# Date 2008-01-16 Time 02:12:07 PST -0800 (1200478327.97 s)
#phil __OFF__

Command line arguments: "../734.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 20566
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 734

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.6012, 45.7567, 87.6859, 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: 2.81, per 1000 atoms: 1.00


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 45.7567, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1092 1.95378
Completeness in resolution range: 0.925144
Completeness with d_max=infinity: 0.922486

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1092
                             d_min =   1.9538

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 45.7567, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1092 1.95378
Completeness in resolution range: 0.925144
Completeness with d_max=infinity: 0.922486

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1096 -  4.1823 [2220/2246]  1997   223  10.0%
  bin  2:  4.1823 -  3.3313 [2146/2166]  1934   212   9.9%
  bin  3:  3.3313 -  2.9137 [2101/2120]  1891   210  10.0%
  bin  4:  2.9137 -  2.6488 [2091/2121]  1875   216  10.3%
  bin  5:  2.6488 -  2.4598 [2088/2107]  1884   204   9.8%
  bin  6:  2.4598 -  2.3153 [2069/2094]  1858   211  10.2%
  bin  7:  2.3153 -  2.1998 [2056/2084]  1847   209  10.2%
  bin  8:  2.1998 -  2.1043 [2033/2069]  1828   205  10.1%
  bin  9:  2.1043 -  2.0235 [2043/2094]  1855   188   9.2%
  bin 10:  2.0235 -  1.9538 [ 742/2073]   661    81  10.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_734/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: 0.12 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.68 -     2.32: 34
        2.32 -     2.97: 1778
        2.97 -     3.61: 4584
        3.61 -     4.26: 9184
        4.26 -     4.90: 12804
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " O   HOH Z  70 " - " O   HOH Z 302 "  1.786 3.040 -x+1/2,-y+1,z+1/2
  " N   ASN A 148 " - " O   HOH Z 138 "  1.794 3.120 x,y-1,z
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28379 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_734/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_734/model_refine_001.geo

CPU time processing inputs: 7.98


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 45.75675 87.68585 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5059   r_free= 0.4965   ksol= 0.00   Bsol= 0.00   scale= 0.773    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.83 A                  |
| x-ray target function (ml) for work reflections: 6.308369                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1096 -  4.6656 0.99   1441  158 0.4394 0.4261      6.6642      6.6796|
|  2:  4.6656 -  3.7214 0.99   1389  158 0.4437 0.4102      6.8712      6.8119|
|  3:  3.7214 -  3.2564 0.99   1368  150 0.4710 0.4300       6.708      6.6683|
|  4:  3.2564 -  2.9611 0.99   1346  155 0.5001 0.4913      6.5588      6.5096|
|  5:  2.9611 -  2.7502 0.99   1353  147 0.5468 0.5416      6.3797      6.4059|
|  6:  2.7502 -  2.5889 0.99   1345  148 0.5322 0.5436      6.2812      6.2239|
|  7:  2.5889 -  2.4598 0.99   1339  149 0.5267 0.4911      6.2468      6.1677|
|  8:  2.4598 -  2.3532 0.98   1318  149 0.5552 0.5387      6.1849      6.1801|
|  9:  2.3532 -  2.2629 0.98   1321  145 0.5391 0.5813      6.1315       6.211|
| 10:  2.2629 -  2.1850 1.00   1342  145 0.5345 0.5420      6.0844      6.0915|
| 11:  2.1850 -  2.1169 0.98   1316  149 0.5176 0.5432        6.03      6.0445|
| 12:  2.1169 -  2.0565 0.98   1307  142 0.5426 0.5583      5.9347      5.9413|
| 13:  2.0565 -  2.0025 0.88   1170  131 0.5600 0.5565      5.8983      5.8133|
| 14:  2.0025 -  1.9538 0.21    275   33 0.5502 0.4060      5.8566       5.835|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1096 -  4.6656  1441   158  0.64  39.45   0.77     0.70      91966.75|
|  2:  4.6656 -  3.7214  1389   158  0.67  38.15   0.84     0.75     125630.47|
|  3:  3.7214 -  3.2564  1368   150  0.54  48.47   0.83     0.69     130379.80|
|  4:  3.2564 -  2.9611  1346   155  0.44  56.43   0.76     0.54     117193.63|
|  5:  2.9611 -  2.7502  1353   147  0.33  64.98   0.71     0.43      94089.87|
|  6:  2.7502 -  2.5889  1345   148  0.30  67.55   0.69     0.36      81525.19|
|  7:  2.5889 -  2.4598  1339   149  0.26  70.36   0.75     0.31      73802.48|
|  8:  2.4598 -  2.3532  1318   149  0.23  72.63   0.71     0.29      67391.85|
|  9:  2.3532 -  2.2629  1321   145  0.20  74.82   0.72     0.26      65138.94|
| 10:  2.2629 -  2.1850  1342   145  0.21  74.26   0.73     0.26      56807.55|
| 11:  2.1850 -  2.1169  1316   149  0.21  74.21   0.77     0.28      54653.14|
| 12:  2.1169 -  2.0565  1307   142  0.22  73.30   0.73     0.30      46922.10|
| 13:  2.0565 -  2.0025  1170   131  0.23  72.72   0.70     0.32      41351.44|
| 14:  2.0025 -  1.9538   275    33  0.29  68.60   0.73     0.34      32886.29|
|alpha:            min =        0.26 max =            0.75 mean =         0.43|
|beta:             min =    32886.29 max =       130379.80 mean =     80583.43|
|figures of merit: min =        0.00 max =            1.00 mean =         0.35|
|phase err.(work): min =        0.00 max =           89.99 mean =        63.34|
|phase err.(test): min =        0.00 max =           89.99 mean =        63.67|
|-----------------------------------------------------------------------------|

============================== 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 = 23.846144             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.459   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.913519              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 78.258   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.196 -  1.566:        4 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.566 -  1.937:       36 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.937 -  2.307:      176 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.307 -  2.677:      712 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.677 -  3.048:     1502 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.048 -  3.418:     2637 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.418 -  3.789:     3952 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.789 -  4.159:     5109 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.159 -  4.530:     6551 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.530 -  4.900:     7743 |
|-----------------------------------------------------------------------------|
|-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 |       53.611 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.088    4.900  1.196 |       2.317 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.759)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

Randomizing
|-ADP statistics (Wilson B = 11.759)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5097   r_free= 0.4948   ksol= 0.00   Bsol= 0.00   scale= 0.745    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.309027                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4977   r_free= 0.4837   ksol= 0.37   Bsol= 20.00   scale= 0.957   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.12,8.77,9.04,0.00,0.00,0.00); trace/3= 7.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.81 A                  |
| x-ray target function (ml) for work reflections: 6.304629                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 18.833969             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.429   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.819380              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 76.193   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4977      final r-factor (work) = 0.4320          |
| start r-factor (free) = 0.4837      final r-factor (free) = 0.4577          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 112.9436 = 18.83 * 0.50 * 6.3006 + 1.00 * 53.6108                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 59.0353 = 18.83 * 0.50 * 6.2522 + 1.00 * 0.1580                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4320      final r-factor (work) = 0.3968          |
| start r-factor (free) = 0.4577      final r-factor (free) = 0.4601          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.3896 = 1.82 * 1.00 * 6.2522 + 1.00 * 0.0144                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.3132 = 1.82 * 1.00 * 6.2068 + 1.00 * 0.0207                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.759)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    86.43   15.88    None  None   None       |
|    all(noH): 2823   0      0.00    86.43   15.88    None  None   None       |
|    Sol.    : 438    0      0.00    84.55   23.64    None  None   None       |
|    Mac.    : 2385   0      0.00    86.43   14.46    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.644:  950   |   5:    43.217 -  51.861:   72        |
|      1:     8.644 -  17.287:  877   |   6:    51.861 -  60.504:   33        |
|      2:    17.287 -  25.930:  497   |   7:    60.504 -  69.148:   11        |
|      3:    25.930 -  34.574:  238   |   8:    69.148 -  77.791:    8        |
|      4:    34.574 -  43.217:  132   |   9:    77.791 -  86.434:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3968 r_free = 0.4601             target_work(ml) = 6.201         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3967 r_free = 0.4597             target_work(ml) = 6.201         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3967   r_free= 0.4597   ksol= 0.37   Bsol= 20.00   scale= 1.102   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.12,8.77,9.04,0.00,0.00,0.00); trace/3= 7.98                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.200912                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3954   r_free= 0.4568   ksol= 0.36   Bsol= 45.00   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.26,5.05,5.33,0.00,0.00,0.00); trace/3= 4.55                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.72 A                  |
| x-ray target function (ml) for work reflections: 6.202477                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 18.590672             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.921  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.881663              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 148.390  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3954      final r-factor (work) = 0.3389          |
| start r-factor (free) = 0.4568      final r-factor (free) = 0.4229          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 57.8235 = 18.59 * 0.50 * 6.2037 + 1.00 * 0.1580                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 57.2289 = 18.59 * 0.50 * 6.1438 + 1.00 * 0.1205                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3389      final r-factor (work) = 0.3210          |
| start r-factor (free) = 0.4229      final r-factor (free) = 0.4102          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.4375 = 0.88 * 1.00 * 6.1438 + 1.00 * 0.0208                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.3758 = 0.88 * 1.00 * 6.0823 + 1.00 * 0.0132                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.759)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    77.12   15.29    None  None   None       |
|    all(noH): 2823   0      0.00    77.12   15.29    None  None   None       |
|    Sol.    : 438    0      0.00    77.12   26.83    None  None   None       |
|    Mac.    : 2385   0      0.00    71.97   13.17    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   7.712:  835   |   5:    38.561 -  46.273:   80        |
|      1:     7.712 -  15.424:  853   |   6:    46.273 -  53.985:   32        |
|      2:    15.424 -  23.137:  551   |   7:    53.985 -  61.698:   15        |
|      3:    23.137 -  30.849:  288   |   8:    61.698 -  69.410:    8        |
|      4:    30.849 -  38.561:  156   |   9:    69.410 -  77.122:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3210 r_free = 0.4102             target_work(ml) = 6.067         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3209 r_free = 0.4096             target_work(ml) = 6.066         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3209   r_free= 0.4096   ksol= 0.36   Bsol= 45.00   scale= 1.059   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.26,5.05,5.33,0.00,0.00,0.00); trace/3= 4.55                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.066396                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3202   r_free= 0.4079   ksol= 0.36   Bsol= 70.52   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.99,2.51,3.46,0.00,0.00,0.00); trace/3= 2.65                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.066999                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.603974              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 114.914  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.913536              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 149.129  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3202      final r-factor (work) = 0.2828          |
| start r-factor (free) = 0.4079      final r-factor (free) = 0.3539          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.2016 = 6.60 * 0.50 * 6.0815 + 1.00 * 0.1204                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.9704 = 6.60 * 0.50 * 6.0249 + 1.00 * 0.0761                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2828      final r-factor (work) = 0.2605          |
| start r-factor (free) = 0.3539      final r-factor (free) = 0.3527          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 17.5672 = 2.91 * 1.00 * 6.0249 + 1.00 * 0.0133                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 17.2705 = 2.91 * 1.00 * 5.9191 + 1.00 * 0.0251                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.759)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.24   17.43    None  None   None       |
|    all(noH): 2823   0      0.00    94.24   17.43    None  None   None       |
|    Sol.    : 438    0      0.00    94.24   36.82    None  None   None       |
|    Mac.    : 2385   0      0.00    82.03   13.87    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.424: 1092   |   5:    47.121 -  56.545:   87        |
|      1:     9.424 -  18.848:  732   |   6:    56.545 -  65.969:   50        |
|      2:    18.848 -  28.273:  418   |   7:    65.969 -  75.393:   27        |
|      3:    28.273 -  37.697:  246   |   8:    75.393 -  84.818:    8        |
|      4:    37.697 -  47.121:  159   |   9:    84.818 -  94.242:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2605 r_free = 0.3527             target_work(ml) = 5.913         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2602 r_free = 0.3526             target_work(ml) = 5.912         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2602   r_free= 0.3526   ksol= 0.36   Bsol= 70.52   scale= 1.043   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.99,2.51,3.46,0.00,0.00,0.00); trace/3= 2.65                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.912372                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2599   r_free= 0.3531   ksol= 0.35   Bsol= 70.43   scale= 1.022   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.31,1.56,2.85,0.00,0.00,0.00); trace/3= 1.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.912329                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.077026              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.495   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.038590              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 131.844  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2599      final r-factor (work) = 0.2161          |
| start r-factor (free) = 0.3531      final r-factor (free) = 0.3002          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.0554 = 6.08 * 0.50 * 5.9172 + 1.00 * 0.0761                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.8327 = 6.08 * 0.50 * 5.8429 + 1.00 * 0.0790                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2161      final r-factor (work) = 0.1949          |
| start r-factor (free) = 0.3002      final r-factor (free) = 0.2686          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.9361 = 2.04 * 1.00 * 5.8429 + 1.00 * 0.0248                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.6538 = 2.04 * 1.00 * 5.7067 + 1.00 * 0.0201                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.759)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.53  17.09    None  None   None       |
|    all(noH): 2823   0      0.00    103.53  17.09    None  None   None       |
|    Sol.    : 438    0      0.36    103.35  44.10    None  None   None       |
|    Mac.    : 2385   0      0.00    103.53  12.13    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.353: 1370   |   5:    51.764 -  62.116:   87        |
|      1:    10.353 -  20.706:  736   |   6:    62.116 -  72.469:   66        |
|      2:    20.706 -  31.058:  236   |   7:    72.469 -  82.822:   20        |
|      3:    31.058 -  41.411:  161   |   8:    82.822 -  93.175:   12        |
|      4:    41.411 -  51.764:  131   |   9:    93.175 - 103.527:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1949 r_free = 0.2686             target_work(ml) = 5.651         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1946 r_free = 0.2683             target_work(ml) = 5.649         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1946   r_free= 0.2683   ksol= 0.35   Bsol= 70.43   scale= 1.034   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.31,1.56,2.85,0.00,0.00,0.00); trace/3= 1.91                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.649381                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1948   r_free= 0.2680   ksol= 0.34   Bsol= 70.43   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.98,0.73,2.61,0.00,0.00,0.00); trace/3= 1.44                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.648133                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.405997              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.987  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.711797              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 130.739  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1948      final r-factor (work) = 0.1596          |
| start r-factor (free) = 0.2680      final r-factor (free) = 0.2259          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.5051 = 5.41 * 0.50 * 5.7070 + 1.00 * 0.0790                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.1317 = 5.41 * 0.50 * 5.5711 + 1.00 * 0.0731                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1596      final r-factor (work) = 0.1461          |
| start r-factor (free) = 0.2259      final r-factor (free) = 0.2042          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9856 = 0.71 * 1.00 * 5.5711 + 1.00 * 0.0201                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8920 = 0.71 * 1.00 * 5.4452 + 1.00 * 0.0161                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.759)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    107.20  15.99    None  None   None       |
|    all(noH): 2823   0      0.00    107.20  15.99    None  None   None       |
|    Sol.    : 438    0      3.29    105.12  44.43    None  None   None       |
|    Mac.    : 2385   0      0.00    107.20  10.77    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.720: 1611   |   5:    53.599 -  64.319:   88        |
|      1:    10.720 -  21.440:  637   |   6:    64.319 -  75.038:   48        |
|      2:    21.440 -  32.159:  179   |   7:    75.038 -  85.758:   28        |
|      3:    32.159 -  42.879:  114   |   8:    85.758 -  96.478:    9        |
|      4:    42.879 -  53.599:  106   |   9:    96.478 - 107.198:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1461 r_free = 0.2042             target_work(ml) = 5.391         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1460 r_free = 0.2039             target_work(ml) = 5.390         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1460   r_free= 0.2039   ksol= 0.34   Bsol= 70.43   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.98,0.73,2.61,0.00,0.00,0.00); trace/3= 1.44                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.390020                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1096 -  4.6656 0.99   1441  158 0.1031 0.1518      5.4676      5.7054|
|  2:  4.6656 -  3.7214 0.99   1389  158 0.0974 0.1394      5.5872      5.8612|
|  3:  3.7214 -  3.2564 0.99   1368  150 0.1348 0.1912      5.6817      5.9838|
|  4:  3.2564 -  2.9611 0.99   1346  155 0.1661 0.2192       5.696      5.8574|
|  5:  2.9611 -  2.7502 0.99   1353  147 0.1739 0.2385      5.5742      5.8505|
|  6:  2.7502 -  2.5889 0.99   1345  148 0.1668 0.2443      5.4572      5.6719|
|  7:  2.5889 -  2.4598 0.99   1339  149 0.1686 0.2151      5.4097       5.584|
|  8:  2.4598 -  2.3532 0.98   1318  149 0.1699 0.2327      5.3668      5.6072|
|  9:  2.3532 -  2.2629 0.98   1321  145 0.1646 0.2382      5.3032      5.5496|
| 10:  2.2629 -  2.1850 1.00   1342  145 0.1473 0.2137      5.1833      5.3926|
| 11:  2.1850 -  2.1169 0.98   1316  149 0.1472 0.2296      5.1704      5.5466|
| 12:  2.1169 -  2.0565 0.98   1307  142 0.1590 0.2484      5.1284      5.4041|
| 13:  2.0565 -  2.0025 0.88   1170  131 0.1616 0.2066      5.0548      5.1805|
| 14:  2.0025 -  1.9538 0.21    275   33 0.1543 0.2206       4.966      5.2591|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1096 -  4.6656  1441   158  0.92  11.35   0.97     0.95      10009.82|
|  2:  4.6656 -  3.7214  1389   158  0.94  10.58   1.04     1.02      13159.32|
|  3:  3.7214 -  3.2564  1368   150  0.90  15.83   1.06     1.06      16566.49|
|  4:  3.2564 -  2.9611  1346   155  0.86  20.00   1.04     1.00      17800.36|
|  5:  2.9611 -  2.7502  1353   147  0.84  22.09   1.02     0.99      14682.37|
|  6:  2.7502 -  2.5889  1345   148  0.84  22.94   1.00     0.94      12332.32|
|  7:  2.5889 -  2.4598  1339   149  0.85  21.86   1.01     0.95      10614.40|
|  8:  2.4598 -  2.3532  1318   149  0.83  23.32   1.02     0.97      10247.36|
|  9:  2.3532 -  2.2629  1321   145  0.84  22.40   1.01     0.94       8809.43|
| 10:  2.2629 -  2.1850  1342   145  0.85  21.73   1.03     0.98       7444.95|
| 11:  2.1850 -  2.1169  1316   149  0.84  22.35   1.03     0.96       7431.24|
| 12:  2.1169 -  2.0565  1307   142  0.84  22.68   1.02     1.00       6916.33|
| 13:  2.0565 -  2.0025  1170   131  0.83  23.66   1.01     0.97       5871.16|
| 14:  2.0025 -  1.9538   275    33  0.88  18.78   1.01     0.98       4159.16|
|alpha:            min =        0.94 max =            1.06 mean =         0.98|
|beta:             min =     4159.16 max =        17800.36 mean =     10888.04|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           90.00 mean =        19.91|
|phase err.(test): min =        0.00 max =           89.56 mean =        18.88|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1461   r_free= 0.2036   ksol= 0.32   Bsol= 60.89   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.41,-0.82,1.23,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.386924                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1461   r_free= 0.2036   ksol= 0.32   Bsol= 60.89   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.41,-0.82,1.23,0.00,0.00,0.00); trace/3= 0.00                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.386924                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1096 -  4.6656 0.99   1441  158 0.1024 0.1454      5.4423      5.6778|
|  2:  4.6656 -  3.7214 0.99   1389  158 0.0974 0.1385       5.578      5.8529|
|  3:  3.7214 -  3.2564 0.99   1368  150 0.1350 0.1902      5.6791      5.9784|
|  4:  3.2564 -  2.9611 0.99   1346  155 0.1668 0.2189      5.6953      5.8556|
|  5:  2.9611 -  2.7502 0.99   1353  147 0.1737 0.2381      5.5729      5.8489|
|  6:  2.7502 -  2.5889 0.99   1345  148 0.1668 0.2446      5.4569      5.6718|
|  7:  2.5889 -  2.4598 0.99   1339  149 0.1688 0.2151      5.4102       5.584|
|  8:  2.4598 -  2.3532 0.98   1318  149 0.1698 0.2331      5.3668      5.6087|
|  9:  2.3532 -  2.2629 0.98   1321  145 0.1645 0.2381      5.3032      5.5493|
| 10:  2.2629 -  2.1850 1.00   1342  145 0.1473 0.2144      5.1837      5.3953|
| 11:  2.1850 -  2.1169 0.98   1316  149 0.1470 0.2298      5.1702      5.5476|
| 12:  2.1169 -  2.0565 0.98   1307  142 0.1590 0.2487      5.1289      5.4046|
| 13:  2.0565 -  2.0025 0.88   1170  131 0.1617 0.2060      5.0548      5.1795|
| 14:  2.0025 -  1.9538 0.21    275   33 0.1544 0.2206       4.965      5.2582|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1096 -  4.6656  1441   158  0.93  11.00   0.96     0.94       9210.20|
|  2:  4.6656 -  3.7214  1389   158  0.94  10.37   1.03     1.02      12654.88|
|  3:  3.7214 -  3.2564  1368   150  0.90  15.68   1.05     1.05      16333.88|
|  4:  3.2564 -  2.9611  1346   155  0.86  19.88   1.03     0.99      17635.38|
|  5:  2.9611 -  2.7502  1353   147  0.85  22.01   1.01     0.97      14601.24|
|  6:  2.7502 -  2.5889  1345   148  0.84  22.92   0.99     0.93      12329.32|
|  7:  2.5889 -  2.4598  1339   149  0.85  21.87   1.00     0.94      10629.84|
|  8:  2.4598 -  2.3532  1318   149  0.83  23.33   1.00     0.96      10264.07|
|  9:  2.3532 -  2.2629  1321   145  0.84  22.42   0.99     0.92       8824.00|
| 10:  2.2629 -  2.1850  1342   145  0.85  21.75   1.01     0.96       7462.50|
| 11:  2.1850 -  2.1169  1316   149  0.84  22.36   1.01     0.94       7449.00|
| 12:  2.1169 -  2.0565  1307   142  0.84  22.69   1.00     0.98       6929.43|
| 13:  2.0565 -  2.0025  1170   131  0.83  23.64   0.99     0.95       5870.61|
| 14:  2.0025 -  1.9538   275    33  0.88  18.71   0.99     0.95       4141.19|
|alpha:            min =        0.92 max =            1.05 mean =         0.97|
|beta:             min =     4141.19 max =        17635.38 mean =     10752.67|
|figures of merit: min =        0.00 max =            1.00 mean =         0.86|
|phase err.(work): min =        0.00 max =           89.97 mean =        19.84|
|phase err.(test): min =        0.00 max =           89.50 mean =        18.80|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.759)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.05    108.25  17.04    None  None   None       |
|    all(noH): 2823   0      1.05    108.25  17.04    None  None   None       |
|    Sol.    : 438    0      4.34    106.17  45.48    None  None   None       |
|    Mac.    : 2385   0      1.05    108.25  11.82    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:     1.048 -  11.768: 1611   |   5:    54.647 -  65.367:   88        |
|      1:    11.768 -  22.488:  637   |   6:    65.367 -  76.087:   48        |
|      2:    22.488 -  33.207:  179   |   7:    76.087 -  86.806:   28        |
|      3:    33.207 -  43.927:  114   |   8:    86.806 -  97.526:    9        |
|      4:    43.927 -  54.647:  106   |   9:    97.526 - 108.246:    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)= 348         
Filter by distance & map next to the model:
   mapped sites are within: 0.383 - 5.846
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 345 from: 348
   mapped sites are within: 0.770 - 5.846

peak=    8.237 closest distance to " CB  VAL A 296 " =    1.609
peak=    7.584 closest distance to " CB  VAL A 230 " =    1.435
peak=    7.316 closest distance to " O   HOH Z 268 " =    1.349
peak=    6.799 closest distance to " O   HOH Z 130 " =    2.333
peak=    6.554 closest distance to " CG  LEU A   5 " =    1.552
peak=    6.470 closest distance to " O   HOH Z 390 " =    1.188
peak=    6.342 closest distance to " O   HOH Z 245 " =    1.272
peak=    5.843 closest distance to " O   HOH Z 103 " =    1.082
peak=    5.839 closest distance to " O   HOH Z 415 " =    1.464
peak=    5.809 closest distance to " O   HOH Z 360 " =    1.321
peak=    5.705 closest distance to " CD1AILE A 234 " =    1.117
peak=    5.528 closest distance to " O   HOH Z  46 " =    1.492
peak=    5.474 closest distance to " CG  ARG A 138 " =    1.151
peak=    5.406 closest distance to " O   HOH Z 385 " =    1.503
peak=    5.405 closest distance to " O   HOH Z 139 " =    1.733
peak=    5.397 closest distance to " NE2 GLN A  11 " =    1.304
peak=    5.315 closest distance to " NH1 ARG A 138 " =    1.021
peak=    5.279 closest distance to " OD1 ASN A  69 " =    1.172
peak=    5.169 closest distance to " O   HOH Z 127 " =    1.390
peak=    5.154 closest distance to " O   HOH Z 105 " =    1.270
peak=    5.117 closest distance to " O   HOH Z 403 " =    1.604
peak=    5.060 closest distance to " O   HOH Z 375 " =    1.130
peak=    5.025 closest distance to " O   HOH Z 417 " =    2.159
peak=    5.007 closest distance to " O   HOH Z  65 " =    1.846
peak=    4.938 closest distance to " O   HOH Z 293 " =    1.532
peak=    4.938 closest distance to " O   HOH Z 124 " =    1.603
peak=    4.874 closest distance to " NZ BLYS A 290 " =    1.103
peak=    4.759 closest distance to " O   PRO A 198 " =    1.379
peak=    4.651 closest distance to " O   HOH Z 381 " =    1.031
peak=    4.587 closest distance to " O   HOH Z 142 " =    2.050
peak=    4.575 closest distance to " O   HOH Z 416 " =    1.385
peak=    4.555 closest distance to " O   HOH Z  63 " =    1.598
peak=    4.528 closest distance to " O   HOH Z 410 " =    1.655
peak=    4.491 closest distance to " O   HOH Z 225 " =    1.905
peak=    4.483 closest distance to " O   HOH Z 258 " =    1.344
peak=    4.469 closest distance to " CB  ASN A  39 " =    0.835
peak=    4.448 closest distance to " O   HOH Z 350 " =    1.727
peak=    4.419 closest distance to " O   HOH Z 427 " =    2.145
peak=    4.415 closest distance to " O   HOH Z  43 " =    1.506
peak=    4.404 closest distance to " O   HOH Z  59 " =    1.974
peak=    4.403 closest distance to " O   HOH Z 359 " =    1.459
peak=    4.387 closest distance to " CB  VAL A 230 " =    1.248
peak=    4.385 closest distance to " O   HOH Z   7 " =    1.897
peak=    4.377 closest distance to " CB  ARG A 275 " =    1.191
peak=    4.358 closest distance to " O   HOH Z 361 " =    1.730
peak=    4.347 closest distance to " O   HOH Z 238 " =    1.401
peak=    4.339 closest distance to " O   HOH Z  24 " =    1.963
peak=    4.333 closest distance to " O   HOH Z 330 " =    1.055
peak=    4.326 closest distance to " O   HOH Z 111 " =    1.990
peak=    4.323 closest distance to " O   HOH Z 422 " =    1.052
peak=    4.321 closest distance to " CG  PRO A 243 " =    1.158
peak=    4.296 closest distance to " O   HOH Z 250 " =    2.191
peak=    4.265 closest distance to " CG2 THR A 221 " =    1.148
peak=    4.264 closest distance to " CB  LYS A 290 " =    0.952
peak=    4.253 closest distance to " O   HOH Z   9 " =    2.518
peak=    4.252 closest distance to " CG2 ILE A 120 " =    1.063
peak=    4.235 closest distance to " CB  PRO A  54 " =    1.232
peak=    4.217 closest distance to " O   HOH Z  69 " =    1.737
peak=    4.209 closest distance to " CG  LEU A 228 " =    1.171
peak=    4.194 closest distance to " CG  PRO A  54 " =    1.552
peak=    4.189 closest distance to " O   HOH Z  66 " =    1.309
peak=    4.180 closest distance to " O   HOH Z 233 " =    1.519
peak=    4.162 closest distance to " O   HOH Z  51 " =    2.283
peak=    4.157 closest distance to " CE2 PHE A  16 " =    1.094
peak=    4.154 closest distance to " O   HOH Z  30 " =    1.319
peak=    4.149 closest distance to " O   ASN A 285 " =    0.861
peak=    4.148 closest distance to " O   HOH Z 239 " =    1.733
peak=    4.117 closest distance to " O   HOH Z 246 " =    1.264
peak=    4.110 closest distance to " O   HOH Z 427 " =    1.102
peak=    4.104 closest distance to " O   HOH Z 222 " =    1.640
peak=    4.087 closest distance to " CA  ILE A 234 " =    1.175
peak=    4.084 closest distance to " CZ  PHE A  16 " =    0.924
peak=    4.066 closest distance to " CD1 LEU A   5 " =    1.282
peak=    4.064 closest distance to " OG ASER A 258 " =    3.014
peak=    4.061 closest distance to " O   HOH Z 287 " =    1.681
peak=    4.059 closest distance to " CB  SER A  63 " =    1.353
peak=    4.051 closest distance to " O   HOH Z 331 " =    1.195
peak=    4.039 closest distance to " O   HOH Z 418 " =    1.247
peak=    4.038 closest distance to " O   VAL A  72 " =    0.937
peak=    4.034 closest distance to " O   HOH Z 414 " =    1.655
peak=    4.020 closest distance to " O   HOH Z 154 " =    1.955
peak=    4.013 closest distance to " CE  MET A  93 " =    1.546
peak=    4.012 closest distance to " O   HOH Z 181 " =    2.382
peak=    4.008 closest distance to " O   HOH Z 428 " =    1.195
peak=    3.989 closest distance to " CG  PRO A 198 " =    1.375
peak=    3.988 closest distance to " O   HOH Z 424 " =    1.577
peak=    3.981 closest distance to " O   HOH Z 369 " =    2.130
peak=    3.979 closest distance to " CB  SER A 276 " =    1.223
peak=    3.977 closest distance to " O   HOH Z 411 " =    3.014
peak=    3.976 closest distance to " O   HOH Z  92 " =    1.376
peak=    3.951 closest distance to " O   HOH Z 419 " =    2.133
peak=    3.945 closest distance to " CA  SER A  12 " =    1.676
peak=    3.943 closest distance to " OD1 ASP A  50 " =    1.002
peak=    3.943 closest distance to " CB  SER A   3 " =    1.611
peak=    3.935 closest distance to " O   HOH Z 158 " =    2.450
peak=    3.905 closest distance to " OG  SER A 276 " =    0.987
peak=    3.904 closest distance to " O   HOH Z  78 " =    1.885
peak=    3.900 closest distance to " CZ3 TRP A 266 " =    1.183
peak=    3.898 closest distance to " CG2 ILE A 234 " =    0.941
peak=    3.882 closest distance to " O   HOH Z 123 " =    1.163
peak=    3.878 closest distance to " O   HOH Z 153 " =    3.332
peak=    3.877 closest distance to " CG2BVAL A  72 " =    1.417
peak=    3.872 closest distance to " CB  GLN A 183 " =    1.137
peak=    3.868 closest distance to " O   HOH Z  49 " =    1.231
peak=    3.868 closest distance to " O   HOH Z  77 " =    1.276
peak=    3.868 closest distance to " O   HOH Z  39 " =    1.469
peak=    3.857 closest distance to " CB  SER A 216 " =    1.046
peak=    3.855 closest distance to " ND2 ASN A 249 " =    0.784
peak=    3.836 closest distance to " N   GLN A 278 " =    1.005
peak=    3.832 closest distance to " O   HOH Z 357 " =    1.423
peak=    3.823 closest distance to " C   GLN A  73 " =    1.069
peak=    3.815 closest distance to " O   HOH Z 119 " =    1.575
peak=    3.813 closest distance to " O   HOH Z 146 " =    1.743
peak=    3.810 closest distance to " NH2 ARG A 269 " =    0.875
peak=    3.797 closest distance to " O   ASN A 142 " =    1.197
peak=    3.789 closest distance to " CB  ASN A 148 " =    1.493
peak=    3.788 closest distance to " O   HOH Z  53 " =    2.167
peak=    3.773 closest distance to " O   HOH Z  88 " =    3.525
peak=    3.763 closest distance to " O   HOH Z 220 " =    1.356
peak=    3.751 closest distance to " CG2 THR A 178 " =    1.319
peak=    3.746 closest distance to " O   HOH Z 115 " =    1.675
peak=    3.746 closest distance to " O   HOH Z 112 " =    1.035
peak=    3.746 closest distance to " CG  LEU A 167 " =    1.383
peak=    3.742 closest distance to " CB  SER A 210 " =    1.089
peak=    3.735 closest distance to " O   HOH Z  11 " =    1.212
peak=    3.735 closest distance to " OD2 ASP A 286 " =    2.430
peak=    3.728 closest distance to " CE3 TRP A 274 " =    1.376
peak=    3.728 closest distance to " OE1 GLU A   2 " =    1.905
peak=    3.727 closest distance to " O   HOH Z 298 " =    2.035
peak=    3.727 closest distance to " O   ASP A 124 " =    1.013
peak=    3.722 closest distance to " O   HOH Z  57 " =    1.470
peak=    3.718 closest distance to " N   CYS A 260 " =    1.131
peak=    3.717 closest distance to " CB  TRP A 266 " =    0.878
peak=    3.715 closest distance to " O   HOH Z 371 " =    3.075
peak=    3.713 closest distance to " O   HOH Z 214 " =    2.199
peak=    3.712 closest distance to " CZ AARG A 102 " =    2.108
peak=    3.699 closest distance to " C   VAL A 153 " =    1.077
peak=    3.692 closest distance to " N   TYR A  15 " =    1.112
peak=    3.679 closest distance to " O   HOH Z 133 " =    1.655
peak=    3.662 closest distance to " OD1 ASP A 298 " =    2.239
peak=    3.656 closest distance to " O   HOH Z  49 " =    2.657
peak=    3.651 closest distance to " O   HOH Z 126 " =    2.092
peak=    3.645 closest distance to " O   HOH Z 430 " =    1.805
peak=    3.642 closest distance to " CG  LEU A   5 " =    1.143
peak=    3.638 closest distance to " N   SER A  97 " =    0.820
peak=    3.638 closest distance to " ND2BASN A 224 " =    1.013
peak=    3.628 closest distance to " O   HOH Z 248 " =    2.115
peak=    3.626 closest distance to " O   HOH Z 349 " =    2.037
peak=    3.623 closest distance to " CD2 LEU A 228 " =    1.438
peak=    3.616 closest distance to " CB  GLN A  73 " =    1.010
peak=    3.615 closest distance to " CB  ASN A 187 " =    1.033
peak=    3.615 closest distance to " O   HOH Z  58 " =    2.072
peak=    3.612 closest distance to " O   THR A 220 " =    1.793
peak=    3.603 closest distance to " O   ILE A  20 " =    1.798
peak=    3.598 closest distance to " NE1 TRP A 274 " =    1.170
peak=    3.592 closest distance to " CB  VAL A 202 " =    1.590
peak=    3.591 closest distance to " O   HOH Z 167 " =    1.505
peak=    3.585 closest distance to " O   HOH Z  69 " =    1.114
peak=    3.584 closest distance to " O   HOH Z 218 " =    1.953
peak=    3.574 closest distance to " O   HOH Z 286 " =    1.429
peak=    3.574 closest distance to " CD1 LEU A 228 " =    1.682
peak=    3.570 closest distance to " NE2 GLN A  58 " =    5.846
peak=    3.555 closest distance to " O   HOH Z 118 " =    1.852
peak=    3.554 closest distance to " CB  ASN A 142 " =    1.060
peak=    3.553 closest distance to " O   HOH Z 353 " =    2.352
peak=    3.550 closest distance to " CB  TRP A 179 " =    1.496
peak=    3.533 closest distance to " O   HOH Z 172 " =    1.741
peak=    3.529 closest distance to " CB  PRO A  90 " =    1.123
peak=    3.527 closest distance to " CB  ALA A  10 " =    1.028
peak=    3.516 closest distance to " O   HOH Z 425 " =    2.211
peak=    3.515 closest distance to " O   HOH Z  52 " =    1.071
peak=    3.514 closest distance to " O   HOH Z 358 " =    1.407
peak=    3.513 closest distance to " CB  ALA A 233 " =    1.119
peak=    3.512 closest distance to " CZ  PHE A 218 " =    1.135
peak=    3.496 closest distance to " CG1 ILE A  33 " =    1.337
peak=    3.489 closest distance to " O   HOH Z 389 " =    1.562
peak=    3.482 closest distance to " CG  GLN A 278 " =    4.091
peak=    3.480 closest distance to " O   HOH Z 211 " =    1.357
peak=    3.475 closest distance to " NH1AARG A 145 " =    1.121
peak=    3.466 closest distance to " NZ  LYS A 119 " =    2.802
peak=    3.465 closest distance to " CA  ALA A 160 " =    1.117
peak=    3.462 closest distance to " O   ASN A 301 " =    2.034
peak=    3.462 closest distance to " CB  ARG A  79 " =    0.971
peak=    3.460 closest distance to " CZ3 TRP A 123 " =    1.540
peak=    3.457 closest distance to " CB  ALA A  43 " =    1.131
peak=    3.453 closest distance to " O   HOH Z 325 " =    1.919
peak=    3.449 closest distance to " CA  VAL A 125 " =    1.165
peak=    3.443 closest distance to " O   HOH Z 303 " =    1.997
peak=    3.442 closest distance to " O   HOH Z  97 " =    1.570
peak=    3.434 closest distance to " O   HOH Z 371 " =    2.714
peak=    3.433 closest distance to " N   ARG A 156 " =    1.310
peak=    3.431 closest distance to " O   HOH Z  68 " =    2.173
peak=    3.428 closest distance to " CA  ARG A 195 " =    1.260
peak=    3.428 closest distance to " NH2AARG A 145 " =    1.105
peak=    3.421 closest distance to " CG2 THR A 279 " =    1.044
peak=    3.409 closest distance to " OD1 ASP A  27 " =    0.932
peak=    3.403 closest distance to " CG  GLN A  58 " =    1.181
peak=    3.397 closest distance to " CD  ARG A  66 " =    2.247
peak=    3.395 closest distance to " O   HOH Z 110 " =    1.583
peak=    3.394 closest distance to " CB  MET A  47 " =    1.178
peak=    3.391 closest distance to " O   HOH Z 257 " =    2.572
peak=    3.391 closest distance to " CD  ARG A 138 " =    1.018
peak=    3.387 closest distance to " CG  LYS A  76 " =    1.831
peak=    3.386 closest distance to " CB  ALA A 114 " =    1.128
peak=    3.384 closest distance to " O   HOH Z 400 " =    0.770
peak=    3.381 closest distance to " NE2 GLN A  73 " =    1.429
peak=    3.380 closest distance to " O   HOH Z   7 " =    3.107
peak=    3.377 closest distance to " O   HOH Z 240 " =    2.034
peak=    3.375 closest distance to " CB  GLN A 223 " =    1.642
peak=    3.374 closest distance to " ND1 HIS A  81 " =    1.549
peak=    3.373 closest distance to " CB  ALA A 242 " =    1.514
peak=    3.363 closest distance to " O   HOH Z 423 " =    1.710
peak=    3.363 closest distance to " CG1 ILE A 263 " =    1.336
peak=    3.363 closest distance to " O   HOH Z  21 " =    1.255
peak=    3.361 closest distance to " CA  ARG A 159 " =    1.236
peak=    3.354 closest distance to " CB  ALA A  43 " =    0.899
peak=    3.354 closest distance to " O   ARG A  14 " =    1.011
peak=    3.354 closest distance to " O   HOH Z 158 " =    1.285
peak=    3.353 closest distance to " N   GLU A   2 " =    1.462
peak=    3.348 closest distance to " CB  SER A  62 " =    1.225
peak=    3.347 closest distance to " O   HOH Z 279 " =    2.619
peak=    3.346 closest distance to " CB  GLU A 152 " =    1.426
peak=    3.345 closest distance to " O   ASN A 209 " =    1.913
peak=    3.340 closest distance to " CB  ASP A 124 " =    0.953
peak=    3.338 closest distance to " NE AARG A 275 " =    1.851
peak=    3.337 closest distance to " O   HOH Z 123 " =    1.600
peak=    3.331 closest distance to " CA  LEU A 222 " =    1.165
peak=    3.329 closest distance to " O   HOH Z  26 " =    1.692
peak=    3.328 closest distance to " O   HOH Z 364 " =    1.266
peak=    3.324 closest distance to " O   HOH Z 272 " =    1.807
peak=    3.322 closest distance to " O   HOH Z 145 " =    2.276
peak=    3.318 closest distance to " O   HOH Z  91 " =    2.357
peak=    3.316 closest distance to " CB  TRP A 150 " =    1.171
peak=    3.315 closest distance to " CG2AVAL A  72 " =    0.925
peak=    3.310 closest distance to " O   HOH Z 392 " =    1.262
peak=    3.308 closest distance to " O   HOH Z 357 " =    1.665
peak=    3.307 closest distance to " O   HOH Z  85 " =    2.638
peak=    3.306 closest distance to " OG  SER A  26 " =    1.546
peak=    3.298 closest distance to " CZ3 TRP A  92 " =    1.159
peak=    3.296 closest distance to " O   HOH Z 125 " =    1.872
peak=    3.296 closest distance to " ND2 ASN A 110 " =    1.727
peak=    3.291 closest distance to " O   HOH Z 212 " =    1.602
peak=    3.287 closest distance to " CD  PRO A 243 " =    1.765
peak=    3.286 closest distance to " O   HOH Z 385 " =    3.235
peak=    3.284 closest distance to " O   HOH Z 434 " =    1.353
peak=    3.284 closest distance to " O  BHOH Z  74 " =    1.245
peak=    3.283 closest distance to " OG BSER A  12 " =    0.945
peak=    3.282 closest distance to " CA  ASP A 162 " =    0.855
peak=    3.281 closest distance to " CG2 THR A 246 " =    1.107
peak=    3.279 closest distance to " CB  ALA A 161 " =    2.068
peak=    3.279 closest distance to " CD2 LEU A 143 " =    1.369
peak=    3.277 closest distance to " N   GLN A  73 " =    1.081
peak=    3.274 closest distance to " O   HOH Z 426 " =    1.088
peak=    3.274 closest distance to " O   HOH Z 185 " =    1.827
peak=    3.273 closest distance to " O   HOH Z 196 " =    1.205
peak=    3.272 closest distance to " CB  TRP A 150 " =    0.928
peak=    3.268 closest distance to " NZ  LYS A  48 " =    2.155
peak=    3.264 closest distance to " CE3 TRP A 150 " =    1.109
peak=    3.261 closest distance to " O   HOH Z 143 " =    1.520
peak=    3.261 closest distance to " NZ  LYS A 117 " =    3.244
peak=    3.260 closest distance to " CG  GLN A  77 " =    1.060
peak=    3.259 closest distance to " CB  LEU A 300 " =    1.081
peak=    3.254 closest distance to " CE3 TRP A  85 " =    1.355
peak=    3.253 closest distance to " O   HOH Z 342 " =    1.079
peak=    3.252 closest distance to " O   HOH Z 139 " =    3.007
peak=    3.252 closest distance to " OD1 ASN A  45 " =    1.342
peak=    3.251 closest distance to " N   GLY A 302 " =    1.005
peak=    3.246 closest distance to " CB  ASP A 140 " =    1.140
peak=    3.244 closest distance to " OE1 GLU A   2 " =    2.053
peak=    3.236 closest distance to " O   HOH Z 380 " =    2.308
peak=    3.235 closest distance to " O   HOH Z 366 " =    3.098
peak=    3.235 closest distance to " OD2 ASP A  50 " =    0.989
peak=    3.233 closest distance to " CE  LYS A  48 " =    1.116
peak=    3.233 closest distance to " OG BSER A 210 " =    1.178
peak=    3.228 closest distance to " CA  GLY A 136 " =    0.972
peak=    3.224 closest distance to " O   HOH Z 424 " =    2.630
peak=    3.224 closest distance to " O   HOH Z 149 " =    2.458
peak=    3.224 closest distance to " O   HOH Z  15 " =    1.242
peak=    3.222 closest distance to " O   HOH Z 423 " =    1.990
peak=    3.221 closest distance to " O   GLY A 302 " =    3.760
peak=    3.217 closest distance to " CD2 LEU A 297 " =    0.811
peak=    3.216 closest distance to " CA  TYR A  30 " =    1.089
peak=    3.214 closest distance to " CB  GLU A 175 " =    0.848
peak=    3.211 closest distance to " O   HOH Z 368 " =    3.141
peak=    3.209 closest distance to " O   HOH Z 412 " =    3.184
peak=    3.209 closest distance to " CG  ARG A 159 " =    0.772
peak=    3.204 closest distance to " CB  ARG A 138 " =    1.013
peak=    3.202 closest distance to " CB  ALA A 114 " =    1.773
peak=    3.201 closest distance to " O   HOH Z 148 " =    1.702
peak=    3.200 closest distance to " O   HOH Z 118 " =    2.816
peak=    3.198 closest distance to " CB  GLU A 277 " =    3.592
peak=    3.196 closest distance to " NZ  LYS A 117 " =    1.171
peak=    3.195 closest distance to " O   HOH Z  85 " =    1.962
peak=    3.194 closest distance to " CB  THR A 235 " =    1.658
peak=    3.194 closest distance to " O   HOH Z 298 " =    2.446
peak=    3.192 closest distance to " O   HOH Z 411 " =    1.467
peak=    3.190 closest distance to " CG  ARG A 156 " =    1.297
peak=    3.189 closest distance to " NH1AARG A 275 " =    1.062
peak=    3.185 closest distance to " O   HOH Z 422 " =    2.426
peak=    3.183 closest distance to " O   HOH Z 328 " =    1.604
peak=    3.183 closest distance to " CA  ALA A 295 " =    0.872
peak=    3.176 closest distance to " O   HOH Z  41 " =    2.578
peak=    3.175 closest distance to " O   THR A 251 " =    1.147
peak=    3.173 closest distance to " O   HOH Z 104 " =    1.593
peak=    3.171 closest distance to " O   HOH Z 368 " =    1.769
peak=    3.170 closest distance to " CB  ARG A 139 " =    1.261
peak=    3.166 closest distance to " CD  ARG A 269 " =    0.882
peak=    3.166 closest distance to " O   HOH Z 362 " =    1.601
peak=    3.165 closest distance to " O   HOH Z 147 " =    1.364
peak=    3.163 closest distance to " CA  ALA A  51 " =    1.089
peak=    3.162 closest distance to " O   THR A 294 " =    1.199
peak=    3.155 closest distance to " CB  ASN A  60 " =    0.947
peak=    3.154 closest distance to " O   HOH Z 219 " =    1.884
peak=    3.154 closest distance to " O   HOH Z  61 " =    2.031
peak=    3.150 closest distance to " OE1 GLN A 240 " =    1.804
peak=    3.149 closest distance to " O   HOH Z 194 " =    2.394
peak=    3.144 closest distance to " CB  ALA A 248 " =    1.520
peak=    3.139 closest distance to " O   HOH Z  82 " =    2.527
peak=    3.138 closest distance to " N   GLN A  11 " =    1.226
peak=    3.133 closest distance to " O   HOH Z 368 " =    0.887
peak=    3.130 closest distance to " ND2 ASN A  60 " =    3.119
peak=    3.129 closest distance to " O   HOH Z  88 " =    3.579
peak=    3.126 closest distance to " O   HOH Z 236 " =    1.950
peak=    3.126 closest distance to " CA  LEU A 282 " =    0.938
peak=    3.118 closest distance to " O   HOH Z 158 " =    3.039
peak=    3.116 closest distance to " O   HOH Z 113 " =    1.752
peak=    3.103 closest distance to " N   VAL A 296 " =    1.848
peak=    3.103 closest distance to " CD1 LEU A 167 " =    1.247
peak=    3.100 closest distance to " OD1 ASP A 200 " =    1.692
peak=    3.099 closest distance to " NZ  LYS A  76 " =    1.443
peak=    3.098 closest distance to " CB  LEU A 237 " =    0.836
peak=    3.091 closest distance to " N   PHE A 130 " =    1.343
peak=    3.090 closest distance to " O   HOH Z 344 " =    3.071
peak=    3.088 closest distance to " O   HOH Z 421 " =    2.932
peak=    3.078 closest distance to " O   THR A  52 " =    1.960
peak=    3.076 closest distance to " O   HOH Z 258 " =    3.078
peak=    3.075 closest distance to " CA  PRO A  54 " =    1.140
peak=    3.070 closest distance to " O   HOH Z 283 " =    4.981
peak=    3.069 closest distance to " O   HOH Z 132 " =    1.257
peak=    3.066 closest distance to " O   HOH Z 244 " =    1.679
peak=    3.065 closest distance to " CA  ALA A 299 " =    0.884
peak=    3.058 closest distance to " O   HOH Z  94 " =    1.831
peak=    3.057 closest distance to " O   HOH Z 293 " =    1.994
peak=    3.055 closest distance to " CD2 TYR A 186 " =    1.075
peak=    3.041 closest distance to " O   GLY A 147 " =    1.301

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 234         
Filter by distance & map next to the model:
   mapped sites are within: 0.466 - 5.310
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 232 from: 234
   mapped sites are within: 0.708 - 5.310

peak=   -4.772 closest distance to " O   PRO A 198 " =    1.170
peak=   -4.647 closest distance to " CG2 VAL A 230 " =    0.868
peak=   -4.601 closest distance to " O   HOH Z 163 " =    1.640
peak=   -4.497 closest distance to " CD  ARG A 138 " =    1.454
peak=   -4.463 closest distance to " CG1 VAL A 230 " =    1.058
peak=   -4.240 closest distance to " O   HOH Z 316 " =    1.965
peak=   -4.215 closest distance to " O   HOH Z 242 " =    1.599
peak=   -4.147 closest distance to " CD2 LEU A   5 " =    0.821
peak=   -4.140 closest distance to " O   ALA A  10 " =    1.489
peak=   -4.094 closest distance to " O   THR A 178 " =    0.962
peak=   -4.083 closest distance to " O   HOH Z 131 " =    3.571
peak=   -4.047 closest distance to " O   HOH Z 216 " =    1.766
peak=   -4.036 closest distance to " CB  ASP A  27 " =    2.548
peak=   -4.032 closest distance to " CB  ALA A 248 " =    2.048
peak=   -4.021 closest distance to " CB  PHE A 208 " =    2.104
peak=   -4.017 closest distance to " NE2 GLN A 223 " =    1.440
peak=   -4.016 closest distance to " OG  SER A  97 " =    2.193
peak=   -4.004 closest distance to " NE1 TRP A 179 " =    1.308
peak=   -3.998 closest distance to " O   HOH Z 103 " =    0.708
peak=   -3.981 closest distance to " CB  PHE A 130 " =    1.048
peak=   -3.931 closest distance to " CD  ARG A  14 " =    2.885
peak=   -3.929 closest distance to " CG  MET A 105 " =    0.946
peak=   -3.921 closest distance to " OG1 THR A 157 " =    1.651
peak=   -3.904 closest distance to " CG  ARG A 138 " =    1.180
peak=   -3.892 closest distance to " CG1 VAL A 296 " =    0.788
peak=   -3.860 closest distance to " OG BSER A 134 " =    1.651
peak=   -3.859 closest distance to " O   HOH Z 286 " =    1.553
peak=   -3.846 closest distance to " O   SER A  22 " =    2.713
peak=   -3.836 closest distance to " CG  ASP A  50 " =    1.068
peak=   -3.808 closest distance to " O   HOH Z 415 " =    1.011
peak=   -3.793 closest distance to " CD2 TYR A 116 " =    2.264
peak=   -3.779 closest distance to " O   HOH Z  24 " =    1.349
peak=   -3.777 closest distance to " O   HOH Z 300 " =    1.006
peak=   -3.776 closest distance to " O   HOH Z 389 " =    2.381
peak=   -3.774 closest distance to " CB  GLN A  55 " =    1.266
peak=   -3.763 closest distance to " CD  GLU A 277 " =    2.444
peak=   -3.744 closest distance to " CA  GLY A  35 " =    1.944
peak=   -3.742 closest distance to " CB  TYR A  68 " =    1.203
peak=   -3.736 closest distance to " OG1 THR A 178 " =    1.210
peak=   -3.735 closest distance to " O   ALA A  51 " =    1.271
peak=   -3.735 closest distance to " N   VAL A  72 " =    2.167
peak=   -3.727 closest distance to " N   GLN A  11 " =    1.061
peak=   -3.725 closest distance to " OG BSER A 210 " =    2.406
peak=   -3.690 closest distance to " O   HOH Z 186 " =    1.418
peak=   -3.679 closest distance to " O   HOH Z 177 " =    2.358
peak=   -3.674 closest distance to " OG BSER A  12 " =    1.125
peak=   -3.669 closest distance to " O   HOH Z 381 " =    1.091
peak=   -3.667 closest distance to " CG2AVAL A  41 " =    2.642
peak=   -3.660 closest distance to " CG  ARG A 219 " =    2.435
peak=   -3.647 closest distance to " OD2 ASP A 272 " =    1.475
peak=   -3.644 closest distance to " NH2BARG A 102 " =    1.102
peak=   -3.643 closest distance to " N   PRO A 163 " =    1.354
peak=   -3.623 closest distance to " CD1 LEU A 222 " =    2.470
peak=   -3.622 closest distance to " CG2 ILE A 120 " =    0.878
peak=   -3.609 closest distance to " O   HOH Z 385 " =    1.195
peak=   -3.605 closest distance to " O   LYS A 193 " =    1.494
peak=   -3.605 closest distance to " OD2 ASP A 253 " =    0.868
peak=   -3.605 closest distance to " O   HOH Z 300 " =    2.350
peak=   -3.603 closest distance to " CA  GLY A 133 " =    1.975
peak=   -3.599 closest distance to " CE2 TYR A  30 " =    2.438
peak=   -3.590 closest distance to " O   HOH Z 313 " =    0.915
peak=   -3.588 closest distance to " O   HOH Z 268 " =    1.044
peak=   -3.587 closest distance to " O   ILE A  49 " =    1.522
peak=   -3.586 closest distance to " O   HOH Z  77 " =    1.859
peak=   -3.584 closest distance to " CG BLYS A 290 " =    0.790
peak=   -3.582 closest distance to " ND2 ASN A 209 " =    1.784
peak=   -3.580 closest distance to " ND2 ASN A 285 " =    2.218
peak=   -3.572 closest distance to " NE2 GLN A  11 " =    1.236
peak=   -3.568 closest distance to " CG  GLN A  73 " =    1.314
peak=   -3.566 closest distance to " O   HOH Z 404 " =    1.041
peak=   -3.566 closest distance to " O   PRO A 163 " =    1.707
peak=   -3.542 closest distance to " C   GLU A   2 " =    1.897
peak=   -3.539 closest distance to " CA  HIS A  86 " =    2.061
peak=   -3.528 closest distance to " O   SER A   3 " =    2.311
peak=   -3.524 closest distance to " CG  MET A  40 " =    2.352
peak=   -3.517 closest distance to " OG  SER A  28 " =    1.735
peak=   -3.517 closest distance to " O   HOH Z 275 " =    1.923
peak=   -3.512 closest distance to " O   ALA A  84 " =    1.679
peak=   -3.512 closest distance to " O   HOH Z  69 " =    1.708
peak=   -3.510 closest distance to " CD1 PHE A  59 " =    1.659
peak=   -3.504 closest distance to " O   HOH Z  28 " =    1.032
peak=   -3.504 closest distance to " C   VAL A  72 " =    0.831
peak=   -3.496 closest distance to " OG  SER A  32 " =    1.345
peak=   -3.492 closest distance to " O   HOH Z 377 " =    1.125
peak=   -3.486 closest distance to " O   PHE A 218 " =    1.660
peak=   -3.479 closest distance to " CD1 ILE A 239 " =    2.411
peak=   -3.477 closest distance to " O   ARG A 145 " =    1.376
peak=   -3.464 closest distance to " NH2AARG A 275 " =    5.295
peak=   -3.449 closest distance to " C   SER A 206 " =    1.207
peak=   -3.446 closest distance to " CG  PRO A 243 " =    1.912
peak=   -3.446 closest distance to " O   HOH Z 189 " =    3.736
peak=   -3.438 closest distance to " O   HOH Z 135 " =    1.534
peak=   -3.437 closest distance to " O   HOH Z 111 " =    1.267
peak=   -3.434 closest distance to " CD2 TYR A 293 " =    1.914
peak=   -3.430 closest distance to " CA  GLY A 203 " =    2.559
peak=   -3.428 closest distance to " O   HOH Z 200 " =    3.345
peak=   -3.427 closest distance to " O   GLY A  80 " =    2.498
peak=   -3.421 closest distance to " O   HOH Z  52 " =    0.811
peak=   -3.420 closest distance to " O   HOH Z 298 " =    2.666
peak=   -3.413 closest distance to " O   HOH Z 387 " =    1.346
peak=   -3.407 closest distance to " O   HOH Z 174 " =    2.766
peak=   -3.404 closest distance to " OG  SER A 141 " =    1.781
peak=   -3.401 closest distance to " CA  GLY A  57 " =    2.166
peak=   -3.397 closest distance to " O   HOH Z 352 " =    1.597
peak=   -3.395 closest distance to " O   HOH Z 331 " =    0.888
peak=   -3.390 closest distance to " OH  TYR A 214 " =    1.158
peak=   -3.389 closest distance to " O   HOH Z 337 " =    1.491
peak=   -3.379 closest distance to " CA  GLY A  57 " =    2.152
peak=   -3.369 closest distance to " O   HOH Z 416 " =    0.984
peak=   -3.368 closest distance to " OD2 ASP A 171 " =    2.376
peak=   -3.360 closest distance to " N   GLN A  77 " =    1.296
peak=   -3.359 closest distance to " O   HOH Z 211 " =    1.025
peak=   -3.352 closest distance to " O   HOH Z 275 " =    1.941
peak=   -3.350 closest distance to " O   HOH Z 102 " =    1.823
peak=   -3.350 closest distance to " OD1 ASP A  27 " =    0.816
peak=   -3.345 closest distance to " CD2 LEU A 237 " =    2.166
peak=   -3.344 closest distance to " O   GLU A  44 " =    1.745
peak=   -3.343 closest distance to " OG  SER A  87 " =    1.655
peak=   -3.343 closest distance to " O   HOH Z 155 " =    0.983
peak=   -3.341 closest distance to " N   ASP A 171 " =    2.624
peak=   -3.334 closest distance to " C   SER A 276 " =    1.578
peak=   -3.325 closest distance to " O   HOH Z  52 " =    2.050
peak=   -3.320 closest distance to " O   HOH Z 411 " =    4.971
peak=   -3.319 closest distance to " O   LEU A 222 " =    1.531
peak=   -3.318 closest distance to " CB  ALA A   9 " =    2.508
peak=   -3.317 closest distance to " CA  GLY A 241 " =    2.313
peak=   -3.313 closest distance to " C   GLU A 236 " =    1.073
peak=   -3.311 closest distance to " OD1 ASP A 107 " =    1.061
peak=   -3.310 closest distance to " CB  VAL A 125 " =    1.848
peak=   -3.307 closest distance to " O   HOH Z 353 " =    1.363
peak=   -3.306 closest distance to " O   HOH Z 111 " =    1.689
peak=   -3.302 closest distance to " CD  PRO A 213 " =    2.208
peak=   -3.298 closest distance to " N   VAL A 125 " =    0.944
peak=   -3.296 closest distance to " O   HOH Z  88 " =    2.637
peak=   -3.296 closest distance to " CG  LEU A   5 " =    0.999
peak=   -3.293 closest distance to " O   HOH Z 368 " =    1.109
peak=   -3.292 closest distance to " CB  ASP A  27 " =    1.310
peak=   -3.291 closest distance to " O   HOH Z 315 " =    1.279
peak=   -3.290 closest distance to " N   ALA A  43 " =    2.787
peak=   -3.288 closest distance to " CB  ASN A 285 " =    2.087
peak=   -3.287 closest distance to " NH1 ARG A  36 " =    0.890
peak=   -3.283 closest distance to " CD  LYS A 166 " =    2.510
peak=   -3.279 closest distance to " CB  ALA A 114 " =    2.557
peak=   -3.278 closest distance to " O   HOH Z  95 " =    1.675
peak=   -3.278 closest distance to " CB  ALA A  43 " =    2.534
peak=   -3.277 closest distance to " CD1 TYR A 247 " =    2.560
peak=   -3.263 closest distance to " CB  SER A 276 " =    1.797
peak=   -3.262 closest distance to " O   TRP A 179 " =    1.750
peak=   -3.261 closest distance to " OD1 ASN A  69 " =    0.820
peak=   -3.256 closest distance to " CG2 ILE A 151 " =    2.311
peak=   -3.255 closest distance to " O   HOH Z 201 " =    1.491
peak=   -3.255 closest distance to " NE2 GLN A  55 " =    0.772
peak=   -3.253 closest distance to " N   ARG A 138 " =    1.688
peak=   -3.250 closest distance to " CG  TRP A  85 " =    1.154
peak=   -3.248 closest distance to " CB  ALA A 161 " =    1.608
peak=   -3.247 closest distance to " O   HOH Z 428 " =    2.845
peak=   -3.246 closest distance to " CE BMET A  47 " =    1.063
peak=   -3.246 closest distance to " CB  ALA A  10 " =    2.056
peak=   -3.244 closest distance to " O   HOH Z 268 " =    1.057
peak=   -3.243 closest distance to " CG  ASP A 298 " =    1.015
peak=   -3.241 closest distance to " O   SER A 245 " =    1.356
peak=   -3.235 closest distance to " O   HOH Z 308 " =    1.562
peak=   -3.230 closest distance to " OD2 ASP A 140 " =    1.121
peak=   -3.229 closest distance to " O   HOH Z 185 " =    2.114
peak=   -3.226 closest distance to " OG  SER A 245 " =    1.587
peak=   -3.223 closest distance to " CG  PHE A 283 " =    2.488
peak=   -3.219 closest distance to " O   ASP A 253 " =    1.834
peak=   -3.218 closest distance to " O   HOH Z 428 " =    1.325
peak=   -3.212 closest distance to " O   VAL A 125 " =    2.279
peak=   -3.205 closest distance to " O   LEU A 101 " =    1.365
peak=   -3.204 closest distance to " O   HOH Z 105 " =    2.029
peak=   -3.204 closest distance to " O   LYS A  76 " =    1.223
peak=   -3.199 closest distance to " CA  GLY A 302 " =    3.452
peak=   -3.199 closest distance to " O   HOH Z  58 " =    0.768
peak=   -3.198 closest distance to " OD1 ASN A  45 " =    1.267
peak=   -3.197 closest distance to " O   HOH Z 165 " =    2.172
peak=   -3.197 closest distance to " CB  PRO A 243 " =    2.673
peak=   -3.196 closest distance to " N   GLN A  58 " =    1.230
peak=   -3.195 closest distance to " CG  TRP A 266 " =    1.860
peak=   -3.195 closest distance to " O   HOH Z 276 " =    1.138
peak=   -3.194 closest distance to " O   HOH Z 231 " =    0.755
peak=   -3.193 closest distance to " O   LYS A 117 " =    1.796
peak=   -3.193 closest distance to " O   HOH Z 359 " =    3.346
peak=   -3.188 closest distance to " CG2 ILE A 120 " =    1.060
peak=   -3.179 closest distance to " CD  ARG A  79 " =    1.011
peak=   -3.179 closest distance to " CB  SER A  62 " =    5.310
peak=   -3.179 closest distance to " C   HIS A 108 " =    1.378
peak=   -3.179 closest distance to " N   SER A 276 " =    1.138
peak=   -3.176 closest distance to " OD1 ASN A 249 " =    1.806
peak=   -3.174 closest distance to " O   HOH Z 368 " =    1.952
peak=   -3.173 closest distance to " O   ASN A 301 " =    1.262
peak=   -3.172 closest distance to " CA  ASN A 110 " =    1.034
peak=   -3.168 closest distance to " O   GLY A 287 " =    1.038
peak=   -3.162 closest distance to " CG  PRO A 163 " =    2.466
peak=   -3.161 closest distance to " OE2 GLU A 152 " =    1.113
peak=   -3.160 closest distance to " CG2 ILE A  20 " =    2.518
peak=   -3.157 closest distance to " O   HOH Z 132 " =    4.499
peak=   -3.153 closest distance to " CA  ALA A 244 " =    1.354
peak=   -3.153 closest distance to " CG  ASP A 140 " =    1.125
peak=   -3.150 closest distance to " O   HOH Z 108 " =    1.685
peak=   -3.148 closest distance to " O   HOH Z 258 " =    1.871
peak=   -3.143 closest distance to " O   HOH Z 214 " =    1.219
peak=   -3.141 closest distance to " CG  LEU A 281 " =    2.358
peak=   -3.137 closest distance to " ND2 ASN A 249 " =    1.254
peak=   -3.136 closest distance to " N   VAL A 189 " =    1.750
peak=   -3.129 closest distance to " CA  ASN A  74 " =    2.432
peak=   -3.126 closest distance to " CD1 TYR A 214 " =    1.514
peak=   -3.115 closest distance to " CB  ASP A  50 " =    2.266
peak=   -3.112 closest distance to " O   VAL A  72 " =    0.843
peak=   -3.111 closest distance to " O   HOH Z  56 " =    0.796
peak=   -3.109 closest distance to " CG1 VAL A 296 " =    2.264
peak=   -3.107 closest distance to " CE3 TRP A 274 " =    2.223
peak=   -3.106 closest distance to " CB  LYS A 289 " =    2.984
peak=   -3.104 closest distance to " CG  GLN A  88 " =    0.794
peak=   -3.089 closest distance to " O   HOH Z  64 " =    1.100
peak=   -3.088 closest distance to " O   HOH Z 205 " =    1.091
peak=   -3.087 closest distance to " O   HOH Z 111 " =    4.856
peak=   -3.086 closest distance to " CG  GLU A 277 " =    1.206
peak=   -3.082 closest distance to " NE1 TRP A 177 " =    1.921
peak=   -3.079 closest distance to " NE2 GLN A 194 " =    1.991
peak=   -3.079 closest distance to " OH  TYR A 247 " =    1.409
peak=   -3.078 closest distance to " O   HOH Z 401 " =    1.087
peak=   -3.068 closest distance to " O   HOH Z 111 " =    1.414
peak=   -3.060 closest distance to " O   HOH Z 166 " =    2.230
peak=   -3.059 closest distance to " OG  SER A  62 " =    4.123
peak=   -3.054 closest distance to " OG  SER A  63 " =    1.572
peak=   -3.046 closest distance to " O   HOH Z 257 " =    1.331
peak=   -3.042 closest distance to " O   HOH Z 209 " =    2.104
peak=   -3.039 closest distance to " CE2 TRP A  70 " =    2.355
peak=   -3.033 closest distance to " O   HOH Z  83 " =    1.476
peak=   -3.025 closest distance to " C   PHE A  59 " =    0.961
peak=   -3.016 closest distance to " CB  ASN A  45 " =    2.130

================= 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    :  0.5059 0.4965   6.308369e+00   6.291868e+00
   1_bss:  0.4977 0.4837   6.304629e+00   6.287722e+00
   1_xyz:  0.4320 0.4577   6.239803e+00   6.267087e+00
   1_adp:  0.3968 0.4601   6.201251e+00   6.265318e+00
   1_occ:  0.3967 0.4597   6.200912e+00   6.265611e+00
   2_bss:  0.3954 0.4568   6.202477e+00   6.265451e+00
   2_xyz:  0.3389 0.4229   6.094532e+00   6.212523e+00
   2_adp:  0.3210 0.4102   6.066685e+00   6.196177e+00
   2_occ:  0.3209 0.4096   6.066396e+00   6.196367e+00
   3_bss:  0.3202 0.4079   6.066999e+00   6.195811e+00
   3_xyz:  0.2828 0.3539   5.951481e+00   6.099474e+00
   3_adp:  0.2605 0.3527   5.912885e+00   6.091225e+00
   3_occ:  0.2602 0.3526   5.912372e+00   6.091199e+00
   4_bss:  0.2599 0.3531   5.912329e+00   6.090962e+00
   4_xyz:  0.2161 0.3002   5.744006e+00   5.955678e+00
   4_adp:  0.1949 0.2686   5.650599e+00   5.871285e+00
   4_occ:  0.1946 0.2683   5.649381e+00   5.870065e+00
   5_bss:  0.1948 0.2680   5.648133e+00   5.868080e+00
   5_xyz:  0.1596 0.2259   5.473856e+00   5.721549e+00
   5_adp:  0.1461 0.2042   5.390601e+00   5.632130e+00
   5_occ:  0.1460 0.2039   5.390020e+00   5.631745e+00
   5_bss:  0.1461 0.2036   5.386924e+00   5.628479e+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:  0.368  20.000   6.121   8.774   9.040   0.000   0.000   0.000
   1_xyz:  0.368  20.000   6.121   8.774   9.040   0.000   0.000   0.000
   1_adp:  0.368  20.000   6.121   8.774   9.040   0.000   0.000   0.000
   1_occ:  0.368  20.000   6.121   8.774   9.040   0.000   0.000   0.000
   2_bss:  0.359  45.000   3.263   5.054   5.328   0.000   0.000   0.000
   2_xyz:  0.359  45.000   3.263   5.054   5.328   0.000   0.000   0.000
   2_adp:  0.359  45.000   3.263   5.054   5.328   0.000   0.000   0.000
   2_occ:  0.359  45.000   3.263   5.054   5.328   0.000   0.000   0.000
   3_bss:  0.363  70.525   1.985   2.509   3.461   0.000   0.000   0.000
   3_xyz:  0.363  70.525   1.985   2.509   3.461   0.000   0.000   0.000
   3_adp:  0.363  70.525   1.985   2.509   3.461   0.000   0.000   0.000
   3_occ:  0.363  70.525   1.985   2.509   3.461   0.000   0.000   0.000
   4_bss:  0.349  70.433   1.309   1.562   2.854   0.000   0.000   0.000
   4_xyz:  0.349  70.433   1.309   1.562   2.854   0.000   0.000   0.000
   4_adp:  0.349  70.433   1.309   1.562   2.854   0.000   0.000   0.000
   4_occ:  0.349  70.433   1.309   1.562   2.854   0.000   0.000   0.000
   5_bss:  0.340  70.433   0.981   0.732   2.614   0.000   0.000   0.000
   5_xyz:  0.340  70.433   0.981   0.732   2.614   0.000   0.000   0.000
   5_adp:  0.340  70.433   0.981   0.732   2.614   0.000   0.000   0.000
   5_occ:  0.340  70.433   0.981   0.732   2.614   0.000   0.000   0.000
   5_bss:  0.321  60.894  -0.412  -0.815   1.227   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  63.375 0.3497  0.4251    80591.856
   1_bss:  62.133 0.3656  0.5600    79296.962
   1_xyz:  57.170 0.4288  0.6404    69542.590
   1_adp:  56.622 0.4355  0.7165    69109.342
   1_occ:  56.628 0.4355  0.7165    69315.570
   2_bss:  56.359 0.4389  0.6452    68908.991
   2_xyz:  49.539 0.5243  0.7705    54527.633
   2_adp:  46.834 0.5586  0.8242    50851.094
   2_occ:  46.845 0.5584  0.8235    50793.429
   3_bss:  46.642 0.5609  0.7740    50497.167
   3_xyz:  38.438 0.6602  0.8890    35934.732
   3_adp:  37.804 0.6674  0.8920    34929.644
   3_occ:  37.817 0.6673  0.8914    34894.912
   4_bss:  37.809 0.6674  0.8688    34953.980
   4_xyz:  31.114 0.7436  0.9468    23681.979
   4_adp:  27.054 0.7891  0.9662    18919.697
   4_occ:  27.011 0.7895  0.9660    18831.656
   5_bss:  26.922 0.7903  0.9513    18700.277
   5_xyz:  22.414 0.8367  0.9782    13106.828
   5_adp:  19.814 0.8632  0.9798    10917.538
   5_occ:  19.807 0.8632  0.9795    10889.042
   5_bss:  19.737 0.8637  0.9657    10753.651
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.088   5.3611e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.088   5.3611e+01
   1_xyz:   1.778  0.014  0.110 18.616  0.007  4.104   1.5801e-01
   1_adp:   1.778  0.014  0.110 18.616  0.007  4.104   1.5801e-01
   1_occ:   1.778  0.014  0.110 18.616  0.007  4.104   1.5801e-01
   2_bss:   1.778  0.014  0.110 18.616  0.007  4.104   1.5801e-01
   2_xyz:   1.389  0.010  0.093 17.354  0.006  4.103   1.2048e-01
   2_adp:   1.389  0.010  0.093 17.354  0.006  4.103   1.2048e-01
   2_occ:   1.389  0.010  0.093 17.354  0.006  4.103   1.2048e-01
   3_bss:   1.389  0.010  0.093 17.354  0.006  4.103   1.2048e-01
   3_xyz:   1.094  0.008  0.080 15.709  0.004  4.117   7.6054e-02
   3_adp:   1.094  0.008  0.080 15.709  0.004  4.117   7.6054e-02
   3_occ:   1.094  0.008  0.080 15.709  0.004  4.117   7.6054e-02
   4_bss:   1.094  0.008  0.080 15.709  0.004  4.117   7.6054e-02
   4_xyz:   1.108  0.009  0.079 15.547  0.005  4.107   7.9005e-02
   4_adp:   1.108  0.009  0.079 15.547  0.005  4.107   7.9005e-02
   4_occ:   1.108  0.009  0.079 15.547  0.005  4.107   7.9005e-02
   5_bss:   1.108  0.009  0.079 15.547  0.005  4.107   7.9005e-02
   5_xyz:   1.106  0.008  0.077 15.681  0.004  4.117   7.3097e-02
   5_adp:   1.106  0.008  0.077 15.681  0.004  4.117   7.3097e-02
   5_occ:   1.106  0.008  0.077 15.681  0.004  4.117   7.3097e-02
   5_bss:   1.106  0.008  0.077 15.681  0.004  4.117   7.3097e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.196   6.9463e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.196   6.9463e+00
   1_xyz:  13.805  0.201  0.430 88.844  0.035  2.105   1.0622e-01
   1_adp:  13.805  0.201  0.430 88.844  0.035  2.105   1.0622e-01
   1_occ:  13.805  0.201  0.430 88.844  0.035  2.105   1.0622e-01
   2_bss:  13.805  0.201  0.430 88.844  0.035  2.105   1.0622e-01
   2_xyz:   8.419  0.081  0.345 86.723  0.044  1.853   7.0817e-02
   2_adp:   8.419  0.081  0.345 86.723  0.044  1.853   7.0817e-02
   2_occ:   8.419  0.081  0.345 86.723  0.044  1.853   7.0817e-02
   3_bss:   8.419  0.081  0.345 86.723  0.044  1.853   7.0817e-02
   3_xyz:   6.776  0.049  0.260 78.456  0.021  2.184   1.0529e-01
   3_adp:   6.776  0.049  0.260 78.456  0.021  2.184   1.0529e-01
   3_occ:   6.776  0.049  0.260 78.456  0.021  2.184   1.0529e-01
   4_bss:   6.776  0.049  0.260 78.456  0.021  2.184   1.0529e-01
   4_xyz:   7.312  0.055  0.263 73.257  0.030  2.226   1.0854e-01
   4_adp:   7.312  0.055  0.263 73.257  0.030  2.226   1.0854e-01
   4_occ:   7.312  0.055  0.263 73.257  0.030  2.226   1.0854e-01
   5_bss:   7.312  0.055  0.263 73.257  0.030  2.226   1.0854e-01
   5_xyz:   9.460  0.057  0.275 81.312  0.035  2.332   5.9927e-02
   5_adp:   9.460  0.057  0.275 81.312  0.035  2.332   5.9927e-02
   5_occ:   9.460  0.057  0.275 81.312  0.035  2.332   5.9927e-02
   5_bss:   9.460  0.057  0.275 81.312  0.035  2.332   5.9927e-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:  86.43   0.00  15.88  86.43   0.00  14.46  84.55   0.00  23.64
   1_occ:  86.43   0.00  15.88  86.43   0.00  14.46  84.55   0.00  23.64
   2_bss:  86.43   0.00  15.88  86.43   0.00  14.46  84.55   0.00  23.64
   2_xyz:  86.43   0.00  15.88  86.43   0.00  14.46  84.55   0.00  23.64
   2_adp:  77.12   0.00  15.29  71.97   0.00  13.17  77.12   0.00  26.83
   2_occ:  77.12   0.00  15.29  71.97   0.00  13.17  77.12   0.00  26.83
   3_bss:  77.12   0.00  15.29  71.97   0.00  13.17  77.12   0.00  26.83
   3_xyz:  77.12   0.00  15.29  71.97   0.00  13.17  77.12   0.00  26.83
   3_adp:  94.24   0.00  17.43  82.03   0.00  13.87  94.24   0.00  36.82
   3_occ:  94.24   0.00  17.43  82.03   0.00  13.87  94.24   0.00  36.82
   4_bss:  94.24   0.00  17.43  82.03   0.00  13.87  94.24   0.00  36.82
   4_xyz:  94.24   0.00  17.43  82.03   0.00  13.87  94.24   0.00  36.82
   4_adp: 103.53   0.00  17.09 103.53   0.00  12.13 103.35   0.36  44.10
   4_occ: 103.53   0.00  17.09 103.53   0.00  12.13 103.35   0.36  44.10
   5_bss: 103.53   0.00  17.09 103.53   0.00  12.13 103.35   0.36  44.10
   5_xyz: 103.53   0.00  17.09 103.53   0.00  12.13 103.35   0.36  44.10
   5_adp: 107.20   0.00  15.99 107.20   0.00  10.77 105.12   3.29  44.43
   5_occ: 107.20   0.00  15.99 107.20   0.00  10.77 105.12   3.29  44.43
   5_bss: 108.25   1.05  17.04 108.25   1.05  11.82 106.17   4.34  45.48
------------------------------------------------------------------------
 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:    1.317    0.024    0.416
   1_adp:    1.317    0.024    0.416
   1_occ:    1.317    0.024    0.416
   2_bss:    1.317    0.024    0.416
   2_xyz:    1.670    0.060    0.605
   2_adp:    1.670    0.060    0.605
   2_occ:    1.670    0.060    0.605
   3_bss:    1.670    0.060    0.605
   3_xyz:    1.666    0.040    0.695
   3_adp:    1.666    0.040    0.695
   3_occ:    1.666    0.040    0.695
   4_bss:    1.666    0.040    0.695
   4_xyz:    1.862    0.048    0.815
   4_adp:    1.862    0.048    0.815
   4_occ:    1.862    0.048    0.815
   5_bss:    1.862    0.048    0.815
   5_xyz:    2.012    0.027    0.889
   5_adp:    2.012    0.027    0.889
   5_occ:    2.012    0.027    0.889
   5_bss:    2.012    0.027    0.889
------------------------------------------------------------------------

CPU time actual refinement: 295.08


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_734/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_734/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_734/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_734/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_734/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 294.95 
  Macro-tasks:
    bulk solvent and scale       = 34.57  
    individual site refinement   = 125.79 
    weights calculation          = 27.21  
    collect and process          = 5.18   
    model show statistics        = 0.08   
    TOTAL for macro-tasks        = 192.83 
  Micro-tasks:
    mask                            = 2.57   
    f_calc                          = 94.66  
    alpha_beta                      = 6.87   
    target                          = 0.96   
    gradients_wrt_atomic_parameters = 102.44 
    fmodel                         = 5.67   
    r_factors                      = 0.25   
    phase_errors                   = 7.90   
    foms                           = 0.24   
    TOTAL for micro-tasks          = 221.56 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 4.192 micro seconds
Total CPU time: 5.11 minutes
from_scatterers_fft:    623 calls, 94.40 s
gradients_fft:          568 calls, 91.48 s

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

# Date 2008-01-16 Time 02:17:15 PST -0800 (1200478635.27 s)
Start R-work = 0.5059, R-free = 0.4965 (no bulk solvent and anisotropic scale)
Final R-work = 0.1609, R-free = 0.2182 (no bulk solvent and anisotropic scale)

Start R-work = 0.4977, R-free = 0.4837
Final R-work = 0.1461, R-free = 0.2036