# Date 2008-01-16 Time 03:19:22 PST -0800 (1200482362.10 s)
#phil __OFF__

Command line arguments: "../1189.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 31848
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1189

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (71.655, 47.8686, 84.6622, 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: (71.655, 47.8686, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.124 1.96152
Completeness in resolution range: 0.913368
Completeness with d_max=infinity: 0.910693

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1240
                             d_min =   1.9615

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.655, 47.8686, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.124 1.96152
Completeness in resolution range: 0.913368
Completeness with d_max=infinity: 0.910693

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1245 -  4.1987 [2256/2285]  2032   224   9.9%
  bin  2:  4.1987 -  3.3445 [2151/2174]  1934   217  10.1%
  bin  3:  3.3445 -  2.9252 [2127/2152]  1913   214  10.1%
  bin  4:  2.9252 -  2.6593 [2124/2141]  1914   210   9.9%
  bin  5:  2.6593 -  2.4696 [2083/2126]  1880   203   9.7%
  bin  6:  2.4696 -  2.3245 [2094/2122]  1879   215  10.3%
  bin  7:  2.3245 -  2.2085 [2092/2128]  1885   207   9.9%
  bin  8:  2.2085 -  2.1126 [2054/2096]  1848   206  10.0%
  bin  9:  2.1126 -  2.0315 [2014/2115]  1809   205  10.2%
  bin 10:  2.0315 -  1.9615 [ 594/2108]   536    58   9.8%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1189/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: 0.15 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:
        1.53 -     2.20: 22
        2.20 -     2.88: 1257
        2.88 -     3.55: 4399
        3.55 -     4.23: 9171
        4.23 -     4.90: 13307
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.529 3.040 -x+1/2,-y+1,z+1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.537 3.120 -x+1/2,-y+1,z-1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.561 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.565 3.040 -x+1/2,-y+1,z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.686 3.040 -x+1/2,-y+1,z-1/2
  ... (remaining 28151 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_1189/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1189/model_refine_001.geo

CPU time processing inputs: 9.04


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.655 47.8686 84.6622 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: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5076   r_free= 0.5013   ksol= 0.00   Bsol= 0.00   scale= 0.767    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.91 A                  |
| x-ray target function (ml) for work reflections: 6.307860                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1245 -  4.6837 0.99   1463  166 0.4212 0.4201      6.6492      6.6335|
|  2:  4.6837 -  3.7360 0.99   1398  154 0.4373 0.4603      6.8603      6.9335|
|  3:  3.7360 -  3.2692 0.99   1382  148 0.4902 0.4243      6.7119      6.6645|
|  4:  3.2692 -  2.9728 0.99   1364  154 0.5109 0.4854      6.5397      6.5225|
|  5:  2.9728 -  2.7611 0.99   1371  153 0.5373 0.5641      6.3799      6.3813|
|  6:  2.7611 -  2.5992 0.99   1355  154 0.5375 0.4949      6.2928      6.2015|
|  7:  2.5992 -  2.4696 0.98   1340  139 0.5370 0.4861      6.2592      6.2073|
|  8:  2.4696 -  2.3625 0.98   1338  152 0.5448 0.5782      6.1534      6.1966|
|  9:  2.3625 -  2.2719 0.99   1349  154 0.5522 0.5565      6.1518      6.1267|
| 10:  2.2719 -  2.1937 0.98   1335  150 0.5249 0.5314       6.074      6.1276|
| 11:  2.1937 -  2.1253 0.97   1341  145 0.5366 0.5503      6.0406      5.9901|
| 12:  2.1253 -  2.0647 0.98   1301  147 0.5496 0.5437      5.9304      5.9688|
| 13:  2.0647 -  2.0105 0.76   1034  120 0.5554 0.5517      5.8765      5.8382|
| 14:  2.0105 -  1.9615 0.19    259   23 0.5700 0.5313      5.7882      5.7954|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1245 -  4.6837  1463   166  0.66  38.08   0.78     0.69      85979.45|
|  2:  4.6837 -  3.7360  1398   154  0.64  40.28   0.85     0.71     129021.65|
|  3:  3.7360 -  3.2692  1382   148  0.50  51.51   0.78     0.62     140873.60|
|  4:  3.2692 -  2.9728  1364   154  0.39  60.58   0.77     0.50     125327.71|
|  5:  2.9728 -  2.7611  1371   153  0.31  66.98   0.70     0.39      99293.73|
|  6:  2.7611 -  2.5992  1355   154  0.31  66.65   0.71     0.38      80816.04|
|  7:  2.5992 -  2.4696  1340   139  0.31  66.91   0.72     0.35      69054.35|
|  8:  2.4696 -  2.3625  1338   152  0.28  69.26   0.70     0.34      65392.28|
|  9:  2.3625 -  2.2719  1349   154  0.20  74.96   0.71     0.24      61768.73|
| 10:  2.2719 -  2.1937  1335   150  0.14  79.29   0.73     0.17      60458.65|
| 11:  2.1937 -  2.1253  1341   145  0.10  82.23   0.77     0.13      55566.91|
| 12:  2.1253 -  2.0647  1301   147  0.11  81.86   0.71     0.15      51607.15|
| 13:  2.0647 -  2.0105  1034   120  0.11  81.47   0.70     0.15      43907.20|
| 14:  2.0105 -  1.9615   259    23  0.09  83.08   0.66     0.12      37719.13|
|alpha:            min =        0.12 max =            0.71 mean =         0.38|
|beta:             min =    37719.13 max =       140873.60 mean =     82718.29|
|figures of merit: min =        0.00 max =            1.00 mean =         0.32|
|phase err.(work): min =        0.00 max =           89.99 mean =        65.79|
|phase err.(test): min =        0.00 max =           89.99 mean =        65.93|
|-----------------------------------------------------------------------------|

============================== 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 = 22.486727             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.349   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.317083              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.375   (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 |  1.160 -  1.534:        5 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.534 -  1.908:       21 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.908 -  2.282:      164 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.282 -  2.656:      660 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.656 -  3.030:     1440 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.030 -  3.404:     2566 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.404 -  3.778:     3920 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.778 -  4.152:     5029 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.152 -  4.526:     6586 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.526 -  4.900:     7774 |
|-----------------------------------------------------------------------------|
|-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 |       53.988 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  1.160 |       2.175 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.102)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 12.102)------------------------------------------|
|    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: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5113   r_free= 0.5060   ksol= 0.00   Bsol= 0.00   scale= 0.739    |
|                                                                             |
| 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: 6.308398                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5011   r_free= 0.4904   ksol= 0.30   Bsol= 20.00   scale= 0.945   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.40,9.77,7.05,0.00,0.00,0.00); trace/3= 8.07                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.96 A                  |
| x-ray target function (ml) for work reflections: 6.306245                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 17.754769             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 85.165   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.730703              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.954   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5011      final r-factor (work) = 0.4492          |
| start r-factor (free) = 0.4904      final r-factor (free) = 0.4713          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 109.9505 = 17.75 * 0.50 * 6.3039 + 1.00 * 53.9885                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 55.6640 = 17.75 * 0.50 * 6.2521 + 1.00 * 0.1612                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4492      final r-factor (work) = 0.4148          |
| start r-factor (free) = 0.4713      final r-factor (free) = 0.4630          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.8354 = 1.73 * 1.00 * 6.2521 + 1.00 * 0.0148                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.7778 = 1.73 * 1.00 * 6.2146 + 1.00 * 0.0222                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.102)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    145.00  16.96    None  None   None       |
|    all(noH): 2823   0      0.00    145.00  16.96    None  None   None       |
|    Sol.    : 438    0      0.00    145.00  27.73    None  None   None       |
|    Mac.    : 2385   0      0.00    86.63   14.99    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 -  14.500: 1482   |   5:    72.499 -  86.998:   20        |
|      1:    14.500 -  28.999:  893   |   6:    86.998 - 101.498:    6        |
|      2:    28.999 -  43.499:  304   |   7:   101.498 - 115.998:    1        |
|      3:    43.499 -  57.999:   82   |   8:   115.998 - 130.497:    1        |
|      4:    57.999 -  72.499:   33   |   9:   130.497 - 144.997:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4148 r_free = 0.4630             target_work(ml) = 6.208         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4146 r_free = 0.4635             target_work(ml) = 6.206         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4146   r_free= 0.4635   ksol= 0.30   Bsol= 20.00   scale= 1.097   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (7.40,9.77,7.05,0.00,0.00,0.00); trace/3= 8.07                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.84 A                  |
| x-ray target function (ml) for work reflections: 6.206232                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4137   r_free= 0.4583   ksol= 0.31   Bsol= 35.21   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.25,6.15,4.67,0.00,0.00,0.00); trace/3= 5.03                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.85 A                  |
| x-ray target function (ml) for work reflections: 6.207449                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.721099             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.431  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.832421              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 131.168  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4137      final r-factor (work) = 0.3500          |
| start r-factor (free) = 0.4583      final r-factor (free) = 0.4205          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 45.8861 = 14.72 * 0.50 * 6.2122 + 1.00 * 0.1607                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 45.3441 = 14.72 * 0.50 * 6.1449 + 1.00 * 0.1143                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3500      final r-factor (work) = 0.3322          |
| start r-factor (free) = 0.4205      final r-factor (free) = 0.4123          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.1371 = 0.83 * 1.00 * 6.1449 + 1.00 * 0.0220                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0810 = 0.83 * 1.00 * 6.0855 + 1.00 * 0.0153                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.102)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    135.53  16.03    None  None   None       |
|    all(noH): 2823   0      0.00    135.53  16.03    None  None   None       |
|    Sol.    : 438    0      0.00    135.53  30.56    None  None   None       |
|    Mac.    : 2385   0      0.00    83.87   13.37    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  13.554: 1539   |   5:    67.767 -  81.321:   10        |
|      1:    13.554 -  27.107:  824   |   6:    81.321 -  94.874:    5        |
|      2:    27.107 -  40.660:  312   |   7:    94.874 - 108.427:    1        |
|      3:    40.660 -  54.214:   90   |   8:   108.427 - 121.981:    0        |
|      4:    54.214 -  67.767:   41   |   9:   121.981 - 135.534:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3322 r_free = 0.4123             target_work(ml) = 6.072         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3320 r_free = 0.4127             target_work(ml) = 6.072         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3320   r_free= 0.4127   ksol= 0.31   Bsol= 35.21   scale= 1.068   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (4.25,6.15,4.67,0.00,0.00,0.00); trace/3= 5.03                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.072169                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3305   r_free= 0.4100   ksol= 0.31   Bsol= 58.57   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.13,3.38,2.32,0.00,0.00,0.00); trace/3= 2.61                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.072477                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.076105             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.601  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.577628              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 101.167  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3305      final r-factor (work) = 0.2657          |
| start r-factor (free) = 0.4100      final r-factor (free) = 0.3354          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.7758 = 10.08 * 0.50 * 6.0860 + 1.00 * 0.1143                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.3285 = 10.08 * 0.50 * 6.0023 + 1.00 * 0.0886                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2657      final r-factor (work) = 0.2460          |
| start r-factor (free) = 0.3354      final r-factor (free) = 0.3146          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.4796 = 0.58 * 1.00 * 6.0023 + 1.00 * 0.0125                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3966 = 0.58 * 1.00 * 5.8597 + 1.00 * 0.0119                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.102)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    131.00  16.11    None  None   None       |
|    all(noH): 2823   0      0.00    131.00  16.11    None  None   None       |
|    Sol.    : 438    0      2.12    131.00  36.48    None  None   None       |
|    Mac.    : 2385   0      0.00    77.25   12.37    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  13.100: 1597   |   5:    65.499 -  78.599:   21        |
|      1:    13.100 -  26.200:  705   |   6:    78.599 -  91.698:    3        |
|      2:    26.200 -  39.299:  283   |   7:    91.698 - 104.798:    1        |
|      3:    39.299 -  52.399:  158   |   8:   104.798 - 117.898:    0        |
|      4:    52.399 -  65.499:   54   |   9:   117.898 - 130.998:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2460 r_free = 0.3146             target_work(ml) = 5.830         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2458 r_free = 0.3139             target_work(ml) = 5.829         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2458   r_free= 0.3139   ksol= 0.31   Bsol= 58.57   scale= 1.038   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.13,3.38,2.32,0.00,0.00,0.00); trace/3= 2.61                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.36 A                  |
| x-ray target function (ml) for work reflections: 5.828809                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2449   r_free= 0.3123   ksol= 0.31   Bsol= 57.45   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.86,1.72,0.76,0.00,0.00,0.00); trace/3= 1.11                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.36 A                  |
| x-ray target function (ml) for work reflections: 5.827292                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.960420              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.907  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.384253              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.301  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2449      final r-factor (work) = 0.1907          |
| start r-factor (free) = 0.3123      final r-factor (free) = 0.2470          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.6266 = 4.96 * 0.50 * 5.8616 + 1.00 * 0.0886                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.3003 = 4.96 * 0.50 * 5.7356 + 1.00 * 0.0747                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1907      final r-factor (work) = 0.1703          |
| start r-factor (free) = 0.2470      final r-factor (free) = 0.2305          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.9514 = 1.38 * 1.00 * 5.7356 + 1.00 * 0.0118                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.7039 = 1.38 * 1.00 * 5.5532 + 1.00 * 0.0168                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.102)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    118.01  17.27    None  None   None       |
|    all(noH): 2823   0      0.00    118.01  17.27    None  None   None       |
|    Sol.    : 438    0      3.16    118.01  46.65    None  None   None       |
|    Mac.    : 2385   0      0.00    108.55  11.88    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.801: 1561   |   5:    59.006 -  70.808:   74        |
|      1:    11.801 -  23.603:  689   |   6:    70.808 -  82.609:   43        |
|      2:    23.603 -  35.404:  186   |   7:    82.609 -  94.410:   25        |
|      3:    35.404 -  47.205:  124   |   8:    94.410 - 106.212:   10        |
|      4:    47.205 -  59.006:  109   |   9:   106.212 - 118.013:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1703 r_free = 0.2305             target_work(ml) = 5.517         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1702 r_free = 0.2302             target_work(ml) = 5.517         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1702   r_free= 0.2302   ksol= 0.31   Bsol= 57.45   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.86,1.72,0.76,0.00,0.00,0.00); trace/3= 1.11                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.25 A                  |
| x-ray target function (ml) for work reflections: 5.516517                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1706   r_free= 0.2309   ksol= 0.32   Bsol= 64.21   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.26,1.00,0.46,0.00,0.00,0.00); trace/3= 0.58                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.519292                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.555997              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 110.517  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.264279              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 138.725  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1706      final r-factor (work) = 0.1455          |
| start r-factor (free) = 0.2309      final r-factor (free) = 0.1989          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.9529 = 3.56 * 0.50 * 5.5558 + 1.00 * 0.0747                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.7713 = 3.56 * 0.50 * 5.4556 + 1.00 * 0.0712                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1455      final r-factor (work) = 0.1409          |
| start r-factor (free) = 0.1989      final r-factor (free) = 0.1903          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.4586 = 0.26 * 1.00 * 5.4556 + 1.00 * 0.0168                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.4508 = 0.26 * 1.00 * 5.3697 + 1.00 * 0.0317                               |
|-----------------------------------------------------------------------------|
| number of iterations = 11      |    number of function evaluations = 11     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.102)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    113.97  16.52    None  None   None       |
|    all(noH): 2823   0      0.00    113.97  16.52    None  None   None       |
|    Sol.    : 438    0      3.50    113.97  44.85    None  None   None       |
|    Mac.    : 2385   0      0.00    107.59  11.32    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 -  11.397: 1642   |   5:    56.983 -  68.379:   65        |
|      1:    11.397 -  22.793:  654   |   6:    68.379 -  79.776:   45        |
|      2:    22.793 -  34.190:  144   |   7:    79.776 -  91.173:   24        |
|      3:    34.190 -  45.586:  129   |   8:    91.173 - 102.569:    9        |
|      4:    45.586 -  56.983:  108   |   9:   102.569 - 113.966:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1409 r_free = 0.1903             target_work(ml) = 5.348         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1407 r_free = 0.1903             target_work(ml) = 5.348         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1407   r_free= 0.1903   ksol= 0.32   Bsol= 64.21   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.26,1.00,0.46,0.00,0.00,0.00); trace/3= 0.58                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.347762                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1245 -  4.6837 0.99   1463  166 0.0995 0.1313      5.4179      5.6153|
|  2:  4.6837 -  3.7360 0.99   1398  154 0.0945 0.1237      5.5189      5.7812|
|  3:  3.7360 -  3.2692 0.99   1382  148 0.1302 0.1916      5.6402      5.9927|
|  4:  3.2692 -  2.9728 0.99   1364  154 0.1648 0.1926      5.6549      5.8159|
|  5:  2.9728 -  2.7611 0.99   1371  153 0.1704 0.2040      5.5463      5.6947|
|  6:  2.7611 -  2.5992 0.99   1355  154 0.1629 0.2586      5.4493      5.6963|
|  7:  2.5992 -  2.4696 0.98   1340  139 0.1607 0.2052      5.3831      5.5638|
|  8:  2.4696 -  2.3625 0.98   1338  152 0.1589 0.1954      5.2945        5.44|
|  9:  2.3625 -  2.2719 0.99   1349  154 0.1526 0.2426      5.2216       5.506|
| 10:  2.2719 -  2.1937 0.98   1335  150 0.1542 0.2069      5.1924       5.454|
| 11:  2.1937 -  2.1253 0.97   1341  145 0.1471 0.2140      5.1263      5.3511|
| 12:  2.1253 -  2.0647 0.98   1301  147 0.1498 0.2291      5.0737       5.299|
| 13:  2.0647 -  2.0105 0.76   1034  120 0.1515 0.1938      4.9731      5.1386|
| 14:  2.0105 -  1.9615 0.19    259   23 0.1412 0.2012      4.8369      5.1718|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1245 -  4.6837  1463   166  0.93  10.27   0.96     0.94       8524.74|
|  2:  4.6837 -  3.7360  1398   154  0.94   9.40   1.01     0.99      10761.35|
|  3:  3.7360 -  3.2692  1382   148  0.91  14.54   1.04     1.04      14257.36|
|  4:  3.2692 -  2.9728  1364   154  0.88  18.68   1.01     0.98      15144.02|
|  5:  2.9728 -  2.7611  1371   153  0.85  21.35   1.01     0.99      13629.51|
|  6:  2.7611 -  2.5992  1355   154  0.85  21.24   1.00     0.95      11546.76|
|  7:  2.5992 -  2.4696  1340   139  0.86  20.96   1.00     0.96      10051.67|
|  8:  2.4696 -  2.3625  1338   152  0.86  20.63   1.00     0.96       8510.71|
|  9:  2.3625 -  2.2719  1349   154  0.86  20.33   1.01     0.98       7368.31|
| 10:  2.2719 -  2.1937  1335   150  0.86  20.24   0.99     0.94       6899.75|
| 11:  2.1937 -  2.1253  1341   145  0.86  20.43   0.99     0.95       6454.84|
| 12:  2.1253 -  2.0647  1301   147  0.86  21.03   1.00     0.98       6056.88|
| 13:  2.0647 -  2.0105  1034   120  0.85  21.15   0.99     0.98       4832.10|
| 14:  2.0105 -  1.9615   259    23  0.86  20.47   0.99     0.97       3805.93|
|alpha:            min =        0.94 max =            1.04 mean =         0.97|
|beta:             min =     3805.93 max =        15144.02 mean =      9570.83|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.95 mean =        18.37|
|phase err.(test): min =        0.00 max =           89.85 mean =        17.57|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1411   r_free= 0.1905   ksol= 0.32   Bsol= 59.87   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.28,0.28,-0.01,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.350007                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.12 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1411   r_free= 0.1905   ksol= 0.32   Bsol= 59.87   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.28,0.28,-0.01,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.350007                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1245 -  4.6837 0.99   1463  166 0.1022 0.1319      5.4349      5.6232|
|  2:  4.6837 -  3.7360 0.99   1398  154 0.0948 0.1246       5.525      5.7888|
|  3:  3.7360 -  3.2692 0.99   1382  148 0.1307 0.1901      5.6425       5.985|
|  4:  3.2692 -  2.9728 0.99   1364  154 0.1649 0.1924      5.6549      5.8129|
|  5:  2.9728 -  2.7611 0.99   1371  153 0.1710 0.2041      5.5475       5.697|
|  6:  2.7611 -  2.5992 0.99   1355  154 0.1631 0.2577      5.4492      5.6954|
|  7:  2.5992 -  2.4696 0.98   1340  139 0.1606 0.2059      5.3836      5.5654|
|  8:  2.4696 -  2.3625 0.98   1338  152 0.1588 0.1958      5.2951      5.4418|
|  9:  2.3625 -  2.2719 0.99   1349  154 0.1523 0.2430      5.2214      5.5061|
| 10:  2.2719 -  2.1937 0.98   1335  150 0.1541 0.2072      5.1923      5.4556|
| 11:  2.1937 -  2.1253 0.97   1341  145 0.1469 0.2141      5.1257      5.3503|
| 12:  2.1253 -  2.0647 0.98   1301  147 0.1498 0.2297      5.0748      5.3014|
| 13:  2.0647 -  2.0105 0.76   1034  120 0.1515 0.1935      4.9732      5.1378|
| 14:  2.0105 -  1.9615 0.19    259   23 0.1414 0.2005      4.8361      5.1673|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1245 -  4.6837  1463   166  0.93  10.42   0.96     0.94       8671.11|
|  2:  4.6837 -  3.7360  1398   154  0.94   9.46   1.01     0.99      10926.35|
|  3:  3.7360 -  3.2692  1382   148  0.91  14.61   1.03     1.04      14367.15|
|  4:  3.2692 -  2.9728  1364   154  0.88  18.63   1.01     0.98      15090.25|
|  5:  2.9728 -  2.7611  1371   153  0.85  21.33   1.00     0.98      13618.02|
|  6:  2.7611 -  2.5992  1355   154  0.85  21.23   0.99     0.94      11549.15|
|  7:  2.5992 -  2.4696  1340   139  0.86  20.97   0.99     0.95      10072.52|
|  8:  2.4696 -  2.3625  1338   152  0.86  20.65   0.99     0.95       8532.57|
|  9:  2.3625 -  2.2719  1349   154  0.86  20.34   1.00     0.96       7383.68|
| 10:  2.2719 -  2.1937  1335   150  0.86  20.23   0.98     0.93       6905.34|
| 11:  2.1937 -  2.1253  1341   145  0.86  20.42   0.98     0.93       6454.35|
| 12:  2.1253 -  2.0647  1301   147  0.86  21.05   0.98     0.96       6072.59|
| 13:  2.0647 -  2.0105  1034   120  0.85  21.14   0.97     0.96       4829.98|
| 14:  2.0105 -  1.9615   259    23  0.86  20.44   0.97     0.95       3791.98|
|alpha:            min =        0.93 max =            1.04 mean =         0.96|
|beta:             min =     3791.98 max =        15090.25 mean =      9605.43|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.96 mean =        18.39|
|phase err.(test): min =        0.00 max =           89.96 mean =        17.58|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.102)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.26    114.23  16.78    None  None   None       |
|    all(noH): 2823   0      0.26    114.23  16.78    None  None   None       |
|    Sol.    : 438    0      3.76    114.23  45.11    None  None   None       |
|    Mac.    : 2385   0      0.26    107.85  11.58    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:     0.259 -  11.656: 1642   |   5:    57.242 -  68.639:   65        |
|      1:    11.656 -  23.053:  654   |   6:    68.639 -  80.035:   45        |
|      2:    23.053 -  34.449:  144   |   7:    80.035 -  91.432:   24        |
|      3:    34.449 -  45.846:  129   |   8:    91.432 - 102.828:    9        |
|      4:    45.846 -  57.242:  108   |   9:   102.828 - 114.225:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 364         
Filter by distance & map next to the model:
   mapped sites are within: 0.465 - 5.736
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 361 from: 364
   mapped sites are within: 0.731 - 5.736

peak=    8.041 closest distance to " NH2 ARG A  66 " =    2.022
peak=    7.338 closest distance to " CG2 VAL A 296 " =    1.390
peak=    7.054 closest distance to " CG2 VAL A 230 " =    1.341
peak=    6.931 closest distance to " O   HOH Z  37 " =    1.811
peak=    6.868 closest distance to " O   HOH Z 279 " =    1.391
peak=    6.819 closest distance to " O   HOH Z 400 " =    0.968
peak=    5.910 closest distance to " CG  ARG A 138 " =    1.297
peak=    5.775 closest distance to " CG  LEU A   5 " =    1.372
peak=    5.585 closest distance to " O   HOH Z 111 " =    2.041
peak=    5.576 closest distance to " O   HOH Z  11 " =    1.587
peak=    5.476 closest distance to " O   HOH Z 117 " =    1.349
peak=    5.422 closest distance to " O   HOH Z 291 " =    1.497
peak=    5.318 closest distance to " CG  GLN A  77 " =    0.892
peak=    5.306 closest distance to " O   HOH Z 182 " =    1.413
peak=    5.253 closest distance to " NH1BARG A 275 " =    1.353
peak=    5.084 closest distance to " O   HOH Z 221 " =    1.566
peak=    4.997 closest distance to " CD2 LEU A   5 " =    1.261
peak=    4.927 closest distance to " O   HOH Z 277 " =    1.657
peak=    4.896 closest distance to " NH2BARG A 102 " =    1.051
peak=    4.885 closest distance to " CG  PRO A  54 " =    1.263
peak=    4.807 closest distance to " CD1AILE A 234 " =    1.161
peak=    4.771 closest distance to " O   HOH Z  49 " =    1.335
peak=    4.759 closest distance to " O   HOH Z 124 " =    1.713
peak=    4.754 closest distance to " O   HOH Z  69 " =    1.862
peak=    4.722 closest distance to " O   HOH Z 246 " =    1.636
peak=    4.714 closest distance to " O   HOH Z 126 " =    2.068
peak=    4.690 closest distance to " O   HOH Z 210 " =    1.523
peak=    4.684 closest distance to " O   HOH Z 431 " =    1.637
peak=    4.639 closest distance to " O   HOH Z 426 " =    1.336
peak=    4.588 closest distance to " O   HOH Z 402 " =    1.501
peak=    4.551 closest distance to " O   HOH Z 411 " =    2.744
peak=    4.545 closest distance to " O   HOH Z 278 " =    1.147
peak=    4.545 closest distance to " CG  PRO A 280 " =    0.979
peak=    4.498 closest distance to " NE2 HIS A 115 " =    0.824
peak=    4.462 closest distance to " CA  ALA A  21 " =    1.463
peak=    4.443 closest distance to " O   HOH Z 394 " =    1.930
peak=    4.424 closest distance to " CB  VAL A 230 " =    1.347
peak=    4.399 closest distance to " O   HOH Z 134 " =    2.051
peak=    4.355 closest distance to " O   HOH Z 102 " =    1.281
peak=    4.350 closest distance to " O   HOH Z  61 " =    1.410
peak=    4.343 closest distance to " OG ASER A 164 " =    0.845
peak=    4.335 closest distance to " NH1 ARG A 138 " =    0.980
peak=    4.319 closest distance to " O   HOH Z  63 " =    1.896
peak=    4.304 closest distance to " CD2 LEU A 228 " =    1.288
peak=    4.278 closest distance to " CA  ARG A  66 " =    1.046
peak=    4.276 closest distance to " O   HOH Z 374 " =    1.212
peak=    4.274 closest distance to " O   HOH Z   4 " =    1.188
peak=    4.274 closest distance to " CB  ALA A 100 " =    1.543
peak=    4.272 closest distance to " O   HOH Z 186 " =    1.547
peak=    4.259 closest distance to " CB  PRO A 198 " =    1.130
peak=    4.235 closest distance to " CB  SER A  63 " =    1.362
peak=    4.228 closest distance to " CB  ARG A 275 " =    1.002
peak=    4.227 closest distance to " O   HOH Z 433 " =    1.993
peak=    4.225 closest distance to " O   HOH Z  54 " =    1.320
peak=    4.224 closest distance to " O   HOH Z  80 " =    2.281
peak=    4.200 closest distance to " O   HOH Z 369 " =    2.057
peak=    4.195 closest distance to " OE1 GLN A  11 " =    1.974
peak=    4.182 closest distance to " CE  LYS A 119 " =    1.392
peak=    4.180 closest distance to " O   HOH Z  48 " =    2.041
peak=    4.172 closest distance to " O   HOH Z 426 " =    2.087
peak=    4.170 closest distance to " CB  TRP A 179 " =    1.379
peak=    4.151 closest distance to " CA  ALA A 160 " =    1.046
peak=    4.150 closest distance to " O   HOH Z  47 " =    1.835
peak=    4.140 closest distance to " O   HOH Z 156 " =    3.366
peak=    4.136 closest distance to " O   HOH Z 389 " =    1.958
peak=    4.124 closest distance to " O   HOH Z  15 " =    2.272
peak=    4.090 closest distance to " CB  GLN A 183 " =    1.217
peak=    4.087 closest distance to " O   HOH Z 395 " =    1.450
peak=    4.084 closest distance to " CB  GLN A  58 " =    0.859
peak=    4.078 closest distance to " O   HOH Z 416 " =    1.503
peak=    4.076 closest distance to " OG ASER A 134 " =    1.311
peak=    4.069 closest distance to " CD ALYS A 290 " =    1.188
peak=    4.068 closest distance to " CG1BVAL A 121 " =    1.401
peak=    4.062 closest distance to " NE2 GLN A  89 " =    1.217
peak=    4.040 closest distance to " CB  SER A  62 " =    0.953
peak=    4.033 closest distance to " O   HOH Z  68 " =    1.803
peak=    4.026 closest distance to " O   HOH Z 215 " =    1.656
peak=    4.022 closest distance to " O   HOH Z 178 " =    1.214
peak=    4.015 closest distance to " CB  ASN A 187 " =    1.244
peak=    4.014 closest distance to " CB  TYR A 169 " =    1.008
peak=    4.006 closest distance to " CB  PRO A  54 " =    0.749
peak=    4.006 closest distance to " CB  GLN A 223 " =    1.466
peak=    4.003 closest distance to " CB  ALA A 256 " =    1.183
peak=    4.002 closest distance to " O   HOH Z  47 " =    1.593
peak=    3.986 closest distance to " CG1 VAL A 153 " =    1.100
peak=    3.976 closest distance to " O   HOH Z 108 " =    1.489
peak=    3.974 closest distance to " O   HOH Z   5 " =    1.590
peak=    3.974 closest distance to " CB BVAL A  41 " =    1.233
peak=    3.970 closest distance to " O   HOH Z 136 " =    1.485
peak=    3.961 closest distance to " CA  GLY A 196 " =    0.977
peak=    3.958 closest distance to " O   HOH Z 234 " =    3.664
peak=    3.945 closest distance to " CB  GLN A 194 " =    0.855
peak=    3.941 closest distance to " CA  GLU A 152 " =    0.945
peak=    3.939 closest distance to " O   HOH Z 192 " =    1.534
peak=    3.937 closest distance to " O   HOH Z 272 " =    1.134
peak=    3.936 closest distance to " CA  TYR A  30 " =    1.061
peak=    3.935 closest distance to " O   HOH Z 217 " =    1.656
peak=    3.924 closest distance to " O   HOH Z 410 " =    1.259
peak=    3.921 closest distance to " O   HOH Z 243 " =    1.147
peak=    3.915 closest distance to " O   PRO A 198 " =    1.584
peak=    3.904 closest distance to " CD1 TRP A 274 " =    1.087
peak=    3.896 closest distance to " O   HOH Z 133 " =    1.806
peak=    3.892 closest distance to " O   HOH Z  89 " =    3.728
peak=    3.888 closest distance to " O   HOH Z 301 " =    1.543
peak=    3.883 closest distance to " N   GLN A  55 " =    0.882
peak=    3.874 closest distance to " O   HOH Z 427 " =    3.571
peak=    3.872 closest distance to " O   HOH Z 132 " =    1.233
peak=    3.867 closest distance to " O   HOH Z  88 " =    3.278
peak=    3.862 closest distance to " O   HOH Z 124 " =    1.913
peak=    3.861 closest distance to " CG  PRO A 243 " =    1.200
peak=    3.854 closest distance to " NZ  LYS A 117 " =    3.067
peak=    3.852 closest distance to " CD  ARG A 269 " =    0.901
peak=    3.842 closest distance to " CD  LYS A 166 " =    1.630
peak=    3.837 closest distance to " O   HOH Z 240 " =    2.181
peak=    3.834 closest distance to " CD  ARG A 138 " =    1.180
peak=    3.833 closest distance to " O   HOH Z 131 " =    0.886
peak=    3.831 closest distance to " O   HOH Z 183 " =    1.465
peak=    3.808 closest distance to " O   HOH Z 112 " =    1.600
peak=    3.797 closest distance to " O   HOH Z 411 " =    1.514
peak=    3.793 closest distance to " CG1 ILE A  33 " =    1.355
peak=    3.789 closest distance to " OE1 GLN A  58 " =    5.736
peak=    3.789 closest distance to " O   HOH Z 174 " =    1.529
peak=    3.772 closest distance to " O   HOH Z 339 " =    1.243
peak=    3.767 closest distance to " C   SER A  32 " =    1.119
peak=    3.767 closest distance to " CG2 THR A 221 " =    0.992
peak=    3.755 closest distance to " CG AARG A 275 " =    1.000
peak=    3.748 closest distance to " O   HOH Z  43 " =    1.959
peak=    3.739 closest distance to " O   HOH Z 404 " =    1.586
peak=    3.731 closest distance to " O   GLY A 211 " =    1.207
peak=    3.729 closest distance to " O   HOH Z 193 " =    1.824
peak=    3.707 closest distance to " O   HOH Z 261 " =    1.743
peak=    3.682 closest distance to " O   HOH Z 276 " =    1.507
peak=    3.681 closest distance to " O   HOH Z  99 " =    2.572
peak=    3.679 closest distance to " O   HOH Z  19 " =    2.271
peak=    3.678 closest distance to " O   HOH Z 324 " =    1.468
peak=    3.678 closest distance to " CA  LEU A 282 " =    1.105
peak=    3.677 closest distance to " O   HOH Z 128 " =    2.165
peak=    3.672 closest distance to " CB  TRP A 179 " =    1.592
peak=    3.664 closest distance to " O   HOH Z  92 " =    1.187
peak=    3.657 closest distance to " CB  TRP A 266 " =    1.034
peak=    3.655 closest distance to " O   HOH Z 225 " =    2.058
peak=    3.655 closest distance to " O   HOH Z 207 " =    2.680
peak=    3.651 closest distance to " CB  GLU A 277 " =    0.784
peak=    3.646 closest distance to " O   HOH Z 425 " =    1.635
peak=    3.644 closest distance to " CD  LYS A 119 " =    1.157
peak=    3.642 closest distance to " O   HOH Z 417 " =    1.212
peak=    3.634 closest distance to " O   HOH Z 281 " =    3.941
peak=    3.630 closest distance to " N   LYS A 166 " =    0.844
peak=    3.626 closest distance to " ND2 ASN A  45 " =    1.360
peak=    3.620 closest distance to " O   HOH Z  47 " =    1.760
peak=    3.616 closest distance to " CB  ALA A 137 " =    1.232
peak=    3.614 closest distance to " N   HIS A 108 " =    1.921
peak=    3.613 closest distance to " CB  SER A  62 " =    0.979
peak=    3.605 closest distance to " O   GLY A  91 " =    1.262
peak=    3.604 closest distance to " N   TYR A  15 " =    1.010
peak=    3.602 closest distance to " CB  ASN A 285 " =    0.841
peak=    3.594 closest distance to " O   HOH Z 132 " =    2.446
peak=    3.592 closest distance to " O   HOH Z  39 " =    1.750
peak=    3.590 closest distance to " O   HOH Z 232 " =    2.103
peak=    3.589 closest distance to " O   HOH Z  44 " =    1.804
peak=    3.588 closest distance to " CB  MET A  47 " =    1.057
peak=    3.580 closest distance to " O   HOH Z 144 " =    1.550
peak=    3.579 closest distance to " O   HOH Z   1 " =    2.703
peak=    3.579 closest distance to " CB  ALA A   1 " =    1.305
peak=    3.572 closest distance to " O   ASN A 301 " =    2.573
peak=    3.567 closest distance to " CB  MET A  40 " =    0.786
peak=    3.561 closest distance to " CD1 TRP A 266 " =    1.229
peak=    3.559 closest distance to " O   HOH Z 172 " =    2.049
peak=    3.559 closest distance to " CB  TRP A 123 " =    1.075
peak=    3.552 closest distance to " NZ  LYS A 166 " =    3.380
peak=    3.542 closest distance to " CG2 THR A  42 " =    0.907
peak=    3.541 closest distance to " O   HOH Z 331 " =    1.350
peak=    3.535 closest distance to " CG  PRO A 198 " =    1.316
peak=    3.535 closest distance to " O   HOH Z  30 " =    1.801
peak=    3.533 closest distance to " OG  SER A  97 " =    3.360
peak=    3.529 closest distance to " NH1 ARG A  14 " =    1.145
peak=    3.528 closest distance to " CD2 LEU A 255 " =    1.305
peak=    3.524 closest distance to " O   HOH Z 196 " =    2.261
peak=    3.519 closest distance to " O   HOH Z 418 " =    1.560
peak=    3.518 closest distance to " OD1 ASN A 217 " =    1.603
peak=    3.517 closest distance to " NH1 ARG A  56 " =    1.192
peak=    3.512 closest distance to " O   HOH Z  84 " =    0.992
peak=    3.512 closest distance to " O   HOH Z 126 " =    1.890
peak=    3.511 closest distance to " O   HOH Z 422 " =    2.611
peak=    3.505 closest distance to " O   HOH Z 363 " =    1.003
peak=    3.501 closest distance to " CB  ASP A 124 " =    0.935
peak=    3.495 closest distance to " O   HOH Z 327 " =    2.859
peak=    3.490 closest distance to " O   HOH Z 155 " =    1.733
peak=    3.489 closest distance to " CG  MET A 185 " =    1.423
peak=    3.487 closest distance to " O   HOH Z 236 " =    1.904
peak=    3.486 closest distance to " CA  ALA A 295 " =    1.031
peak=    3.480 closest distance to " O   HOH Z 150 " =    3.340
peak=    3.477 closest distance to " OD2 ASP A 286 " =    3.062
peak=    3.475 closest distance to " CB  GLN A  88 " =    1.261
peak=    3.472 closest distance to " N   ASN A  39 " =    1.226
peak=    3.470 closest distance to " CB  VAL A 202 " =    1.426
peak=    3.465 closest distance to " O   HOH Z 352 " =    1.227
peak=    3.464 closest distance to " O   ALA A 165 " =    1.257
peak=    3.462 closest distance to " O   HOH Z 368 " =    2.320
peak=    3.461 closest distance to " CA  ILE A  33 " =    1.568
peak=    3.458 closest distance to " O   HOH Z 272 " =    2.083
peak=    3.458 closest distance to " O   GLN A  55 " =    0.900
peak=    3.457 closest distance to " O   HOH Z  78 " =    1.344
peak=    3.456 closest distance to " OD2 ASP A 200 " =    1.351
peak=    3.456 closest distance to " O   HOH Z 359 " =    2.148
peak=    3.455 closest distance to " CA  THR A 246 " =    1.201
peak=    3.450 closest distance to " NH1AARG A 145 " =    1.092
peak=    3.446 closest distance to " CA  ALA A 100 " =    1.198
peak=    3.444 closest distance to " CB  PHE A  61 " =    0.902
peak=    3.441 closest distance to " CA  VAL A  41 " =    0.775
peak=    3.440 closest distance to " O   HOH Z 387 " =    2.569
peak=    3.438 closest distance to " OD1 ASP A 238 " =    0.915
peak=    3.433 closest distance to " CB  LEU A 228 " =    1.276
peak=    3.431 closest distance to " CB  GLN A  58 " =    1.470
peak=    3.430 closest distance to " CB  PHE A  16 " =    1.456
peak=    3.418 closest distance to " CB  SER A  26 " =    0.986
peak=    3.412 closest distance to " O   HOH Z 368 " =    2.930
peak=    3.408 closest distance to " CB  GLN A  73 " =    1.035
peak=    3.408 closest distance to " CB  ILE A 199 " =    1.169
peak=    3.398 closest distance to " O   HOH Z 118 " =    1.832
peak=    3.396 closest distance to " O   HOH Z 386 " =    2.378
peak=    3.393 closest distance to " CA  ASP A 140 " =    1.401
peak=    3.393 closest distance to " O   HOH Z 118 " =    1.561
peak=    3.391 closest distance to " O   HOH Z  85 " =    2.178
peak=    3.389 closest distance to " O   HOH Z 139 " =    4.573
peak=    3.384 closest distance to " OG  SER A  62 " =    3.749
peak=    3.382 closest distance to " CD1 LEU A 228 " =    1.382
peak=    3.380 closest distance to " CB  SER A 141 " =    1.002
peak=    3.379 closest distance to " CA  ASP A 124 " =    0.731
peak=    3.375 closest distance to " CZ3 TRP A  92 " =    1.166
peak=    3.373 closest distance to " N   TYR A 247 " =    1.349
peak=    3.370 closest distance to " OG  SER A  22 " =    2.823
peak=    3.369 closest distance to " CG2 THR A 251 " =    1.214
peak=    3.367 closest distance to " CA  ASN A 127 " =    1.172
peak=    3.360 closest distance to " O   HOH Z 223 " =    1.253
peak=    3.360 closest distance to " O   HOH Z  63 " =    2.036
peak=    3.359 closest distance to " O   HOH Z 373 " =    1.654
peak=    3.358 closest distance to " CZ  PHE A 218 " =    1.187
peak=    3.358 closest distance to " CG2 VAL A 265 " =    1.261
peak=    3.358 closest distance to " O   HOH Z 316 " =    2.991
peak=    3.357 closest distance to " CE1 TYR A 186 " =    1.353
peak=    3.352 closest distance to " O   HOH Z  94 " =    2.422
peak=    3.352 closest distance to " CB  THR A  31 " =    1.489
peak=    3.344 closest distance to " CG1 ILE A 120 " =    1.158
peak=    3.343 closest distance to " O   HOH Z 185 " =    1.827
peak=    3.341 closest distance to " O   HOH Z 174 " =    1.835
peak=    3.340 closest distance to " CE3 TRP A  85 " =    1.055
peak=    3.336 closest distance to " O   HOH Z 422 " =    1.034
peak=    3.336 closest distance to " CA  ALA A 248 " =    1.181
peak=    3.334 closest distance to " N   GLY A 111 " =    1.278
peak=    3.331 closest distance to " CD  LYS A 289 " =    1.145
peak=    3.331 closest distance to " CG2 VAL A  67 " =    0.990
peak=    3.328 closest distance to " O   HOH Z 258 " =    2.279
peak=    3.325 closest distance to " OE1 GLN A  58 " =    1.254
peak=    3.320 closest distance to " CD  GLU A 236 " =    1.211
peak=    3.320 closest distance to " CA  SER A  12 " =    1.359
peak=    3.313 closest distance to " OG BSER A 258 " =    3.083
peak=    3.313 closest distance to " CA  LEU A 101 " =    1.472
peak=    3.313 closest distance to " ND1 HIS A  81 " =    1.451
peak=    3.311 closest distance to " CG  PRO A 213 " =    1.347
peak=    3.310 closest distance to " O   HOH Z 234 " =    2.073
peak=    3.309 closest distance to " CG2 THR A 220 " =    0.743
peak=    3.301 closest distance to " CD  ARG A 159 " =    0.797
peak=    3.301 closest distance to " CB  ARG A  56 " =    1.007
peak=    3.286 closest distance to " O   SER A  62 " =    1.044
peak=    3.281 closest distance to " O   HOH Z  76 " =    1.205
peak=    3.280 closest distance to " OE1 GLU A   2 " =    1.939
peak=    3.278 closest distance to " O   HOH Z 154 " =    1.243
peak=    3.277 closest distance to " CD1 LEU A   5 " =    1.419
peak=    3.276 closest distance to " NH2 ARG A 156 " =    1.146
peak=    3.275 closest distance to " O   PHE A  61 " =    0.957
peak=    3.274 closest distance to " CA  LYS A 117 " =    1.329
peak=    3.273 closest distance to " O   SER A 164 " =    1.207
peak=    3.269 closest distance to " CB  LYS A  76 " =    1.041
peak=    3.269 closest distance to " CA  ILE A 106 " =    0.827
peak=    3.266 closest distance to " CD  PRO A 280 " =    1.008
peak=    3.264 closest distance to " O   HOH Z 392 " =    1.350
peak=    3.262 closest distance to " N   ALA A 100 " =    0.879
peak=    3.262 closest distance to " O   HOH Z  22 " =    2.462
peak=    3.260 closest distance to " OG1 THR A 294 " =    1.679
peak=    3.256 closest distance to " O   HOH Z 315 " =    2.059
peak=    3.254 closest distance to " O   HOH Z 298 " =    5.232
peak=    3.254 closest distance to " O   HOH Z 209 " =    1.120
peak=    3.254 closest distance to " O   HOH Z 426 " =    3.144
peak=    3.253 closest distance to " O   HOH Z 130 " =    2.833
peak=    3.252 closest distance to " CZ  PHE A 192 " =    1.031
peak=    3.248 closest distance to " CG1 ILE A  49 " =    1.800
peak=    3.245 closest distance to " O   HOH Z 214 " =    1.042
peak=    3.244 closest distance to " O   HOH Z  93 " =    2.675
peak=    3.243 closest distance to " O   HOH Z  78 " =    2.176
peak=    3.242 closest distance to " CB  SER A  28 " =    1.056
peak=    3.242 closest distance to " CA  SER A  87 " =    0.769
peak=    3.240 closest distance to " O   HOH Z  50 " =    3.500
peak=    3.238 closest distance to " CA  ALA A   9 " =    1.207
peak=    3.235 closest distance to " CB  ASP A 140 " =    0.789
peak=    3.234 closest distance to " CB  ASP A 107 " =    1.224
peak=    3.233 closest distance to " O   HOH Z 379 " =    1.545
peak=    3.233 closest distance to " NE AARG A 275 " =    1.457
peak=    3.233 closest distance to " CB  ALA A  71 " =    1.296
peak=    3.227 closest distance to " CG  GLN A  88 " =    0.979
peak=    3.222 closest distance to " O   HOH Z 189 " =    1.530
peak=    3.222 closest distance to " O   HOH Z 135 " =    2.153
peak=    3.222 closest distance to " NH2 ARG A  79 " =    1.500
peak=    3.220 closest distance to " CB  ALA A 114 " =    1.499
peak=    3.212 closest distance to " O   HOH Z 336 " =    1.714
peak=    3.209 closest distance to " O   THR A  31 " =    1.483
peak=    3.207 closest distance to " O   HOH Z  13 " =    1.761
peak=    3.206 closest distance to " NZ  LYS A 181 " =    1.010
peak=    3.202 closest distance to " O   HOH Z  66 " =    2.073
peak=    3.201 closest distance to " CD1 LEU A 300 " =    1.169
peak=    3.201 closest distance to " N   ASN A 110 " =    1.229
peak=    3.198 closest distance to " O   HOH Z  99 " =    1.995
peak=    3.196 closest distance to " CB  TYR A 116 " =    1.785
peak=    3.195 closest distance to " O   HOH Z 414 " =    1.148
peak=    3.191 closest distance to " CB  LEU A 143 " =    1.125
peak=    3.191 closest distance to " O   HOH Z 303 " =    2.306
peak=    3.187 closest distance to " CA  MET A  40 " =    1.074
peak=    3.185 closest distance to " O   HOH Z 420 " =    5.686
peak=    3.185 closest distance to " O   HOH Z  57 " =    1.654
peak=    3.183 closest distance to " O   HOH Z 200 " =    1.354
peak=    3.182 closest distance to " N   GLU A  53 " =    1.504
peak=    3.181 closest distance to " CB  ARG A 259 " =    1.160
peak=    3.181 closest distance to " O   HOH Z 104 " =    3.584
peak=    3.180 closest distance to " CG ALYS A 290 " =    1.159
peak=    3.174 closest distance to " NZ  LYS A 193 " =    1.397
peak=    3.168 closest distance to " CB  ALA A  34 " =    0.885
peak=    3.165 closest distance to " CG2AVAL A  72 " =    1.800
peak=    3.164 closest distance to " CA  ILE A 263 " =    0.951
peak=    3.160 closest distance to " NE2 GLN A  58 " =    2.563
peak=    3.156 closest distance to " O   HOH Z 130 " =    3.832
peak=    3.154 closest distance to " C   GLY A  80 " =    1.272
peak=    3.148 closest distance to " CD  ARG A  14 " =    1.356
peak=    3.147 closest distance to " CA  LEU A   5 " =    0.962
peak=    3.146 closest distance to " CB  ASN A 148 " =    1.164
peak=    3.146 closest distance to " O   HOH Z 265 " =    2.340
peak=    3.144 closest distance to " C   VAL A 265 " =    1.100
peak=    3.136 closest distance to " CB  LEU A 261 " =    1.195
peak=    3.134 closest distance to " CA  TYR A 116 " =    1.568
peak=    3.133 closest distance to " OD2 ASP A  50 " =    1.150
peak=    3.133 closest distance to " O   ASP A 124 " =    1.360
peak=    3.132 closest distance to " ND2 ASN A 110 " =    1.343
peak=    3.124 closest distance to " O   HOH Z 189 " =    2.724
peak=    3.122 closest distance to " SD  MET A  93 " =    1.726
peak=    3.122 closest distance to " O   HOH Z 271 " =    2.179
peak=    3.113 closest distance to " CA  ARG A 102 " =    1.451
peak=    3.111 closest distance to " CA  GLU A 277 " =    0.908
peak=    3.104 closest distance to " CB  ASN A 217 " =    1.054
peak=    3.100 closest distance to " O   HOH Z 214 " =    1.922
peak=    3.100 closest distance to " O   HOH Z 108 " =    2.281
peak=    3.099 closest distance to " CA  MET A 105 " =    1.544
peak=    3.099 closest distance to " O   HOH Z 258 " =    1.981
peak=    3.097 closest distance to " O   ALA A 158 " =    1.158
peak=    3.093 closest distance to " CB  ALA A 242 " =    1.067
peak=    3.091 closest distance to " CE1 PHE A 208 " =    1.157
peak=    3.087 closest distance to " CB  PHE A  59 " =    1.047
peak=    3.071 closest distance to " O   HOH Z  87 " =    2.306
peak=    3.065 closest distance to " O   HOH Z 423 " =    1.764
peak=    3.055 closest distance to " O   HOH Z 258 " =    3.108
peak=    3.049 closest distance to " CB  MET A 105 " =    1.308
peak=    3.028 closest distance to " O   HOH Z 282 " =    2.552
peak=    2.890 closest distance to " CA  GLN A  55 " =    0.734

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 223         
Filter by distance & map next to the model:
   mapped sites are within: 0.286 - 5.284
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 221 from: 223
   mapped sites are within: 0.711 - 5.284

peak=   -4.897 closest distance to " CG2 VAL A 230 " =    0.973
peak=   -4.527 closest distance to " O   HOH Z 151 " =    1.119
peak=   -4.525 closest distance to " O   HOH Z  52 " =    2.337
peak=   -4.406 closest distance to " O   HOH Z 166 " =    1.729
peak=   -4.368 closest distance to " NH2 ARG A  66 " =    1.256
peak=   -4.290 closest distance to " O   HOH Z  13 " =    1.364
peak=   -4.269 closest distance to " CD2 PHE A  59 " =    2.416
peak=   -4.253 closest distance to " N   GLN A  58 " =    1.572
peak=   -4.228 closest distance to " CG  ARG A 138 " =    0.867
peak=   -4.224 closest distance to " O   HOH Z 221 " =    1.161
peak=   -4.187 closest distance to " OG ASER A 134 " =    1.143
peak=   -4.115 closest distance to " CD  ARG A 138 " =    1.307
peak=   -4.092 closest distance to " N   ARG A 275 " =    1.052
peak=   -4.058 closest distance to " O   HOH Z 380 " =    4.113
peak=   -4.050 closest distance to " O   HOH Z 430 " =    1.324
peak=   -4.044 closest distance to " CG  ASP A 231 " =    0.800
peak=   -4.041 closest distance to " CB  ALA A 291 " =    2.394
peak=   -3.998 closest distance to " ND2 ASN A  74 " =    0.761
peak=   -3.990 closest distance to " O   HOH Z 184 " =    0.790
peak=   -3.985 closest distance to " O   HOH Z 103 " =    2.453
peak=   -3.970 closest distance to " O   HOH Z 266 " =    4.436
peak=   -3.960 closest distance to " O   HOH Z  38 " =    1.075
peak=   -3.959 closest distance to " O   HOH Z 210 " =    0.944
peak=   -3.948 closest distance to " NE2 GLN A  55 " =    2.436
peak=   -3.881 closest distance to " CD1 PHE A  59 " =    1.892
peak=   -3.879 closest distance to " O   HOH Z 124 " =    1.288
peak=   -3.873 closest distance to " O   HOH Z 186 " =    1.146
peak=   -3.858 closest distance to " OH  TYR A 169 " =    0.978
peak=   -3.827 closest distance to " CB  GLN A  55 " =    1.450
peak=   -3.817 closest distance to " C   ASN A 187 " =    1.844
peak=   -3.816 closest distance to " O   HOH Z 198 " =    1.592
peak=   -3.793 closest distance to " CB  ALA A 161 " =    2.609
peak=   -3.762 closest distance to " O   HOH Z 400 " =    1.183
peak=   -3.755 closest distance to " O   HOH Z 290 " =    1.011
peak=   -3.752 closest distance to " C   GLN A  55 " =    1.191
peak=   -3.750 closest distance to " CE2 TRP A  85 " =    1.108
peak=   -3.745 closest distance to " OG1 THR A  82 " =    1.982
peak=   -3.742 closest distance to " O   VAL A 121 " =    0.960
peak=   -3.741 closest distance to " OG1 THR A   4 " =    1.743
peak=   -3.737 closest distance to " O   HOH Z 231 " =    1.297
peak=   -3.735 closest distance to " O   HOH Z 274 " =    2.647
peak=   -3.733 closest distance to " O   HOH Z  91 " =    1.981
peak=   -3.724 closest distance to " O   HOH Z  37 " =    3.648
peak=   -3.716 closest distance to " O   HOH Z 132 " =    0.905
peak=   -3.715 closest distance to " N   SER A 134 " =    1.264
peak=   -3.711 closest distance to " O   HOH Z  19 " =    1.793
peak=   -3.705 closest distance to " N   ALA A 226 " =    2.120
peak=   -3.703 closest distance to " CB  ALA A 227 " =    2.413
peak=   -3.703 closest distance to " CA  ASP A 298 " =    1.061
peak=   -3.701 closest distance to " O   HOH Z 120 " =    0.844
peak=   -3.694 closest distance to " OG  SER A  97 " =    2.366
peak=   -3.693 closest distance to " O   GLY A 136 " =    2.681
peak=   -3.690 closest distance to " O   GLY A 118 " =    2.283
peak=   -3.689 closest distance to " CA  GLY A  23 " =    2.324
peak=   -3.687 closest distance to " C   GLY A  91 " =    1.682
peak=   -3.685 closest distance to " O   PRO A 198 " =    1.282
peak=   -3.678 closest distance to " O   HOH Z  56 " =    1.923
peak=   -3.677 closest distance to " O   HOH Z 241 " =    1.069
peak=   -3.674 closest distance to " CE  MET A  93 " =    1.292
peak=   -3.672 closest distance to " C   THR A 279 " =    1.136
peak=   -3.669 closest distance to " OG  SER A  26 " =    1.527
peak=   -3.662 closest distance to " OE2 GLU A  37 " =    2.639
peak=   -3.655 closest distance to " ND2 ASN A  60 " =    1.426
peak=   -3.651 closest distance to " CD  LYS A 289 " =    2.383
peak=   -3.632 closest distance to " OE2 GLU A   2 " =    1.555
peak=   -3.625 closest distance to " O   HOH Z 166 " =    2.073
peak=   -3.622 closest distance to " CA  SER A 164 " =    1.847
peak=   -3.610 closest distance to " CG  GLN A  58 " =    1.244
peak=   -3.606 closest distance to " C   VAL A 265 " =    0.892
peak=   -3.596 closest distance to " O   HOH Z 222 " =    1.354
peak=   -3.596 closest distance to " CA  GLY A 203 " =    2.308
peak=   -3.582 closest distance to " CE3 TRP A 150 " =    1.837
peak=   -3.574 closest distance to " CG  ARG A 269 " =    2.357
peak=   -3.574 closest distance to " CD2 HIS A 115 " =    1.039
peak=   -3.565 closest distance to " NE2 GLN A  88 " =    0.946
peak=   -3.559 closest distance to " N   ALA A 114 " =    1.111
peak=   -3.535 closest distance to " N   THR A 235 " =    1.162
peak=   -3.530 closest distance to " O   SER A 135 " =    1.925
peak=   -3.529 closest distance to " O   HOH Z  93 " =    1.930
peak=   -3.528 closest distance to " N   GLY A  17 " =    1.543
peak=   -3.526 closest distance to " CB  SER A 146 " =    2.211
peak=   -3.512 closest distance to " NH2AARG A 275 " =    5.284
peak=   -3.502 closest distance to " O   HOH Z 385 " =    4.042
peak=   -3.500 closest distance to " O   HOH Z 325 " =    1.408
peak=   -3.499 closest distance to " O   HOH Z  60 " =    1.691
peak=   -3.493 closest distance to " CD2 LEU A 237 " =    2.699
peak=   -3.491 closest distance to " O   HOH Z 396 " =    1.724
peak=   -3.490 closest distance to " O   HOH Z 179 " =    2.203
peak=   -3.487 closest distance to " O   HOH Z  71 " =    0.711
peak=   -3.485 closest distance to " CD  ARG A 259 " =    1.854
peak=   -3.480 closest distance to " O   HOH Z 100 " =    1.029
peak=   -3.475 closest distance to " CA  ASN A 127 " =    1.047
peak=   -3.472 closest distance to " CG2BVAL A  41 " =    2.573
peak=   -3.470 closest distance to " OG ASER A 164 " =    0.780
peak=   -3.470 closest distance to " OG  SER A  63 " =    1.439
peak=   -3.460 closest distance to " OD2 ASP A 171 " =    1.919
peak=   -3.449 closest distance to " CB  ALA A  43 " =    2.563
peak=   -3.449 closest distance to " CB  LEU A 167 " =    2.105
peak=   -3.447 closest distance to " O   HOH Z  92 " =    1.179
peak=   -3.446 closest distance to " CD2 LEU A 143 " =    2.383
peak=   -3.444 closest distance to " CA  GLU A 277 " =    1.286
peak=   -3.434 closest distance to " O   HOH Z 275 " =    1.561
peak=   -3.433 closest distance to " NH2 ARG A 156 " =    1.178
peak=   -3.423 closest distance to " CA  GLY A 133 " =    1.910
peak=   -3.422 closest distance to " O   HOH Z 246 " =    1.028
peak=   -3.416 closest distance to " CB  ALA A 100 " =    2.030
peak=   -3.396 closest distance to " O   ALA A   1 " =    2.033
peak=   -3.390 closest distance to " CG2 THR A 221 " =    2.419
peak=   -3.389 closest distance to " O   HOH Z 221 " =    1.649
peak=   -3.386 closest distance to " C   SER A 271 " =    1.206
peak=   -3.383 closest distance to " CZ3 TRP A  92 " =    1.124
peak=   -3.382 closest distance to " OG  SER A  28 " =    2.096
peak=   -3.377 closest distance to " OD1 ASN A 148 " =    1.467
peak=   -3.376 closest distance to " O   THR A  18 " =    1.573
peak=   -3.372 closest distance to " CA  TYR A  68 " =    2.663
peak=   -3.372 closest distance to " CG  GLU A   2 " =    1.497
peak=   -3.372 closest distance to " CE  MET A 188 " =    2.240
peak=   -3.371 closest distance to " O   ASP A 253 " =    1.824
peak=   -3.370 closest distance to " C   LEU A 101 " =    0.919
peak=   -3.358 closest distance to " O   ALA A 161 " =    1.460
peak=   -3.357 closest distance to " O   HOH Z 340 " =    1.010
peak=   -3.353 closest distance to " CD2 LEU A 167 " =    1.703
peak=   -3.351 closest distance to " O   HOH Z 208 " =    1.420
peak=   -3.345 closest distance to " O   HOH Z 117 " =    1.232
peak=   -3.340 closest distance to " OD1 ASP A 298 " =    2.117
peak=   -3.329 closest distance to " NH1 ARG A 195 " =    2.718
peak=   -3.329 closest distance to " O   HOH Z 423 " =    1.021
peak=   -3.326 closest distance to " O   HOH Z  17 " =    1.330
peak=   -3.326 closest distance to " NH1 ARG A 195 " =    1.071
peak=   -3.323 closest distance to " CG  GLU A  53 " =    1.442
peak=   -3.321 closest distance to " O   HOH Z 297 " =    3.675
peak=   -3.319 closest distance to " O   HOH Z  40 " =    3.526
peak=   -3.317 closest distance to " O   HOH Z 416 " =    1.078
peak=   -3.308 closest distance to " O   HOH Z 243 " =    1.713
peak=   -3.304 closest distance to " O   ALA A  34 " =    2.053
peak=   -3.299 closest distance to " N   LEU A 261 " =    1.439
peak=   -3.298 closest distance to " O   HOH Z 215 " =    2.969
peak=   -3.295 closest distance to " O   HOH Z 183 " =    1.311
peak=   -3.295 closest distance to " CA  VAL A  67 " =    2.894
peak=   -3.294 closest distance to " N   LYS A 166 " =    1.934
peak=   -3.289 closest distance to " O   TYR A  15 " =    1.411
peak=   -3.283 closest distance to " N   LEU A 282 " =    2.383
peak=   -3.275 closest distance to " O   HOH Z 406 " =    1.371
peak=   -3.275 closest distance to " O   ASN A 170 " =    0.976
peak=   -3.274 closest distance to " CA  SER A 276 " =    1.408
peak=   -3.271 closest distance to " CG  TRP A 266 " =    1.890
peak=   -3.269 closest distance to " O   HOH Z 189 " =    2.229
peak=   -3.265 closest distance to " O   HOH Z 292 " =    1.916
peak=   -3.265 closest distance to " CD  GLN A  77 " =    1.028
peak=   -3.264 closest distance to " O   MET A  47 " =    2.458
peak=   -3.261 closest distance to " CA  VAL A 197 " =    1.100
peak=   -3.260 closest distance to " CB  ALA A 114 " =    2.338
peak=   -3.259 closest distance to " O   LEU A 101 " =    2.857
peak=   -3.257 closest distance to " O   ILE A 120 " =    0.796
peak=   -3.253 closest distance to " CD  GLU A 236 " =    0.937
peak=   -3.250 closest distance to " O   HOH Z 435 " =    1.794
peak=   -3.250 closest distance to " C   MET A 113 " =    0.995
peak=   -3.249 closest distance to " O   GLY A 211 " =    1.426
peak=   -3.249 closest distance to " NE2 HIS A  86 " =    0.949
peak=   -3.243 closest distance to " O   HOH Z 210 " =    2.689
peak=   -3.239 closest distance to " O   HOH Z 402 " =    1.396
peak=   -3.237 closest distance to " O   HOH Z  31 " =    2.344
peak=   -3.236 closest distance to " CG2 ILE A  49 " =    2.724
peak=   -3.235 closest distance to " O   HOH Z 369 " =    2.394
peak=   -3.235 closest distance to " CB  PRO A 163 " =    2.876
peak=   -3.234 closest distance to " N   PHE A  61 " =    0.968
peak=   -3.233 closest distance to " NE2 GLN A  73 " =    1.356
peak=   -3.232 closest distance to " O   HOH Z 377 " =    1.985
peak=   -3.225 closest distance to " O   HOH Z 111 " =    1.421
peak=   -3.223 closest distance to " O   HOH Z  37 " =    1.526
peak=   -3.221 closest distance to " O   HOH Z 231 " =    1.339
peak=   -3.220 closest distance to " O   HOH Z 191 " =    5.266
peak=   -3.220 closest distance to " CB  SER A  63 " =    3.214
peak=   -3.218 closest distance to " CG  MET A 105 " =    0.844
peak=   -3.209 closest distance to " O   LEU A 300 " =    2.620
peak=   -3.208 closest distance to " O   HOH Z 308 " =    1.087
peak=   -3.203 closest distance to " O   HOH Z 113 " =    2.043
peak=   -3.203 closest distance to " O   HOH Z 427 " =    1.377
peak=   -3.202 closest distance to " O   HOH Z 351 " =    1.563
peak=   -3.200 closest distance to " CD1 ILE A  33 " =    1.946
peak=   -3.200 closest distance to " CB  PHE A 130 " =    1.256
peak=   -3.196 closest distance to " SG  CYS A 254 " =    3.154
peak=   -3.190 closest distance to " ND2BASN A 224 " =    2.033
peak=   -3.188 closest distance to " O   ASP A 270 " =    1.878
peak=   -3.187 closest distance to " OE1 GLN A  88 " =    1.042
peak=   -3.185 closest distance to " O   HOH Z 292 " =    1.721
peak=   -3.181 closest distance to " CA  ASN A 110 " =    1.047
peak=   -3.173 closest distance to " O   HOH Z 177 " =    1.433
peak=   -3.172 closest distance to " O   HOH Z 199 " =    1.483
peak=   -3.170 closest distance to " CA  LEU A 222 " =    2.570
peak=   -3.160 closest distance to " O   GLY A  80 " =    2.216
peak=   -3.160 closest distance to " NH1BARG A 190 " =    2.140
peak=   -3.159 closest distance to " CD2 LEU A 237 " =    2.460
peak=   -3.155 closest distance to " O   HOH Z 120 " =    3.937
peak=   -3.148 closest distance to " O   HOH Z  69 " =    0.711
peak=   -3.147 closest distance to " O   HOH Z 414 " =    1.620
peak=   -3.144 closest distance to " O   HOH Z 388 " =    1.666
peak=   -3.144 closest distance to " OD2 ASP A  65 " =    1.097
peak=   -3.141 closest distance to " O   HOH Z 352 " =    0.992
peak=   -3.135 closest distance to " CD2 LEU A 237 " =    2.730
peak=   -3.132 closest distance to " OH  TYR A 172 " =    1.570
peak=   -3.132 closest distance to " O   HOH Z 422 " =    1.746
peak=   -3.132 closest distance to " O   HOH Z 105 " =    2.107
peak=   -3.128 closest distance to " CD  GLN A  55 " =    1.539
peak=   -3.122 closest distance to " CD2 TRP A 274 " =    2.379
peak=   -3.114 closest distance to " O   HOH Z 171 " =    2.509
peak=   -3.113 closest distance to " O   SER A  62 " =    1.774
peak=   -3.108 closest distance to " CB  ALA A  34 " =    2.484
peak=   -3.100 closest distance to " O   LEU A 143 " =    1.213
peak=   -3.097 closest distance to " N   THR A 220 " =    2.080
peak=   -3.093 closest distance to " O   HOH Z  11 " =    1.577
peak=   -3.088 closest distance to " O   HOH Z 234 " =    4.248
peak=   -3.086 closest distance to " O   HOH Z 269 " =    3.840
peak=   -3.084 closest distance to " O   TRP A  85 " =    2.151
peak=   -3.081 closest distance to " CD  LYS A 119 " =    0.887
peak=   -3.066 closest distance to " N   GLN A  55 " =    1.242
peak=   -3.064 closest distance to " O   HOH Z 193 " =    1.180
peak=   -3.059 closest distance to " O   HOH Z 434 " =    1.910
peak=   -3.052 closest distance to " O   HOH Z 410 " =    2.073
peak=   -3.039 closest distance to " O   HOH Z 200 " =    1.420
peak=   -3.006 closest distance to " O   HOH Z 109 " =    1.124

================= 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    :  0.5076 0.5013   6.307860e+00   6.298280e+00
   1_bss:  0.5011 0.4904   6.306245e+00   6.294311e+00
   1_xyz:  0.4492 0.4713   6.246147e+00   6.271410e+00
   1_adp:  0.4148 0.4630   6.207609e+00   6.263108e+00
   1_occ:  0.4146 0.4635   6.206232e+00   6.263258e+00
   2_bss:  0.4137 0.4583   6.207449e+00   6.262797e+00
   2_xyz:  0.3500 0.4205   6.099580e+00   6.214779e+00
   2_adp:  0.3322 0.4123   6.072333e+00   6.198757e+00
   2_occ:  0.3320 0.4127   6.072169e+00   6.198994e+00
   3_bss:  0.3305 0.4100   6.072477e+00   6.198376e+00
   3_xyz:  0.2657 0.3354   5.889733e+00   6.061762e+00
   3_adp:  0.2460 0.3146   5.829931e+00   6.009972e+00
   3_occ:  0.2458 0.3139   5.828809e+00   6.008385e+00
   4_bss:  0.2449 0.3123   5.827292e+00   6.006653e+00
   4_xyz:  0.1907 0.2470   5.603164e+00   5.802116e+00
   4_adp:  0.1703 0.2305   5.517211e+00   5.734752e+00
   4_occ:  0.1702 0.2302   5.516517e+00   5.733831e+00
   5_bss:  0.1706 0.2309   5.519292e+00   5.735777e+00
   5_xyz:  0.1455 0.1989   5.379278e+00   5.608226e+00
   5_adp:  0.1409 0.1903   5.348102e+00   5.569455e+00
   5_occ:  0.1407 0.1903   5.347762e+00   5.569300e+00
   5_bss:  0.1411 0.1905   5.350007e+00   5.570261e+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   7.401   9.765   7.048   0.000   0.000   0.000
   1_xyz:  0.300  20.000   7.401   9.765   7.048   0.000   0.000   0.000
   1_adp:  0.300  20.000   7.401   9.765   7.048   0.000   0.000   0.000
   1_occ:  0.300  20.000   7.401   9.765   7.048   0.000   0.000   0.000
   2_bss:  0.314  35.213   4.252   6.153   4.673   0.000   0.000   0.000
   2_xyz:  0.314  35.213   4.252   6.153   4.673   0.000   0.000   0.000
   2_adp:  0.314  35.213   4.252   6.153   4.673   0.000   0.000   0.000
   2_occ:  0.314  35.213   4.252   6.153   4.673   0.000   0.000   0.000
   3_bss:  0.308  58.570   2.135   3.377   2.324   0.000   0.000   0.000
   3_xyz:  0.308  58.570   2.135   3.377   2.324   0.000   0.000   0.000
   3_adp:  0.308  58.570   2.135   3.377   2.324   0.000   0.000   0.000
   3_occ:  0.308  58.570   2.135   3.377   2.324   0.000   0.000   0.000
   4_bss:  0.315  57.453   0.856   1.721   0.759   0.000   0.000   0.000
   4_xyz:  0.315  57.453   0.856   1.721   0.759   0.000   0.000   0.000
   4_adp:  0.315  57.453   0.856   1.721   0.759   0.000   0.000   0.000
   4_occ:  0.315  57.453   0.856   1.721   0.759   0.000   0.000   0.000
   5_bss:  0.324  64.215   0.262   1.004   0.460   0.000   0.000   0.000
   5_xyz:  0.324  64.215   0.262   1.004   0.460   0.000   0.000   0.000
   5_adp:  0.324  64.215   0.262   1.004   0.460   0.000   0.000   0.000
   5_occ:  0.324  64.215   0.262   1.004   0.460   0.000   0.000   0.000
   5_bss:  0.322  59.868  -0.276   0.284  -0.009   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  65.801 0.3175  0.3770    82707.230
   1_bss:  65.447 0.3204  0.4700    80003.688
   1_xyz:  61.926 0.3647  0.5208    70678.185
   1_adp:  61.071 0.3752  0.5975    68187.208
   1_occ:  60.679 0.3804  0.6072    67988.496
   2_bss:  60.521 0.3823  0.5590    67599.316
   2_xyz:  50.750 0.5080  0.7624    54628.603
   2_adp:  48.045 0.5424  0.8168    50745.517
   2_occ:  48.069 0.5421  0.8163    50803.724
   3_bss:  47.838 0.5449  0.7570    50514.647
   3_xyz:  36.479 0.6825  0.9170    31404.397
   3_adp:  33.190 0.7212  0.9449    27093.372
   3_occ:  33.122 0.7219  0.9452    26972.735
   4_bss:  32.977 0.7233  0.8981    26742.907
   4_xyz:  24.897 0.8111  0.9641    15896.537
   4_adp:  22.635 0.8346  0.9628    13629.476
   4_occ:  22.615 0.8348  0.9628    13613.230
   5_bss:  22.623 0.8350  0.9454    13677.090
   5_xyz:  19.344 0.8670  0.9693    10284.638
   5_adp:  18.289 0.8775  0.9731     9564.187
   5_occ:  18.288 0.8776  0.9729     9569.966
   5_bss:  18.307 0.8775  0.9622     9604.549
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.3988e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.3988e+01
   1_xyz:   1.810  0.014  0.111 18.345  0.007  4.122   1.6123e-01
   1_adp:   1.810  0.014  0.111 18.345  0.007  4.122   1.6123e-01
   1_occ:   1.810  0.014  0.111 18.345  0.007  4.122   1.6123e-01
   2_bss:   1.810  0.014  0.111 18.345  0.007  4.122   1.6123e-01
   2_xyz:   1.333  0.010  0.089 17.126  0.005  4.109   1.1428e-01
   2_adp:   1.333  0.010  0.089 17.126  0.005  4.109   1.1428e-01
   2_occ:   1.333  0.010  0.089 17.126  0.005  4.109   1.1428e-01
   3_bss:   1.333  0.010  0.089 17.126  0.005  4.109   1.1428e-01
   3_xyz:   1.263  0.009  0.089 16.089  0.004  4.115   8.8630e-02
   3_adp:   1.263  0.009  0.089 16.089  0.004  4.115   8.8630e-02
   3_occ:   1.263  0.009  0.089 16.089  0.004  4.115   8.8630e-02
   4_bss:   1.263  0.009  0.089 16.089  0.004  4.115   8.8630e-02
   4_xyz:   1.110  0.009  0.077 15.608  0.004  4.114   7.4713e-02
   4_adp:   1.110  0.009  0.077 15.608  0.004  4.114   7.4713e-02
   4_occ:   1.110  0.009  0.077 15.608  0.004  4.114   7.4713e-02
   5_bss:   1.110  0.009  0.077 15.608  0.004  4.114   7.4713e-02
   5_xyz:   1.107  0.008  0.083 15.519  0.004  4.123   7.1199e-02
   5_adp:   1.107  0.008  0.083 15.519  0.004  4.123   7.1199e-02
   5_occ:   1.107  0.008  0.083 15.519  0.004  4.123   7.1199e-02
   5_bss:   1.107  0.008  0.083 15.519  0.004  4.123   7.1199e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.160   6.9961e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.160   6.9961e+00
   1_xyz:  15.863  0.181  0.500 87.438  0.049  2.116   1.0732e-01
   1_adp:  15.863  0.181  0.500 87.438  0.049  2.116   1.0732e-01
   1_occ:  15.863  0.181  0.500 87.438  0.049  2.116   1.0732e-01
   2_bss:  15.863  0.181  0.500 87.438  0.049  2.116   1.0732e-01
   2_xyz:   9.291  0.092  0.294 86.436  0.044  2.025   8.6466e-02
   2_adp:   9.291  0.092  0.294 86.436  0.044  2.025   8.6466e-02
   2_occ:   9.291  0.092  0.294 86.436  0.044  2.025   8.6466e-02
   3_bss:   9.291  0.092  0.294 86.436  0.044  2.025   8.6466e-02
   3_xyz:   8.629  0.068  0.282 79.786  0.030  2.280   6.2681e-02
   3_adp:   8.629  0.068  0.282 79.786  0.030  2.280   6.2681e-02
   3_occ:   8.629  0.068  0.282 79.786  0.030  2.280   6.2681e-02
   4_bss:   8.629  0.068  0.282 79.786  0.030  2.280   6.2681e-02
   4_xyz:   7.889  0.060  0.258 80.756  0.027  2.268   5.9843e-02
   4_adp:   7.889  0.060  0.258 80.756  0.027  2.268   5.9843e-02
   4_occ:   7.889  0.060  0.258 80.756  0.027  2.268   5.9843e-02
   5_bss:   7.889  0.060  0.258 80.756  0.027  2.268   5.9843e-02
   5_xyz:   7.871  0.055  0.469 89.540  0.032  2.336   4.9700e-02
   5_adp:   7.871  0.055  0.469 89.540  0.032  2.336   4.9700e-02
   5_occ:   7.871  0.055  0.469 89.540  0.032  2.336   4.9700e-02
   5_bss:   7.871  0.055  0.469 89.540  0.032  2.336   4.9700e-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: 145.00   0.00  16.96  86.63   0.00  14.99 145.00   0.00  27.73
   1_occ: 145.00   0.00  16.96  86.63   0.00  14.99 145.00   0.00  27.73
   2_bss: 145.00   0.00  16.96  86.63   0.00  14.99 145.00   0.00  27.73
   2_xyz: 145.00   0.00  16.96  86.63   0.00  14.99 145.00   0.00  27.73
   2_adp: 135.53   0.00  16.03  83.87   0.00  13.37 135.53   0.00  30.56
   2_occ: 135.53   0.00  16.03  83.87   0.00  13.37 135.53   0.00  30.56
   3_bss: 135.53   0.00  16.03  83.87   0.00  13.37 135.53   0.00  30.56
   3_xyz: 135.53   0.00  16.03  83.87   0.00  13.37 135.53   0.00  30.56
   3_adp: 131.00   0.00  16.11  77.25   0.00  12.37 131.00   2.12  36.48
   3_occ: 131.00   0.00  16.11  77.25   0.00  12.37 131.00   2.12  36.48
   4_bss: 131.00   0.00  16.11  77.25   0.00  12.37 131.00   2.12  36.48
   4_xyz: 131.00   0.00  16.11  77.25   0.00  12.37 131.00   2.12  36.48
   4_adp: 118.01   0.00  17.27 108.55   0.00  11.88 118.01   3.16  46.65
   4_occ: 118.01   0.00  17.27 108.55   0.00  11.88 118.01   3.16  46.65
   5_bss: 118.01   0.00  17.27 108.55   0.00  11.88 118.01   3.16  46.65
   5_xyz: 118.01   0.00  17.27 108.55   0.00  11.88 118.01   3.16  46.65
   5_adp: 113.97   0.00  16.52 107.59   0.00  11.32 113.97   3.50  44.85
   5_occ: 113.97   0.00  16.52 107.59   0.00  11.32 113.97   3.50  44.85
   5_bss: 114.23   0.26  16.78 107.85   0.26  11.58 114.23   3.76  45.11
------------------------------------------------------------------------
 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:    1.150    0.023    0.415
   1_adp:    1.150    0.023    0.415
   1_occ:    1.150    0.023    0.415
   2_bss:    1.150    0.023    0.415
   2_xyz:    1.805    0.040    0.608
   2_adp:    1.805    0.040    0.608
   2_occ:    1.805    0.040    0.608
   3_bss:    1.805    0.040    0.608
   3_xyz:    1.889    0.037    0.735
   3_adp:    1.889    0.037    0.735
   3_occ:    1.889    0.037    0.735
   4_bss:    1.889    0.037    0.735
   4_xyz:    1.946    0.060    0.869
   4_adp:    1.946    0.060    0.869
   4_occ:    1.946    0.060    0.869
   5_bss:    1.946    0.060    0.869
   5_xyz:    1.876    0.060    0.907
   5_adp:    1.876    0.060    0.907
   5_occ:    1.876    0.060    0.907
   5_bss:    1.876    0.060    0.907
------------------------------------------------------------------------

CPU time actual refinement: 353.91


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1189/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_1189/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1189/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1189/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_1189/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 353.76 
  Macro-tasks:
    bulk solvent and scale       = 42.51  
    individual site refinement   = 148.53 
    weights calculation          = 32.40  
    collect and process          = 6.25   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 229.79 
  Micro-tasks:
    mask                            = 3.07   
    f_calc                          = 113.82 
    alpha_beta                      = 8.58   
    target                          = 1.23   
    gradients_wrt_atomic_parameters = 122.19 
    fmodel                         = 7.25   
    r_factors                      = 0.15   
    phase_errors                   = 9.74   
    foms                           = 0.23   
    TOTAL for micro-tasks          = 266.26 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.040 micro seconds
Total CPU time: 6.12 minutes
from_scatterers_fft:    618 calls, 113.47 s
gradients_fft:          562 calls, 109.61 s

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

# Date 2008-01-16 Time 03:25:28 PST -0800 (1200482728.34 s)
Start R-work = 0.5076, R-free = 0.5013 (no bulk solvent and anisotropic scale)
Final R-work = 0.1556, R-free = 0.2078 (no bulk solvent and anisotropic scale)

Start R-work = 0.5011, R-free = 0.4904
Final R-work = 0.1411, R-free = 0.1905