 163 " =    1.926
peak=    4.253 closest distance to " O   HOH Z 205 " =    1.149
peak=    4.247 closest distance to " O   HOH Z 422 " =    1.000
peak=    4.238 closest distance to " CB  ALA A 100 " =    1.535
peak=    4.227 closest distance to " O   HOH Z 136 " =    1.540
peak=    4.223 closest distance to " OG ASER A 134 " =    1.369
peak=    4.211 closest distance to " O   HOH Z 433 " =    2.036
peak=    4.200 closest distance to " NE2 GLN A  89 " =    1.214
peak=    4.199 closest distance to " O   HOH Z  47 " =    2.674
peak=    4.177 closest distance to " OD2 ASP A 286 " =    3.085
peak=    4.166 closest distance to " O   HOH Z 276 " =    1.546
peak=    4.161 closest distance to " CB  PRO A 198 " =    1.172
peak=    4.113 closest distance to " CB  SER A  63 " =    1.322
peak=    4.111 closest distance to " O   HOH Z  80 " =    2.419
peak=    4.103 closest distance to " O   HOH Z 131 " =    0.918
peak=    4.099 closest distance to " O   HOH Z   4 " =    1.259
peak=    4.098 closest distance to " CG1BVAL A 121 " =    1.383
peak=    4.095 closest distance to " O   HOH Z 199 " =    1.181
peak=    4.076 closest distance to " CB  GLN A 194 " =    0.891
peak=    4.067 closest distance to " CE  LYS A 119 " =    1.404
peak=    4.055 closest distance to " O   GLY A 211 " =    1.165
peak=    4.046 closest distance to " CD ALYS A 290 " =    1.074
peak=    4.037 closest distance to " O   HOH Z  68 " =    1.804
peak=    4.025 closest distance to " O   HOH Z 369 " =    2.157
peak=    4.017 closest distance to " CD2 LEU A 228 " =    1.174
peak=    4.012 closest distance to " CZ3 TRP A  92 " =    1.006
peak=    4.005 closest distance to " OE1 GLN A  58 " =    5.737
peak=    3.998 closest distance to " O   HOH Z 186 " =    1.357
peak=    3.990 closest distance to " O   HOH Z 363 " =    1.253
peak=    3.980 closest distance to " O   HOH Z 193 " =    1.796
peak=    3.972 closest distance to " O   HOH Z 243 " =    1.113
peak=    3.971 closest distance to " O   HOH Z 270 " =    1.660
peak=    3.971 closest distance to " O   HOH Z  54 " =    1.200
peak=    3.971 closest distance to " CB  TYR A 169 " =    0.977
peak=    3.970 closest distance to " CB  ALA A 256 " =    1.038
peak=    3.967 closest distance to " O   HOH Z 133 " =    1.832
peak=    3.967 closest distance to " O   HOH Z  94 " =    2.200
peak=    3.966 closest distance to " CA  LEU A 282 " =    1.130
peak=    3.961 closest distance to " O   HOH Z 102 " =    1.345
peak=    3.957 closest distance to " O   HOH Z 352 " =    1.272
peak=    3.957 closest distance to " CG  PRO A 280 " =    0.973
peak=    3.956 closest distance to " NH1 ARG A 138 " =    0.999
peak=    3.942 closest distance to " O   HOH Z 234 " =    3.634
peak=    3.941 closest distance to " O   HOH Z 389 " =    1.943
peak=    3.919 closest distance to " O   HOH Z  47 " =    1.595
peak=    3.904 closest distance to " O   HOH Z 108 " =    1.589
peak=    3.900 closest distance to " O   HOH Z 261 " =    1.840
peak=    3.899 closest distance to " O   HOH Z  43 " =    1.954
peak=    3.896 closest distance to " O   HOH Z  97 " =    1.633
peak=    3.896 closest distance to " O   HOH Z  15 " =    2.298
peak=    3.892 closest distance to " OE1 GLN A  11 " =    2.001
peak=    3.871 closest distance to " O   HOH Z 301 " =    1.350
peak=    3.870 closest distance to " O   HOH Z 132 " =    1.390
peak=    3.868 closest distance to " O   PRO A 198 " =    1.527
peak=    3.868 closest distance to " O   HOH Z 272 " =    1.158
peak=    3.865 closest distance to " O   HOH Z  24 " =    1.904
peak=    3.838 closest distance to " O   HOH Z 416 " =    1.377
peak=    3.829 closest distance to " O   HOH Z 142 " =    1.674
peak=    3.820 closest distance to " CA  GLY A 196 " =    1.119
peak=    3.815 closest distance to " O   HOH Z  63 " =    2.138
peak=    3.813 closest distance to " CG1 VAL A 153 " =    1.180
peak=    3.799 closest distance to " O   HOH Z 174 " =    1.512
peak=    3.799 closest distance to " NZ  LYS A 117 " =    3.000
peak=    3.788 closest distance to " CB  GLN A 183 " =    1.265
peak=    3.785 closest distance to " O   HOH Z 331 " =    1.346
peak=    3.775 closest distance to " CG  PRO A 213 " =    1.320
peak=    3.768 closest distance to " O   HOH Z 258 " =    2.975
peak=    3.762 closest distance to " CB  GLN A 223 " =    1.490
peak=    3.758 closest distance to " CB  PRO A  54 " =    0.767
peak=    3.750 closest distance to " O   HOH Z 155 " =    1.917
peak=    3.745 closest distance to " CD  LYS A 166 " =    1.711
peak=    3.741 closest distance to " O   HOH Z 425 " =    1.528
peak=    3.728 closest distance to " O   HOH Z 211 " =    1.444
peak=    3.714 closest distance to " O   HOH Z 215 " =    1.618
peak=    3.705 closest distance to " CB  TRP A 179 " =    1.380
peak=    3.705 closest distance to " O   HOH Z  38 " =    1.428
peak=    3.701 closest distance to " CE3 TRP A  85 " =    0.945
peak=    3.698 closest distance to " O   HOH Z 232 " =    2.093
peak=    3.693 closest distance to " O   HOH Z 427 " =    3.501
peak=    3.691 closest distance to " CA  ALA A 160 " =    0.958
peak=    3.685 closest distance to " CB  GLN A  58 " =    0.896
peak=    3.684 closest distance to " O   HOH Z  88 " =    3.352
peak=    3.683 closest distance to " O   SER A 164 " =    1.272
peak=    3.673 closest distance to " O   GLY A  91 " =    1.316
peak=    3.672 closest distance to " N   GLN A  55 " =    0.916
peak=    3.659 closest distance to " O   HOH Z  85 " =    2.266
peak=    3.658 closest distance to " O   HOH Z 368 " =    2.906
peak=    3.644 closest distance to " OE2 GLU A  44 " =    1.262
peak=    3.642 closest distance to " CD  ARG A 269 " =    1.078
peak=    3.640 closest distance to " O   HOH Z 172 " =    2.003
peak=    3.631 closest distance to " O   HOH Z 410 " =    1.176
peak=    3.629 closest distance to " CG  PRO A 243 " =    1.278
peak=    3.629 closest distance to " O   HOH Z 225 " =    1.959
peak=    3.627 closest distance to " O   HOH Z  10 " =    2.296
peak=    3.625 closest distance to " CD  LYS A 119 " =    1.176
peak=    3.623 closest distance to " O   HOH Z 196 " =    2.264
peak=    3.616 closest distance to " O   HOH Z 112 " =    1.676
peak=    3.615 closest distance to " CA  VAL A  41 " =    0.833
peak=    3.613 closest distance to " O   MET A 105 " =    1.956
peak=    3.611 closest distance to " O   HOH Z 214 " =    1.064
peak=    3.602 closest distance to " CB  ALA A  34 " =    1.028
peak=    3.601 closest distance to " O   HOH Z 189 " =    2.536
peak=    3.601 closest distance to " O   HOH Z 398 " =    1.421
peak=    3.591 closest distance to " CD1 TRP A 274 " =    1.102
peak=    3.586 closest distance to " O   HOH Z 240 " =    1.982
peak=    3.586 closest distance to " O   HOH Z  89 " =    3.615
peak=    3.584 closest distance to " CG1 ILE A  33 " =    1.344
peak=    3.582 closest distance to " CB  MET A  40 " =    0.752
peak=    3.581 closest distance to " O   HOH Z 263 " =    1.463
peak=    3.575 closest distance to " O   HOH Z 342 " =    0.945
peak=    3.572 closest distance to " CA  LYS A 117 " =    1.328
peak=    3.570 closest distance to " O   HOH Z 359 " =    2.244
peak=    3.566 closest distance to " CB  PHE A  61 " =    0.966
peak=    3.559 closest distance to " CB  ASN A 187 " =    1.200
peak=    3.556 closest distance to " O   HOH Z   5 " =    1.441
peak=    3.556 closest distance to " CA  TYR A 116 " =    1.627
peak=    3.552 closest distance to " O   HOH Z 118 " =    1.952
peak=    3.549 closest distance to " CA  GLU A 152 " =    1.029
peak=    3.545 closest distance to " CG  PRO A 198 " =    1.160
peak=    3.545 closest distance to " N   TYR A  15 " =    1.017
peak=    3.543 closest distance to " O   HOH Z 368 " =    1.242
peak=    3.542 closest distance to " O   HOH Z  99 " =    1.931
peak=    3.532 closest distance to " N   LYS A 166 " =    0.972
peak=    3.531 closest distance to " O   HOH Z 217 " =    2.005
peak=    3.525 closest distance to " O   HOH Z 133 " =    1.722
peak=    3.517 closest distance to " O   HOH Z  78 " =    1.331
peak=    3.515 closest distance to " OG1 THR A 294 " =    1.575
peak=    3.515 closest distance to " O   HOH Z 103 " =    1.105
peak=    3.513 closest distance to " O   HOH Z 272 " =    2.107
peak=    3.504 closest distance to " O   HOH Z 214 " =    2.210
peak=    3.504 closest distance to " OD2 ASP A 200 " =    1.373
peak=    3.502 closest distance to " O   HOH Z 395 " =    1.380
peak=    3.502 closest distance to " CB  GLN A  88 " =    1.334
peak=    3.502 closest distance to " CB  VAL A 265 " =    1.466
peak=    3.500 closest distance to " O   HOH Z 379 " =    1.512
peak=    3.497 closest distance to " CB  ALA A 137 " =    1.266
peak=    3.495 closest distance to " CD2 LEU A 255 " =    1.320
peak=    3.493 closest distance to " O   HOH Z  39 " =    1.430
peak=    3.492 closest distance to " O   HOH Z 154 " =    1.336
peak=    3.491 closest distance to " O   HOH Z 280 " =    2.757
peak=    3.489 closest distance to " O   HOH Z 183 " =    1.355
peak=    3.488 closest distance to " OD1 ASN A 217 " =    1.694
peak=    3.484 closest distance to " CG2 VAL A  67 " =    1.009
peak=    3.483 closest distance to " CB AVAL A  41 " =    1.223
peak=    3.483 closest distance to " O   HOH Z 269 " =    1.213
peak=    3.479 closest distance to " OG  SER A  97 " =    3.433
peak=    3.465 closest distance to " CG2 THR A 251 " =    1.183
peak=    3.464 closest distance to " O   HOH Z 150 " =    3.196
peak=    3.464 closest distance to " CB  ASP A 107 " =    1.164
peak=    3.460 closest distance to " CG2 THR A 220 " =    0.905
peak=    3.456 closest distance to " O   HOH Z  92 " =    1.231
peak=    3.452 closest distance to " CB  TRP A 266 " =    1.041
peak=    3.451 closest distance to " O   ASN A 301 " =    2.620
peak=    3.443 closest distance to " O   HOH Z 189 " =    3.378
peak=    3.440 closest distance to " O   HOH Z  13 " =    2.045
peak=    3.438 closest distance to " CA  ALA A 295 " =    1.037
peak=    3.432 closest distance to " N   ALA A 100 " =    0.941
peak=    3.427 closest distance to " O   HOH Z  44 " =    1.965
peak=    3.425 closest distance to " O   HOH Z 128 " =    2.109
peak=    3.421 closest distance to " O   HOH Z 120 " =    1.327
peak=    3.418 closest distance to " O   HOH Z 236 " =    1.803
peak=    3.418 closest distance to " O   HOH Z 404 " =    1.339
peak=    3.417 closest distance to " NH1AARG A 145 " =    1.003
peak=    3.416 closest distance to " NE AARG A 275 " =    1.481
peak=    3.415 closest distance to " CG AARG A 275 " =    1.013
peak=    3.414 closest distance to " NZ  LYS A 166 " =    3.390
peak=    3.412 closest distance to " CB  TYR A 116 " =    1.335
peak=    3.409 closest distance to " O   HOH Z 324 " =    1.476
peak=    3.409 closest distance to " O   HOH Z 192 " =    1.475
peak=    3.406 closest distance to " O   HOH Z 279 " =    2.421
peak=    3.401 closest distance to " O   ALA A 165 " =    1.222
peak=    3.394 closest distance to " CD  PRO A  54 " =    1.154
peak=    3.393 closest distance to " CB  SER A  26 " =    1.010
peak=    3.391 closest distance to " CA  LEU A 282 " =    1.235
peak=    3.388 closest distance to " O   HOH Z 369 " =    2.163
peak=    3.388 closest distance to " O   HOH Z 281 " =    3.907
peak=    3.383 closest distance to " O   HOH Z   1 " =    2.899
peak=    3.377 closest distance to " O   HOH Z 387 " =    2.418
peak=    3.376 closest distance to " O   HOH Z 236 " =    1.302
peak=    3.375 closest distance to " CD1 LEU A  96 " =    0.862
peak=    3.373 closest distance to " O   HOH Z 194 " =    1.848
peak=    3.370 closest distance to " CA  SER A  12 " =    1.514
peak=    3.368 closest distance to " O   HOH Z 418 " =    1.548
peak=    3.361 closest distance to " NH2AARG A 145 " =    2.144
peak=    3.356 closest distance to " CB  ASN A 285 " =    0.866
peak=    3.355 closest distance to " O   HOH Z 358 " =    1.385
peak=    3.352 closest distance to " CA  THR A 221 " =    0.987
peak=    3.350 closest distance to " OG  SER A  22 " =    2.858
peak=    3.350 closest distance to " N   TYR A 247 " =    1.448
peak=    3.348 closest distance to " CD  ARG A 138 " =    1.202
peak=    3.341 closest distance to " O   HOH Z  19 " =    1.876
peak=    3.339 closest distance to " C   GLY A  80 " =    1.165
peak=    3.339 closest distance to " O   HOH Z  93 " =    2.543
peak=    3.339 closest distance to " O   HOH Z 327 " =    3.221
peak=    3.339 closest distance to " O   HOH Z 315 " =    2.111
peak=    3.338 closest distance to " CB  ASN A 217 " =    1.060
peak=    3.337 closest distance to " O   HOH Z 178 " =    1.150
peak=    3.332 closest distance to " N   ASN A 110 " =    1.233
peak=    3.332 closest distance to " CA  LEU A   5 " =    0.933
peak=    3.332 closest distance to " CB  ALA A 114 " =    1.275
peak=    3.331 closest distance to " O   HOH Z 417 " =    1.029
peak=    3.324 closest distance to " CB  ALA A 244 " =    1.079
peak=    3.323 closest distance to " O   HOH Z 174 " =    1.775
peak=    3.322 closest distance to " CA  ALA A 100 " =    1.229
peak=    3.321 closest distance to " C   SER A  32 " =    1.108
peak=    3.315 closest distance to " CB  ASP A 124 " =    1.095
peak=    3.314 closest distance to " CD1 LEU A 300 " =    1.259
peak=    3.314 closest distance to " O   HOH Z 217 " =    2.595
peak=    3.314 closest distance to " CB  ILE A 234 " =    0.829
peak=    3.313 closest distance to " CB  ASN A 127 " =    0.860
peak=    3.306 closest distance to " OD1 ASP A 238 " =    0.956
peak=    3.297 closest distance to " O   HOH Z  50 " =    3.584
peak=    3.289 closest distance to " CD BARG A 102 " =    1.308
peak=    3.283 closest distance to " O   HOH Z 326 " =    1.344
peak=    3.282 closest distance to " O   HOH Z 287 " =    1.801
peak=    3.281 closest distance to " CB  THR A  31 " =    1.464
peak=    3.280 closest distance to " CB  ASN A 148 " =    1.056
peak=    3.279 closest distance to " O   HOH Z 316 " =    2.755
peak=    3.275 closest distance to " O   HOH Z 373 " =    1.571
peak=    3.274 closest distance to " CD AARG A 275 " =    1.348
peak=    3.273 closest distance to " CB  PHE A  16 " =    1.387
peak=    3.272 closest distance to " NE2 GLN A  58 " =    2.412
peak=    3.270 closest distance to " CG1 ILE A  49 " =    1.848
peak=    3.270 closest distance to " O   HOH Z 163 " =    1.948
peak=    3.269 closest distance to " CG2 THR A  31 " =    1.707
peak=    3.268 closest distance to " NH1 ARG A  14 " =    1.215
peak=    3.267 closest distance to " N   ASN A  39 " =    1.252
peak=    3.264 closest distance to " OD1 ASN A  60 " =    1.354
peak=    3.258 closest distance to " CD1 TRP A 266 " =    1.163
peak=    3.251 closest distance to " CG2 VAL A  78 " =    1.005
peak=    3.249 closest distance to " O   HOH Z 364 " =    1.395
peak=    3.245 closest distance to " O   HOH Z 403 " =    2.194
peak=    3.235 closest distance to " NH1BARG A 145 " =    1.314
peak=    3.235 closest distance to " CB  PRO A  54 " =    3.748
peak=    3.233 closest distance to " O   HOH Z 152 " =    1.631
peak=    3.232 closest distance to " O   HOH Z 109 " =    1.428
peak=    3.232 closest distance to " O   HOH Z 191 " =    1.568
peak=    3.232 closest distance to " O   HOH Z  44 " =    2.709
peak=    3.232 closest distance to " NH2BARG A 145 " =    1.798
peak=    3.231 closest distance to " O   HOH Z  66 " =    2.098
peak=    3.230 closest distance to " O   HOH Z  87 " =    2.350
peak=    3.226 closest distance to " CG  LEU A 228 " =    1.506
peak=    3.225 closest distance to " CG  GLN A  58 " =    2.372
peak=    3.224 closest distance to " O   HOH Z  14 " =    1.928
peak=    3.219 closest distance to " CA  ILE A 263 " =    1.002
peak=    3.218 closest distance to " O   HOH Z 189 " =    1.449
peak=    3.215 closest distance to " O   HOH Z 344 " =    1.863
peak=    3.215 closest distance to " CG2 VAL A 265 " =    1.105
peak=    3.214 closest distance to " O   HOH Z 126 " =    1.881
peak=    3.214 closest distance to " CG2 THR A 221 " =    1.064
peak=    3.213 closest distance to " CB  GLU A 152 " =    1.151
peak=    3.210 closest distance to " CA  LEU A 101 " =    1.825
peak=    3.205 closest distance to " ND1 HIS A 207 " =    0.793
peak=    3.203 closest distance to " CA  ILE A  33 " =    1.641
peak=    3.198 closest distance to " CB  LEU A 261 " =    1.250
peak=    3.193 closest distance to " CB  ASP A 253 " =    1.149
peak=    3.190 closest distance to " CB  ALA A 291 " =    1.283
peak=    3.190 closest distance to " O   HOH Z 411 " =    1.435
peak=    3.187 closest distance to " O   HOH Z 215 " =    1.399
peak=    3.183 closest distance to " O   HOH Z 424 " =    3.574
peak=    3.182 closest distance to " N   GLU A  53 " =    1.553
peak=    3.181 closest distance to " CA  ASN A  74 " =    1.376
peak=    3.175 closest distance to " CD  GLU A 152 " =    0.802
peak=    3.174 closest distance to " O   GLN A  55 " =    0.830
peak=    3.172 closest distance to " O   HOH Z 149 " =    2.039
peak=    3.170 closest distance to " CA  ASP A 124 " =    0.732
peak=    3.163 closest distance to " CB  SER A 273 " =    0.855
peak=    3.162 closest distance to " NH2BARG A 145 " =    2.111
peak=    3.161 closest distance to " CA  VAL A 126 " =    1.128
peak=    3.158 closest distance to " O   HOH Z 130 " =    2.599
peak=    3.157 closest distance to " O   HOH Z 132 " =    2.495
peak=    3.153 closest distance to " O   HOH Z 145 " =    1.559
peak=    3.152 closest distance to " CA  MET A 105 " =    1.312
peak=    3.143 closest distance to " C   VAL A 265 " =    1.110
peak=    3.140 closest distance to " CB  TRP A 179 " =    1.593
peak=    3.140 closest distance to " CE  MET A  93 " =    1.539
peak=    3.137 closest distance to " CG  GLN A  55 " =    1.863
peak=    3.136 closest distance to " CG ALYS A 290 " =    1.167
peak=    3.130 closest distance to " O   HOH Z   9 " =    2.470
peak=    3.130 closest distance to " CD  GLU A 236 " =    1.065
peak=    3.129 closest distance to " NE2 GLN A  11 " =    1.042
peak=    3.128 closest distance to " CA  THR A 246 " =    1.229
peak=    3.123 closest distance to " OD2 ASP A  50 " =    1.136
peak=    3.119 closest distance to " OG  SER A  62 " =    3.553
peak=    3.115 closest distance to " SD  MET A 185 " =    1.316
peak=    3.113 closest distance to " CB  ASP A 140 " =    0.715
peak=    3.110 closest distance to " O   HOH Z 423 " =    1.865
peak=    3.104 closest distance to " CB  ALA A   1 " =    1.303
peak=    3.101 closest distance to " O   HOH Z 252 " =    1.532
peak=    3.092 closest distance to " CB  LEU A 167 " =    1.035
peak=    3.088 closest distance to " O   HOH Z 408 " =    1.601
peak=    3.087 closest distance to " CB  VAL A 265 " =    1.638
peak=    3.084 closest distance to " O   HOH Z 420 " =    5.562
peak=    3.081 closest distance to " O   HOH Z  78 " =    2.296
peak=    3.078 closest distance to " O   HOH Z 140 " =    4.299
peak=    3.067 closest distance to " CA  GLY A 267 " =    1.290
peak=    3.065 closest distance to " O   HOH Z 272 " =    1.261
peak=    3.051 closest distance to " O   HOH Z 349 " =    1.646
peak=    3.051 closest distance to " O   HOH Z 211 " =    2.076
peak=    3.012 closest distance to " NH1 ARG A 138 " =    2.307

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 214         
Filter by distance & map next to the model:
   mapped sites are within: 0.325 - 5.944
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 213 from: 214
   mapped sites are within: 0.725 - 5.944

peak=   -4.744 closest distance to " O   HOH Z  52 " =    2.372
peak=   -4.482 closest distance to " O   HOH Z 166 " =    1.668
peak=   -4.342 closest distance to " CG2 VAL A 230 " =    0.980
peak=   -4.250 closest distance to " O   HOH Z 120 " =    1.019
peak=   -4.217 closest distance to " O   GLY A 118 " =    2.181
peak=   -4.188 closest distance to " CD2 PHE A  59 " =    2.333
peak=   -4.147 closest distance to " O   HOH Z 151 " =    1.263
peak=   -4.137 closest distance to " O   HOH Z 221 " =    1.023
peak=   -4.134 closest distance to " OG1 THR A   4 " =    1.823
peak=   -4.116 closest distance to " NH2 ARG A  66 " =    1.420
peak=   -4.107 closest distance to " O   HOH Z 400 " =    1.044
peak=   -4.096 closest distance to " CA  SER A 164 " =    1.731
peak=   -4.094 closest distance to " C   ASN A 187 " =    1.884
peak=   -4.088 closest distance to " O   ALA A  34 " =    2.104
peak=   -4.078 closest distance to " O   HOH Z 380 " =    4.090
peak=   -4.070 closest distance to " O   HOH Z  13 " =    1.290
peak=   -4.033 closest distance to " O   HOH Z 274 " =    2.778
peak=   -4.023 closest distance to " OG1 THR A  82 " =    1.854
peak=   -4.015 closest distance to " O   HOH Z 430 " =    1.428
peak=   -3.978 closest distance to " CB  ALA A 161 " =    2.615
peak=   -3.967 closest distance to " CB  ALA A 227 " =    2.409
peak=   -3.962 closest distance to " O   HOH Z 210 " =    0.920
peak=   -3.946 closest distance to " O   HOH Z 166 " =    2.176
peak=   -3.945 closest distance to " OG ASER A 134 " =    1.119
peak=   -3.927 closest distance to " OG  SER A  26 " =    1.619
peak=   -3.907 closest distance to " CG  ARG A 138 " =    0.855
peak=   -3.896 closest distance to " CD1 PHE A  59 " =    1.868
peak=   -3.892 closest distance to " C   GLY A  23 " =    2.332
peak=   -3.891 closest distance to " OG  SER A  97 " =    2.322
peak=   -3.865 closest distance to " CA  GLY A  98 " =    2.208
peak=   -3.863 closest distance to " C   GLY A  91 " =    1.715
peak=   -3.825 closest distance to " OE2 GLU A   2 " =    1.490
peak=   -3.803 closest distance to " O   HOH Z  37 " =    3.286
peak=   -3.799 closest distance to " O   HOH Z 266 " =    4.359
peak=   -3.794 closest distance to " N   GLN A  58 " =    1.652
peak=   -3.793 closest distance to " CA  VAL A  67 " =    2.902
peak=   -3.772 closest distance to " CA  SER A 276 " =    1.345
peak=   -3.757 closest distance to " O   HOH Z  19 " =    2.039
peak=   -3.756 closest distance to " CD2 HIS A 115 " =    0.997
peak=   -3.748 closest distance to " NE2 GLN A  55 " =    2.462
peak=   -3.734 closest distance to " O   HOH Z 423 " =    1.087
peak=   -3.732 closest distance to " N   ARG A 275 " =    1.197
peak=   -3.724 closest distance to " OD2 ASP A 171 " =    1.871
peak=   -3.724 closest distance to " O   HOH Z  91 " =    1.911
peak=   -3.703 closest distance to " O   HOH Z 186 " =    1.240
peak=   -3.696 closest distance to " CB  ALA A 100 " =    1.957
peak=   -3.692 closest distance to " O   HOH Z 208 " =    1.187
peak=   -3.681 closest distance to " N   ARG A  56 " =    1.125
peak=   -3.676 closest distance to " CD  ARG A 259 " =    1.892
peak=   -3.675 closest distance to " CE2 TRP A  85 " =    1.098
peak=   -3.655 closest distance to " O   HOH Z 231 " =    1.396
peak=   -3.639 closest distance to " O   HOH Z 325 " =    1.245
peak=   -3.628 closest distance to " O   HOH Z 124 " =    1.349
peak=   -3.618 closest distance to " O   HOH Z  86 " =    2.508
peak=   -3.613 closest distance to " O   HOH Z 132 " =    1.019
peak=   -3.609 closest distance to " O   HOH Z 198 " =    1.565
peak=   -3.607 closest distance to " OH  TYR A 169 " =    1.031
peak=   -3.602 closest distance to " NH2AARG A 275 " =    5.200
peak=   -3.599 closest distance to " NH1BARG A 190 " =    1.965
peak=   -3.576 closest distance to " CB  ALA A 291 " =    2.191
peak=   -3.573 closest distance to " O   HOH Z 410 " =    2.273
peak=   -3.561 closest distance to " O   HOH Z 222 " =    1.276
peak=   -3.560 closest distance to " NH1 ARG A 195 " =    2.748
peak=   -3.558 closest distance to " N   GLY A  17 " =    1.509
peak=   -3.552 closest distance to " CD  ARG A 138 " =    1.456
peak=   -3.549 closest distance to " O   HOH Z  71 " =    0.725
peak=   -3.544 closest distance to " CE3 TRP A 150 " =    1.868
peak=   -3.541 closest distance to " CG  ASP A 231 " =    0.830
peak=   -3.539 closest distance to " NE2 GLN A  88 " =    1.041
peak=   -3.538 closest distance to " CB  GLN A  55 " =    1.540
peak=   -3.536 closest distance to " O   HOH Z 385 " =    4.031
peak=   -3.532 closest distance to " N   ALA A 114 " =    1.131
peak=   -3.531 closest distance to " O   HOH Z 184 " =    0.885
peak=   -3.529 closest distance to " OD2 ASP A 162 " =    1.424
peak=   -3.527 closest distance to " OE1 GLN A 223 " =    2.416
peak=   -3.521 closest distance to " CG2 ILE A  49 " =    2.720
peak=   -3.521 closest distance to " O   VAL A 121 " =    1.039
peak=   -3.512 closest distance to " O   HOH Z 377 " =    1.998
peak=   -3.511 closest distance to " CA  VAL A 197 " =    1.042
peak=   -3.505 closest distance to " O   THR A  18 " =    1.556
peak=   -3.504 closest distance to " O   HOH Z 105 " =    0.806
peak=   -3.499 closest distance to " CA  GLY A 203 " =    2.230
peak=   -3.493 closest distance to " CG  GLU A   2 " =    1.497
peak=   -3.493 closest distance to " CB  GLN A  58 " =    1.342
peak=   -3.488 closest distance to " N   ALA A 226 " =    2.162
peak=   -3.486 closest distance to " O   HOH Z  38 " =    1.149
peak=   -3.483 closest distance to " CD2 PHE A  61 " =    1.908
peak=   -3.481 closest distance to " N   THR A 235 " =    1.196
peak=   -3.478 closest distance to " NZ  LYS A 117 " =    1.650
peak=   -3.471 closest distance to " CG AARG A 275 " =    2.332
peak=   -3.463 closest distance to " N   LEU A 282 " =    2.376
peak=   -3.459 closest distance to " O   HOH Z  49 " =    0.854
peak=   -3.457 closest distance to " O   HOH Z 243 " =    1.433
peak=   -3.454 closest distance to " OG  SER A  63 " =    1.318
peak=   -3.445 closest distance to " N   SER A 134 " =    1.274
peak=   -3.434 closest distance to " CE2 TYR A 293 " =    2.615
peak=   -3.423 closest distance to " CG  MET A 105 " =    0.871
peak=   -3.422 closest distance to " O   HOH Z 396 " =    1.684
peak=   -3.416 closest distance to " CG  ARG A 259 " =    2.551
peak=   -3.415 closest distance to " O   HOH Z 256 " =    1.125
peak=   -3.414 closest distance to " CD2 LEU A 167 " =    1.719
peak=   -3.413 closest distance to " O   HOH Z 345 " =    2.544
peak=   -3.410 closest distance to " O   HOH Z 427 " =    1.355
peak=   -3.410 closest distance to " O   HOH Z 435 " =    1.861
peak=   -3.407 closest distance to " CA  SER A 288 " =    1.845
peak=   -3.405 closest distance to " O   HOH Z 280 " =    1.409
peak=   -3.403 closest distance to " O   HOH Z 138 " =    1.288
peak=   -3.401 closest distance to " O   HOH Z 117 " =    1.379
peak=   -3.397 closest distance to " CD2 LEU A 237 " =    2.634
peak=   -3.397 closest distance to " CB  PRO A 163 " =    2.788
peak=   -3.387 closest distance to " O   HOH Z 189 " =    2.029
peak=   -3.385 closest distance to " O   HOH Z 282 " =    1.644
peak=   -3.384 closest distance to " O   HOH Z 407 " =    1.553
peak=   -3.380 closest distance to " O   HOH Z  93 " =    1.661
peak=   -3.370 closest distance to " CA  GLY A 133 " =    1.904
peak=   -3.363 closest distance to " O   TYR A  15 " =    1.471
peak=   -3.350 closest distance to " OD1 ASP A 298 " =    2.087
peak=   -3.349 closest distance to " O   HOH Z 111 " =    1.374
peak=   -3.347 closest distance to " O   PRO A 198 " =    1.253
peak=   -3.344 closest distance to " O   HOH Z 103 " =    2.464
peak=   -3.333 closest distance to " O   HOH Z  43 " =    2.089
peak=   -3.332 closest distance to " CA  ASP A 298 " =    1.061
peak=   -3.331 closest distance to " OD2 ASP A  65 " =    1.279
peak=   -3.328 closest distance to " C   LEU A 101 " =    1.006
peak=   -3.327 closest distance to " O   HOH Z 171 " =    2.499
peak=   -3.321 closest distance to " CG2 THR A 221 " =    2.289
peak=   -3.320 closest distance to " O   HOH Z 414 " =    1.358
peak=   -3.319 closest distance to " CA  TYR A  68 " =    2.655
peak=   -3.316 closest distance to " CG1 VAL A 265 " =    2.341
peak=   -3.315 closest distance to " O   HOH Z 297 " =    3.065
peak=   -3.315 closest distance to " O   GLY A 287 " =    2.175
peak=   -3.312 closest distance to " O   HOH Z 292 " =    4.280
peak=   -3.311 closest distance to " O   GLY A 211 " =    1.413
peak=   -3.307 closest distance to " CA  ASN A 110 " =    1.085
peak=   -3.301 closest distance to " O   HOH Z  60 " =    1.789
peak=   -3.301 closest distance to " CD2 TYR A 293 " =    2.094
peak=   -3.300 closest distance to " CG  ARG A 219 " =    2.402
peak=   -3.297 closest distance to " CD  LYS A 289 " =    2.427
peak=   -3.297 closest distance to " O   LEU A 228 " =    2.173
peak=   -3.293 closest distance to " O   ALA A 161 " =    1.445
peak=   -3.292 closest distance to " O   TRP A 179 " =    1.874
peak=   -3.289 closest distance to " O   HOH Z 378 " =    1.445
peak=   -3.285 closest distance to " O   HOH Z  17 " =    1.305
peak=   -3.279 closest distance to " O   HOH Z 336 " =    5.944
peak=   -3.278 closest distance to " O   ALA A 100 " =    2.138
peak=   -3.278 closest distance to " CG  ARG A 269 " =    2.289
peak=   -3.277 closest distance to " CZ3 TRP A  92 " =    1.151
peak=   -3.277 closest distance to " O   HOH Z 111 " =    3.132
peak=   -3.277 closest distance to " O   HOH Z 179 " =    2.285
peak=   -3.272 closest distance to " N   SER A  12 " =    1.380
peak=   -3.272 closest distance to " O   HOH Z 246 " =    1.073
peak=   -3.272 closest distance to " C   THR A 279 " =    1.162
peak=   -3.270 closest distance to " O   HOH Z 290 " =    1.035
peak=   -3.268 closest distance to " CB  LEU A 167 " =    1.986
peak=   -3.267 closest distance to " CA  ASN A 127 " =    0.986
peak=   -3.261 closest distance to " O   ALA A   1 " =    2.036
peak=   -3.258 closest distance to " O   LEU A 255 " =    1.590
peak=   -3.254 closest distance to " O   HOH Z 421 " =    2.885
peak=   -3.251 closest distance to " CD2 LEU A 143 " =    2.414
peak=   -3.250 closest distance to " O   HOH Z 258 " =    2.075
peak=   -3.249 closest distance to " O   ALA A 160 " =    1.162
peak=   -3.237 closest distance to " CB  SER A  63 " =    3.140
peak=   -3.234 closest distance to " OXT GLY A 302 " =    1.032
peak=   -3.231 closest distance to " O   HOH Z  39 " =    2.241
peak=   -3.226 closest distance to " O   GLY A  80 " =    2.152
peak=   -3.222 closest distance to " O   SER A  62 " =    1.720
peak=   -3.221 closest distance to " O   HOH Z  53 " =    2.034
peak=   -3.215 closest distance to " O   HOH Z 387 " =    1.373
peak=   -3.212 closest distance to " O   HOH Z 369 " =    2.270
peak=   -3.209 closest distance to " OG  SER A  87 " =    1.388
peak=   -3.204 closest distance to " N   LEU A 261 " =    1.320
peak=   -3.204 closest distance to " NH2 ARG A 219 " =    2.135
peak=   -3.203 closest distance to " O   SER A 273 " =    1.515
peak=   -3.198 closest distance to " CD1 LEU A 101 " =    2.798
peak=   -3.185 closest distance to " O   HOH Z 210 " =    2.608
peak=   -3.184 closest distance to " CB  ALA A  34 " =    2.416
peak=   -3.183 closest distance to " O   HOH Z 269 " =    3.608
peak=   -3.183 closest distance to " O   HOH Z 423 " =    2.217
peak=   -3.182 closest distance to " C   MET A 113 " =    1.088
peak=   -3.180 closest distance to " O   HOH Z 434 " =    1.921
peak=   -3.180 closest distance to " O   HOH Z 270 " =    1.639
peak=   -3.174 closest distance to " CB  ALA A  43 " =    2.435
peak=   -3.168 closest distance to " O   HOH Z 408 " =    1.196
peak=   -3.166 closest distance to " O   HOH Z 291 " =    1.316
peak=   -3.158 closest distance to " N   PHE A  61 " =    1.029
peak=   -3.158 closest distance to " O   HOH Z 318 " =    1.146
peak=   -3.156 closest distance to " O   HOH Z 414 " =    1.248
peak=   -3.155 closest distance to " O   HOH Z  69 " =    0.841
peak=   -3.154 closest distance to " N   ALA A 158 " =    2.151
peak=   -3.154 closest distance to " CB  ARG A  66 " =    1.953
peak=   -3.153 closest distance to " O   HOH Z 341 " =    2.182
peak=   -3.149 closest distance to " O   HOH Z  11 " =    1.584
peak=   -3.137 closest distance to " O   TRP A  85 " =    2.110
peak=   -3.137 closest distance to " N   THR A 220 " =    2.057
peak=   -3.135 closest distance to " OE2 GLU A  53 " =    1.108
peak=   -3.127 closest distance to " CD1 TYR A 247 " =    2.098
peak=   -3.126 closest distance to " N   ILE A 120 " =    1.201
peak=   -3.125 closest distance to " O   HOH Z 109 " =    1.026
peak=   -3.122 closest distance to " O   HOH Z 388 " =    1.623
peak=   -3.121 closest distance to " CD  ARG A  14 " =    3.318
peak=   -3.118 closest distance to " O   HOH Z 105 " =    2.164
peak=   -3.105 closest distance to " O   HOH Z 138 " =    0.945
peak=   -3.104 closest distance to " O   SER A 135 " =    1.922
peak=   -3.101 closest distance to " N   GLY A  75 " =    1.478
peak=   -3.094 closest distance to " CE  MET A  93 " =    1.415
peak=   -3.090 closest distance to " CD  ARG A 139 " =    1.328
peak=   -3.088 closest distance to " O   HOH Z  40 " =    3.450
peak=   -3.083 closest distance to " ND2 ASN A 252 " =    1.416
peak=   -3.082 closest distance to " CA  MET A  93 " =    0.951
peak=   -3.082 closest distance to " N   ASP A 272 " =    1.199
peak=   -3.066 closest distance to " CG1 ILE A 234 " =    1.757
peak=   -3.010 closest distance to " CD2 LEU A 237 " =    2.482
peak=   -3.004 closest distance to " C   LEU A 101 " =    1.004

================= 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    :  0.5090 0.5048   6.310187e+00   6.301578e+00
   1_bss:  0.5020 0.4957   6.229311e+00   6.238560e+00
   1_xyz:  0.4542 0.4797   6.254066e+00   6.275822e+00
   1_adp:  0.4229 0.4718   6.216326e+00   6.269609e+00
   1_occ:  0.4226 0.4725   6.215685e+00   6.269802e+00
   2_bss:  0.4211 0.4665   6.216903e+00   6.269373e+00
   2_xyz:  0.3518 0.4246   6.103434e+00   6.217903e+00
   2_adp:  0.3308 0.4142   6.071634e+00   6.201932e+00
   2_occ:  0.3307 0.4143   6.071419e+00   6.201847e+00
   3_bss:  0.3285 0.4102   6.069425e+00   6.198836e+00
   3_xyz:  0.2758 0.3456   5.922611e+00   6.079427e+00
   3_adp:  0.2576 0.3270   5.875638e+00   6.042711e+00
   3_occ:  0.2574 0.3265   5.874638e+00   6.041320e+00
   4_bss:  0.2566 0.3250   5.872277e+00   6.039681e+00
   4_xyz:  0.1979 0.2554   5.637983e+00   5.837850e+00
   4_adp:  0.1770 0.2382   5.552664e+00   5.769791e+00
   4_occ:  0.1769 0.2382   5.552093e+00   5.769070e+00
   5_bss:  0.1767 0.2384   5.552405e+00   5.769700e+00
   5_xyz:  0.1469 0.1995   5.385022e+00   5.614608e+00
   5_adp:  0.1379 0.1910   5.340658e+00   5.576337e+00
   5_occ:  0.1378 0.1910   5.340665e+00   5.576645e+00
   5_bss:  0.1383 0.1920   5.344210e+00   5.579419e+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   6.593   9.646   7.445   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.593   9.646   7.445   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.593   9.646   7.445   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.593   9.646   7.445   0.000   0.000   0.000
   2_bss:  0.323  40.381   2.996   5.615   4.301   0.000   0.000   0.000
   2_xyz:  0.323  40.381   2.996   5.615   4.301   0.000   0.000   0.000
   2_adp:  0.323  40.381   2.996   5.615   4.301   0.000   0.000   0.000
   2_occ:  0.323  40.381   2.996   5.615   4.301   0.000   0.000   0.000
   3_bss:  0.311  40.381   1.203   2.647   1.819   0.000   0.000   0.000
   3_xyz:  0.311  40.381   1.203   2.647   1.819   0.000   0.000   0.000
   3_adp:  0.311  40.381   1.203   2.647   1.819   0.000   0.000   0.000
   3_occ:  0.311  40.381   1.203   2.647   1.819   0.000   0.000   0.000
   4_bss:  0.305  40.382   0.258   1.526   0.620   0.000   0.000   0.000
   4_xyz:  0.305  40.382   0.258   1.526   0.620   0.000   0.000   0.000
   4_adp:  0.305  40.382   0.258   1.526   0.620   0.000   0.000   0.000
   4_occ:  0.305  40.382   0.258   1.526   0.620   0.000   0.000   0.000
   5_bss:  0.319  52.487  -0.389   0.608  -0.084   0.000  -0.000  -0.000
   5_xyz:  0.319  52.487  -0.389   0.608  -0.084   0.000  -0.000  -0.000
   5_adp:  0.319  52.487  -0.389   0.608  -0.084   0.000  -0.000  -0.000
   5_occ:  0.319  52.487  -0.389   0.608  -0.084   0.000  -0.000  -0.000
   5_bss:  0.320  55.248  -0.450   0.290  -0.236   0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  66.503 0.3083  0.3678    83877.292
   1_bss:  65.961 0.3137  0.4599    81111.493
   1_xyz:  63.225 0.3476  0.4926    72169.604
   1_adp:  61.322 0.3725  0.6078    69784.301
   1_occ:  61.211 0.3740  0.6111    69891.350
   2_bss:  60.942 0.3772  0.5557    69381.864
   2_xyz:  50.292 0.5145  0.7810    55035.356
   2_adp:  48.031 0.5431  0.8241    51199.288
   2_occ:  48.062 0.5426  0.8232    51194.816
   3_bss:  47.734 0.5465  0.7637    50524.464
   3_xyz:  37.917 0.6658  0.9008    33775.106
   3_adp:  35.402 0.6957  0.9183    30320.598
   3_occ:  35.348 0.6963  0.9183    30198.011
   4_bss:  35.169 0.6982  0.8849    29910.600
   4_xyz:  26.221 0.7970  0.9690    17386.767
   4_adp:  23.752 0.8234  0.9723    14865.969
   4_occ:  23.749 0.8234  0.9721    14855.250
   5_bss:  23.717 0.8238  0.9475    14867.600
   5_xyz:  19.585 0.8646  0.9734    10451.573
   5_adp:  18.482 0.8756  0.9712     9673.233
   5_occ:  18.490 0.8755  0.9710     9678.786
   5_bss:  18.543 0.8752  0.9653     9773.602
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.090   5.3764e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.090   5.3764e+01
   1_xyz:   1.770  0.014  0.109 18.373  0.007  4.121   1.5642e-01
   1_adp:   1.770  0.014  0.109 18.373  0.007  4.121   1.5642e-01
   1_occ:   1.770  0.014  0.109 18.373  0.007  4.121   1.5642e-01
   2_bss:   1.770  0.014  0.109 18.373  0.007  4.121   1.5642e-01
   2_xyz:   1.526  0.012  0.103 17.984  0.006  4.111   1.4517e-01
   2_adp:   1.526  0.012  0.103 17.984  0.006  4.111   1.4517e-01
   2_occ:   1.526  0.012  0.103 17.984  0.006  4.111   1.4517e-01
   3_bss:   1.526  0.012  0.103 17.984  0.006  4.111   1.4517e-01
   3_xyz:   1.171  0.008  0.079 16.367  0.004  4.126   8.0573e-02
   3_adp:   1.171  0.008  0.079 16.367  0.004  4.126   8.0573e-02
   3_occ:   1.171  0.008  0.079 16.367  0.004  4.126   8.0573e-02
   4_bss:   1.171  0.008  0.079 16.367  0.004  4.126   8.0573e-02
   4_xyz:   1.153  0.009  0.079 15.786  0.004  4.121   8.2137e-02
   4_adp:   1.153  0.009  0.079 15.786  0.004  4.121   8.2137e-02
   4_occ:   1.153  0.009  0.079 15.786  0.004  4.121   8.2137e-02
   5_bss:   1.153  0.009  0.079 15.786  0.004  4.121   8.2137e-02
   5_xyz:   1.169  0.008  0.086 15.865  0.004  4.113   7.7811e-02
   5_adp:   1.169  0.008  0.086 15.865  0.004  4.113   7.7811e-02
   5_occ:   1.169  0.008  0.086 15.865  0.004  4.113   7.7811e-02
   5_bss:   1.169  0.008  0.086 15.865  0.004  4.113   7.7811e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.081   6.9655e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.081   6.9655e+00
   1_xyz:  15.296  0.177  0.488 87.749  0.050  2.067   1.0349e-01
   1_adp:  15.296  0.177  0.488 87.749  0.050  2.067   1.0349e-01
   1_occ:  15.296  0.177  0.488 87.749  0.050  2.067   1.0349e-01
   2_bss:  15.296  0.177  0.488 87.749  0.050  2.067   1.0349e-01
   2_xyz:   9.818  0.109  0.343 89.437  0.049  2.012   8.8317e-02
   2_adp:   9.818  0.109  0.343 89.437  0.049  2.012   8.8317e-02
   2_occ:   9.818  0.109  0.343 89.437  0.049  2.012   8.8317e-02
   3_bss:   9.818  0.109  0.343 89.437  0.049  2.012   8.8317e-02
   3_xyz:   8.692  0.049  0.270 85.784  0.033  2.181   6.0462e-02
   3_adp:   8.692  0.049  0.270 85.784  0.033  2.181   6.0462e-02
   3_occ:   8.692  0.049  0.270 85.784  0.033  2.181   6.0462e-02
   4_bss:   8.692  0.049  0.270 85.784  0.033  2.181   6.0462e-02
   4_xyz:   7.409  0.058  0.267 85.596  0.033  2.226   1.0702e-01
   4_adp:   7.409  0.058  0.267 85.596  0.033  2.226   1.0702e-01
   4_occ:   7.409  0.058  0.267 85.596  0.033  2.226   1.0702e-01
   5_bss:   7.409  0.058  0.267 85.596  0.033  2.226   1.0702e-01
   5_xyz:   9.128  0.053  0.544 84.096  0.035  2.280   4.8363e-02
   5_adp:   9.128  0.053  0.544 84.096  0.035  2.280   4.8363e-02
   5_occ:   9.128  0.053  0.544 84.096  0.035  2.280   4.8363e-02
   5_bss:   9.128  0.053  0.544 84.096  0.035  2.280   4.8363e-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: 110.95   0.00  17.19  82.22   0.00  15.49 110.95   0.00  26.48
   1_occ: 110.95   0.00  17.19  82.22   0.00  15.49 110.95   0.00  26.48
   2_bss: 110.95   0.00  17.19  82.22   0.00  15.49 110.95   0.00  26.48
   2_xyz: 110.95   0.00  17.19  82.22   0.00  15.49 110.95   0.00  26.48
   2_adp: 104.79   0.00  16.24  71.49   0.00  13.75 104.79   0.00  29.76
   2_occ: 104.79   0.00  16.24  71.49   0.00  13.75 104.79   0.00  29.76
   3_bss: 104.79   0.00  16.24  71.49   0.00  13.75 104.79   0.00  29.76
   3_xyz: 104.79   0.00  16.24  71.49   0.00  13.75 104.79   0.00  29.76
   3_adp: 101.58   0.00  16.49  88.77   0.00  13.02 101.58   2.85  35.42
   3_occ: 101.58   0.00  16.49  88.77   0.00  13.02 101.58   2.85  35.42
   4_bss: 101.58   0.00  16.49  88.77   0.00  13.02 101.58   2.85  35.42
   4_xyz: 101.58   0.00  16.49  88.77   0.00  13.02 101.58   2.85  35.42
   4_adp: 103.02   0.00  17.47 103.02   0.00  12.40  91.82   3.33  45.11
   4_occ: 103.02   0.00  17.47 103.02   0.00  12.40  91.82   3.33  45.11
   5_bss: 103.02   0.00  17.47 103.02   0.00  12.40  91.82   3.33  45.11
   5_xyz: 103.02   0.00  17.47 103.02   0.00  12.40  91.82   3.33  45.11
   5_adp: 111.85   0.00  17.05 111.85   0.00  11.77  92.40   4.24  45.80
   5_occ: 111.85   0.00  17.05 111.85   0.00  11.77  92.40   4.24  45.80
   5_bss: 111.86   0.00  17.05 111.86   0.00  11.77  92.40   4.24  45.80
------------------------------------------------------------------------
 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:    1.137    0.028    0.412
   1_adp:    1.137    0.028    0.412
   1_occ:    1.137    0.028    0.412
   2_bss:    1.137    0.028    0.412
   2_xyz:    1.857    0.026    0.646
   2_adp:    1.857    0.026    0.646
   2_occ:    1.857    0.026    0.646
   3_bss:    1.857    0.026    0.646
   3_xyz:    2.001    0.045    0.744
   3_adp:    2.001    0.045    0.744
   3_occ:    2.001    0.045    0.744
   4_bss:    2.001    0.045    0.744
   4_xyz:    1.945    0.022    0.881
   4_adp:    1.945    0.022    0.881
   4_occ:    1.945    0.022    0.881
   5_bss:    1.945    0.022    0.881
   5_xyz:    1.922    0.043    0.933
   5_adp:    1.922    0.043    0.933
   5_occ:    1.922    0.043    0.933
   5_bss:    1.922    0.043    0.933
------------------------------------------------------------------------

CPU time actual refinement: 376.99


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1067/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_1067/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1067/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1067/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1067/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 376.84 
  Macro-tasks:
    bulk solvent and scale       = 41.64  
    individual site refinement   = 168.18 
    weights calculation          = 34.05  
    collect and process          = 6.26   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 250.23 
  Micro-tasks:
    mask                            = 3.14   
    f_calc                          = 123.03 
    alpha_beta                      = 8.28   
    target                          = 1.14   
    gradients_wrt_atomic_parameters = 133.68 
    fmodel                         = 7.19   
    r_factors                      = 0.23   
    phase_errors                   = 9.75   
    foms                           = 0.24   
    TOTAL for micro-tasks          = 286.68 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.244 micro seconds
Total CPU time: 6.51 minutes
from_scatterers_fft:    642 calls, 122.53 s
gradients_fft:          586 calls, 120.09 s

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

# Date 2008-01-16 Time 03:08:08 PST -0800 (1200481688.06 s)
Start R-work = 0.5090, R-free = 0.5048 (no bulk solvent and anisotropic scale)
Final R-work = 0.1538, R-free = 0.2097 (no bulk solvent and anisotropic scale)

Start R-work = 0.5020, R-free = 0.4957
Final R-work = 0.1383, R-free = 0.1920