# Date 2008-01-16 Time 04:53:33 PST -0800 (1200488013.41 s)
#phil __OFF__

Command line arguments: "../501.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 3179
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 501

-------------------------------------------------------------------------------
  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.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (69.8988, 45.9914, 86.822, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.28, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.8988, 45.9914, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9592 1.96273
Completeness in resolution range: 0.950692
Completeness with d_max=infinity: 0.947794

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9592
                             d_min =   1.9627

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.8988, 45.9914, 86.822, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9592 1.96273
Completeness in resolution range: 0.950692
Completeness with d_max=infinity: 0.947794

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9596 -  4.2003 [2166/2190]  1946   220  10.2%
  bin  2:  4.2003 -  3.3462 [2070/2090]  1865   205   9.9%
  bin  3:  3.3462 -  2.9268 [2071/2090]  1866   205   9.9%
  bin  4:  2.9268 -  2.6608 [2023/2053]  1820   203  10.0%
  bin  5:  2.6608 -  2.4710 [2017/2036]  1818   199   9.9%
  bin  6:  2.4710 -  2.3259 [2011/2036]  1806   205  10.2%
  bin  7:  2.3259 -  2.2098 [2003/2031]  1799   204  10.2%
  bin  8:  2.2098 -  2.1139 [1982/2018]  1785   197   9.9%
  bin  9:  2.1139 -  2.0327 [1987/2029]  1793   194   9.8%
  bin 10:  2.0327 -  1.9627 [1259/2032]  1132   127  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_501/model_refine_data.mtz


========================== Anomalous scatterer groups =========================

All atoms refined with f_prime=0 and f_double_prime=0.

========================== Set up restraints manager ==========================

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.74 -     2.37: 33
        2.37 -     3.00: 1976
        3.00 -     3.64: 4689
        3.64 -     4.27: 9219
        4.27 -     4.90: 12644
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  70 " - " O   HOH Z 302 "  1.741 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  " OE1 GLN A  55 " - " O   HOH Z 403 "  1.937 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.941 3.040 x,y+1,z
  ... (remaining 28556 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 =====================


==================== 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/noshake/run_501/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_501/model_refine_001.geo

CPU time processing inputs: 9.19


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 69.89875 45.9914 86.82195 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
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3900   r_free= 0.3862   ksol= 0.00   Bsol= 0.00   scale= 0.941    |
|                                                                             |
| 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:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.199341                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9596 -  4.6850 0.99   1406  155 0.3279 0.3212      6.4786      6.4412|
|  2:  4.6850 -  3.7378 0.99   1355  154 0.3212 0.2972      6.6692      6.5729|
|  3:  3.7378 -  3.2709 0.99   1325  140 0.3496 0.3259      6.5674      6.5978|
|  4:  3.2709 -  2.9744 0.99   1316  151 0.3692 0.3850      6.4223      6.4671|
|  5:  2.9744 -  2.7627 0.99   1308  149 0.4174 0.3598       6.279       6.218|
|  6:  2.7627 -  2.6007 0.99   1312  141 0.4043 0.4502      6.1876      6.1306|
|  7:  2.6007 -  2.4710 0.99   1293  142 0.4175 0.4122       6.155      6.1041|
|  8:  2.4710 -  2.3639 0.98   1278  144 0.4323 0.4772      6.1152      6.1632|
|  9:  2.3639 -  2.2732 0.98   1288  145 0.4257 0.4477      6.0595      6.0917|
| 10:  2.2732 -  2.1950 1.00   1286  142 0.4327 0.4217      6.0285      6.0007|
| 11:  2.1950 -  2.1266 0.98   1295  142 0.4306 0.4397      5.9727      6.0192|
| 12:  2.1266 -  2.0660 0.98   1260  143 0.4376 0.4176      5.9169      5.9522|
| 13:  2.0660 -  2.0117 0.99   1283  142 0.4372 0.4150      5.8176      5.7541|
| 14:  2.0117 -  1.9627 0.47    625   69 0.4985 0.4693      5.8869      5.7932|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9596 -  4.6850  1406   155  0.76  28.49   0.85     0.81      52490.64|
|  2:  4.6850 -  3.7378  1355   154  0.79  27.22   0.94     0.89      69769.46|
|  3:  3.7378 -  3.2709  1325   140  0.72  33.40   0.97     0.90      73501.46|
|  4:  3.2709 -  2.9744  1316   151  0.66  38.61   0.97     0.86      67491.80|
|  5:  2.9744 -  2.7627  1308   149  0.59  44.41   0.94     0.80      53356.81|
|  6:  2.7627 -  2.6007  1312   141  0.58  45.45   0.95     0.76      47847.28|
|  7:  2.6007 -  2.4710  1293   142  0.55  47.88   0.97     0.74      45671.75|
|  8:  2.4710 -  2.3639  1278   144  0.52  50.44   0.96     0.72      44341.32|
|  9:  2.3639 -  2.2732  1288   145  0.52  50.13   0.99     0.73      40504.24|
| 10:  2.2732 -  2.1950  1286   142  0.53  49.90   0.99     0.74      36044.67|
| 11:  2.1950 -  2.1266  1295   142  0.52  50.53   1.00     0.77      34901.00|
| 12:  2.1266 -  2.0660  1260   143  0.51  51.75   1.03     0.76      32134.79|
| 13:  2.0660 -  2.0117  1283   142  0.48  53.64   0.98     0.74      28237.40|
| 14:  2.0117 -  1.9627   625    69  0.51  51.78   1.03     0.70      22843.91|
|alpha:            min =        0.70 max =            0.90 mean =         0.78|
|beta:             min =    22843.91 max =        73501.46 mean =     47507.19|
|figures of merit: min =        0.00 max =            1.00 mean =         0.60|
|phase err.(work): min =        0.00 max =           90.00 mean =        44.05|
|phase err.(test): min =        0.00 max =           89.86 mean =        44.19|
|-----------------------------------------------------------------------------|

============================== 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 = 5.863823              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.191   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.263154              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.088   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.007:  1367 |   0.001 -   0.989:  1519 |  1.741 -  2.057:        6 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.057 -  2.373:       27 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.373 -  2.689:      124 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.689 -  3.005:     1852 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.005 -  3.320:     1923 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.320 -  3.636:     2766 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.636 -  3.952:     4748 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.952 -  4.268:     4471 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.268 -  4.584:     5762 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.584 -  4.900:     6882 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.010    0.070  0.000 |       0.254 |              |
|     angle |     3299 |   1.822    9.874  0.001 |       1.000 |              |
| chirality |      348 |   0.101    0.314  0.000 |       0.257 |        0.172 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.109    4.900  1.741 |       0.342 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.632)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    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:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3900   r_free= 0.3862   ksol= 0.00   Bsol= 0.00   scale= 0.941    |
|                                                                             |
| 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:   0.52 A                  |
| x-ray target function (ml) for work reflections: 6.199341                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3751   r_free= 0.3728   ksol= 0.35   Bsol= 40.70   scale= 0.961   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.07,3.57,-1.10,0.00,-0.00,-0.00); trace/3= -0.20                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.53 A                  |
| x-ray target function (ml) for work reflections: 6.184454                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.916786              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.200   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.671646              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.912   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3751      final r-factor (work) = 0.2917          |
| start r-factor (free) = 0.3728      final r-factor (free) = 0.3247          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.3677 = 4.92 * 0.50 * 6.1810 + 1.00 * 0.1724                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.9099 = 4.92 * 0.50 * 6.0260 + 1.00 * 0.0956                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2917      final r-factor (work) = 0.2652          |
| start r-factor (free) = 0.3247      final r-factor (free) = 0.3384          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0533 = 0.67 * 1.00 * 6.0260 + 1.00 * 0.0060                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9840 = 0.67 * 1.00 * 5.9120 + 1.00 * 0.0133                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.632)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.52   17.69    None  None   None       |
|    all(noH): 2823   0      0.00    97.52   17.69    None  None   None       |
|    Sol.    : 438    0      1.69    97.52   37.02    None  None   None       |
|    Mac.    : 2385   0      0.00    70.03   14.14    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 -   9.752:  861   |   5:    48.760 -  58.512:   75        |
|      1:     9.752 -  19.504: 1062   |   6:    58.512 -  68.264:   32        |
|      2:    19.504 -  29.256:  456   |   7:    68.264 -  78.016:    9        |
|      3:    29.256 -  39.008:  192   |   8:    78.016 -  87.768:    1        |
|      4:    39.008 -  48.760:  134   |   9:    87.768 -  97.520:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2652 r_free = 0.3384             target_work(ml) = 5.923         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2648 r_free = 0.3389             target_work(ml) = 5.923         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2648   r_free= 0.3389   ksol= 0.35   Bsol= 40.70   scale= 1.019   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.07,3.57,-1.10,0.00,-0.00,-0.00); trace/3= -0.20                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.41 A                  |
| x-ray target function (ml) for work reflections: 5.922927                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2640   r_free= 0.3342   ksol= 0.34   Bsol= 53.50   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.36,0.38,-0.84,0.00,-0.00,-0.00); trace/3= -0.94                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.40 A                  |
| x-ray target function (ml) for work reflections: 5.920516                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.251539              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.454   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.248011              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 148.208  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2640      final r-factor (work) = 0.1973          |
| start r-factor (free) = 0.3342      final r-factor (free) = 0.2555          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.6190 = 5.25 * 0.50 * 5.9119 + 1.00 * 0.0956                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.3082 = 5.25 * 0.50 * 5.7994 + 1.00 * 0.0805                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1973      final r-factor (work) = 0.1825          |
| start r-factor (free) = 0.2555      final r-factor (free) = 0.2366          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.4514 = 0.25 * 1.00 * 5.7994 + 1.00 * 0.0131                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9261 = 0.25 * 1.00 * 5.6079 + 1.00 * 0.5352                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 16     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.632)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    96.41   17.40    None  None   None       |
|    all(noH): 2823   0      0.00    96.41   17.40    None  None   None       |
|    Sol.    : 438    0      5.18    96.41   37.85    None  None   None       |
|    Mac.    : 2385   0      0.00    73.20   13.65    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.641:  861   |   5:    48.204 -  57.845:   73        |
|      1:     9.641 -  19.282: 1163   |   6:    57.845 -  67.486:   28        |
|      2:    19.282 -  28.923:  346   |   7:    67.486 -  77.127:   10        |
|      3:    28.923 -  38.564:  199   |   8:    77.127 -  86.768:    1        |
|      4:    38.564 -  48.204:  141   |   9:    86.768 -  96.409:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1825 r_free = 0.2366             target_work(ml) = 5.576         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1822 r_free = 0.2363             target_work(ml) = 5.575         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1822   r_free= 0.2363   ksol= 0.34   Bsol= 53.50   scale= 1.031   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.36,0.38,-0.84,0.00,-0.00,-0.00); trace/3= -0.94                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.575090                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1815   r_free= 0.2351   ksol= 0.34   Bsol= 53.50   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.40,-1.42,-0.77,-0.00,-0.00,-0.00); trace/3= -1.53                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.570043                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.854773              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.729   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 17.277750             wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.885   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1815      final r-factor (work) = 0.1413          |
| start r-factor (free) = 0.2351      final r-factor (free) = 0.1910          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.8872 = 3.85 * 0.50 * 5.6069 + 1.00 * 0.0805                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.5809 = 3.85 * 0.50 * 5.4563 + 1.00 * 0.0645                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1413      final r-factor (work) = 0.1276          |
| start r-factor (free) = 0.1910      final r-factor (free) = 0.1806          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 94.2910 = 17.28 * 1.00 * 5.4563 + 1.00 * 0.0186                             |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 91.5476 = 17.28 * 1.00 * 5.2979 + 1.00 * 0.0119                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.632)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    102.85  18.05    None  None   None       |
|    all(noH): 2823   0      0.00    102.85  18.05    None  None   None       |
|    Sol.    : 438    0      6.24    102.85  44.35    None  None   None       |
|    Mac.    : 2385   0      0.00    90.79   13.22    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 -  10.285: 1085   |   5:    51.423 -  61.708:  107        |
|      1:    10.285 -  20.569: 1074   |   6:    61.708 -  71.993:   58        |
|      2:    20.569 -  30.854:  224   |   7:    71.993 -  82.277:   28        |
|      3:    30.854 -  41.139:  131   |   8:    82.277 -  92.562:   10        |
|      4:    41.139 -  51.423:  105   |   9:    92.562 - 102.847:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1276 r_free = 0.1806             target_work(ml) = 5.268         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1275 r_free = 0.1804             target_work(ml) = 5.267         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1275   r_free= 0.1804   ksol= 0.34   Bsol= 53.50   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.40,-1.42,-0.77,-0.00,-0.00,-0.00); trace/3= -1.53                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.267109                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1276   r_free= 0.1793   ksol= 0.32   Bsol= 54.03   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.55,-2.16,-0.94,-0.00,-0.00,-0.00); trace/3= -1.89                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.262172                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.889503              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.942  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.207887              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 104.367  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1276      final r-factor (work) = 0.1165          |
| start r-factor (free) = 0.1793      final r-factor (free) = 0.1685          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.7203 = 2.89 * 0.50 * 5.2991 + 1.00 * 0.0645                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.6103 = 2.89 * 0.50 * 5.2273 + 1.00 * 0.0582                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1165      final r-factor (work) = 0.1145          |
| start r-factor (free) = 0.1685      final r-factor (free) = 0.1620          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0987 = 0.21 * 1.00 * 5.2273 + 1.00 * 0.0120                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1093 = 0.21 * 1.00 * 5.1836 + 1.00 * 0.0317                               |
|-----------------------------------------------------------------------------|
| number of iterations = 11      |    number of function evaluations = 12     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.632)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    100.48  17.48    None  None   None       |
|    all(noH): 2823   0      0.00    100.48  17.48    None  None   None       |
|    Sol.    : 438    0      6.18    100.48  42.47    None  None   None       |
|    Mac.    : 2385   0      0.00    90.48   12.90    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 -  10.048: 1091   |   5:    50.239 -  60.287:  102        |
|      1:    10.048 -  20.096: 1100   |   6:    60.287 -  70.335:   48        |
|      2:    20.096 -  30.144:  208   |   7:    70.335 -  80.383:   28        |
|      3:    30.144 -  40.191:  123   |   8:    80.383 -  90.431:    8        |
|      4:    40.191 -  50.239:  113   |   9:    90.431 - 100.478:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1145 r_free = 0.1620             target_work(ml) = 5.163         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1144 r_free = 0.1618             target_work(ml) = 5.162         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1144   r_free= 0.1618   ksol= 0.32   Bsol= 54.03   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.55,-2.16,-0.94,-0.00,-0.00,-0.00); trace/3= -1.89                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.162336                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1143   r_free= 0.1617   ksol= 0.32   Bsol= 54.03   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.50,-2.33,-0.85,-0.00,-0.00,-0.00); trace/3= -1.89                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.161856                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.526103              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 138.219  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.384909              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 91.015   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1143      final r-factor (work) = 0.1143          |
| start r-factor (free) = 0.1617      final r-factor (free) = 0.1591          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.0133 = 1.53 * 0.50 * 5.1832 + 1.00 * 0.0582                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.9870 = 1.53 * 0.50 * 5.1625 + 1.00 * 0.0477                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1143      final r-factor (work) = 0.1134          |
| start r-factor (free) = 0.1591      final r-factor (free) = 0.1595          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0094 = 0.38 * 1.00 * 5.1625 + 1.00 * 0.0223                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9923 = 0.38 * 1.00 * 5.1521 + 1.00 * 0.0092                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.632)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.21    98.44   17.18    None  None   None       |
|    all(noH): 2823   0      0.21    98.44   17.18    None  None   None       |
|    Sol.    : 438    0      5.79    98.44   41.39    None  None   None       |
|    Mac.    : 2385   0      0.21    91.94   12.73    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:     0.214 -  10.037: 1094   |   5:    49.328 -  59.151:   90        |
|      1:    10.037 -  19.860: 1095   |   6:    59.151 -  68.974:   47        |
|      2:    19.860 -  29.683:  211   |   7:    68.974 -  78.797:   30        |
|      3:    29.683 -  39.506:  130   |   8:    78.797 -  88.620:    8        |
|      4:    39.506 -  49.328:  116   |   9:    88.620 -  98.442:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1134 r_free = 0.1595             target_work(ml) = 5.155         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1134 r_free = 0.1595             target_work(ml) = 5.154         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1134   r_free= 0.1595   ksol= 0.32   Bsol= 54.03   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.50,-2.33,-0.85,-0.00,-0.00,-0.00); trace/3= -1.89                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.154388                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9596 -  4.6850 0.99   1406  155 0.0982 0.1239      5.3672      5.5296|
|  2:  4.6850 -  3.7378 0.99   1355  154 0.0859 0.1150      5.4412      5.6281|
|  3:  3.7378 -  3.2709 0.99   1325  140 0.1090 0.1511      5.5011      5.8486|
|  4:  3.2709 -  2.9744 0.99   1316  151 0.1261 0.1726      5.4682      5.6157|
|  5:  2.9744 -  2.7627 0.99   1308  149 0.1365 0.1763      5.3394      5.5679|
|  6:  2.7627 -  2.6007 0.99   1312  141 0.1221 0.1966      5.2029      5.4698|
|  7:  2.6007 -  2.4710 0.99   1293  142 0.1275 0.1593      5.1759      5.3295|
|  8:  2.4710 -  2.3639 0.98   1278  144 0.1199 0.1659       5.077      5.3098|
|  9:  2.3639 -  2.2732 0.98   1288  145 0.1191 0.1771      5.0454      5.3033|
| 10:  2.2732 -  2.1950 1.00   1286  142 0.1132 0.1671       4.948      5.1781|
| 11:  2.1950 -  2.1266 0.98   1295  142 0.1123 0.1813       4.943      5.2939|
| 12:  2.1266 -  2.0660 0.98   1260  143 0.1170 0.1753      4.8923      5.2035|
| 13:  2.0660 -  2.0117 0.99   1283  142 0.1130 0.1794      4.7865      5.0501|
| 14:  2.0117 -  1.9627 0.47    625   69 0.0976 0.1440      4.6538      4.8264|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9596 -  4.6850  1406   155  0.94   8.88   0.98     0.95       6741.63|
|  2:  4.6850 -  3.7378  1355   154  0.95   7.87   1.02     1.01       8987.91|
|  3:  3.7378 -  3.2709  1325   140  0.93  11.49   1.03     1.03      10749.37|
|  4:  3.2709 -  2.9744  1316   151  0.92  14.11   1.01     0.99      10477.45|
|  5:  2.9744 -  2.7627  1308   149  0.90  15.85   1.00     0.98       8366.96|
|  6:  2.7627 -  2.6007  1312   141  0.90  16.04   0.98     0.96       6865.17|
|  7:  2.6007 -  2.4710  1293   142  0.91  15.49   1.00     0.96       6185.24|
|  8:  2.4710 -  2.3639  1278   144  0.91  15.50   1.00     0.97       5335.65|
|  9:  2.3639 -  2.2732  1288   145  0.91  15.18   1.00     0.97       5071.62|
| 10:  2.2732 -  2.1950  1286   142  0.90  15.87   1.01     0.97       4343.57|
| 11:  2.1950 -  2.1266  1295   142  0.90  16.24   0.99     0.94       4335.09|
| 12:  2.1266 -  2.0660  1260   143  0.91  15.79   1.01     1.01       4046.18|
| 13:  2.0660 -  2.0117  1283   142  0.90  16.28   1.00     0.99       3378.66|
| 14:  2.0117 -  1.9627   625    69  0.92  13.73   0.99     0.96       2550.54|
|alpha:            min =        0.94 max =            1.03 mean =         0.98|
|beta:             min =     2550.54 max =        10749.37 mean =      6421.74|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.97 mean =        14.12|
|phase err.(test): min =        0.00 max =           86.87 mean =        13.72|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1133   r_free= 0.1595   ksol= 0.32   Bsol= 50.17   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.40,-2.33,-0.74,-0.00,-0.00,-0.00); trace/3= -1.82                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.154300                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.96 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1133   r_free= 0.1595   ksol= 0.32   Bsol= 50.17   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.40,-2.33,-0.74,-0.00,-0.00,-0.00); trace/3= -1.82                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.154300                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9596 -  4.6850 0.99   1406  155 0.0980 0.1239      5.3671      5.5291|
|  2:  4.6850 -  3.7378 0.99   1355  154 0.0858 0.1147      5.4397      5.6256|
|  3:  3.7378 -  3.2709 0.99   1325  140 0.1089 0.1509      5.4997      5.8473|
|  4:  3.2709 -  2.9744 0.99   1316  151 0.1260 0.1728      5.4681      5.6162|
|  5:  2.9744 -  2.7627 0.99   1308  149 0.1366 0.1764      5.3399      5.5687|
|  6:  2.7627 -  2.6007 0.99   1312  141 0.1221 0.1966      5.2034      5.4699|
|  7:  2.6007 -  2.4710 0.99   1293  142 0.1276 0.1596      5.1767      5.3305|
|  8:  2.4710 -  2.3639 0.98   1278  144 0.1200 0.1662      5.0776      5.3106|
|  9:  2.3639 -  2.2732 0.98   1288  145 0.1192 0.1767      5.0458      5.3022|
| 10:  2.2732 -  2.1950 1.00   1286  142 0.1132 0.1674      4.9481      5.1797|
| 11:  2.1950 -  2.1266 0.98   1295  142 0.1122 0.1814      4.9434       5.295|
| 12:  2.1266 -  2.0660 0.98   1260  143 0.1169 0.1753      4.8921      5.2037|
| 13:  2.0660 -  2.0117 0.99   1283  142 0.1130 0.1791      4.7859      5.0484|
| 14:  2.0117 -  1.9627 0.47    625   69 0.0977 0.1437      4.6526      4.8246|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9596 -  4.6850  1406   155  0.94   8.87   0.98     0.95       6734.83|
|  2:  4.6850 -  3.7378  1355   154  0.95   7.86   1.02     1.01       8969.20|
|  3:  3.7378 -  3.2709  1325   140  0.93  11.47   1.03     1.03      10719.52|
|  4:  3.2709 -  2.9744  1316   151  0.92  14.10   1.02     0.99      10469.64|
|  5:  2.9744 -  2.7627  1308   149  0.90  15.85   1.01     0.99       8371.48|
|  6:  2.7627 -  2.6007  1312   141  0.90  16.05   0.99     0.96       6873.35|
|  7:  2.6007 -  2.4710  1293   142  0.91  15.50   1.00     0.96       6197.35|
|  8:  2.4710 -  2.3639  1278   144  0.91  15.50   1.00     0.97       5340.62|
|  9:  2.3639 -  2.2732  1288   145  0.91  15.19   1.01     0.98       5075.05|
| 10:  2.2732 -  2.1950  1286   142  0.90  15.88   1.01     0.97       4347.70|
| 11:  2.1950 -  2.1266  1295   142  0.90  16.27   0.99     0.95       4343.43|
| 12:  2.1266 -  2.0660  1260   143  0.91  15.79   1.02     1.01       4048.20|
| 13:  2.0660 -  2.0117  1283   142  0.90  16.26   1.01     0.99       3373.11|
| 14:  2.0117 -  1.9627   625    69  0.92  13.69   0.99     0.97       2540.14|
|alpha:            min =        0.95 max =            1.03 mean =         0.98|
|beta:             min =     2540.14 max =        10719.52 mean =      6419.66|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.90 mean =        14.12|
|phase err.(test): min =        0.00 max =           86.65 mean =        13.71|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.632)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.21    98.44   17.17    None  None   None       |
|    all(noH): 2823   0      0.21    98.44   17.17    None  None   None       |
|    Sol.    : 438    0      5.78    98.44   41.38    None  None   None       |
|    Mac.    : 2385   0      0.21    91.94   12.73    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:     0.209 -  10.032: 1094   |   5:    49.323 -  59.146:   90        |
|      1:    10.032 -  19.855: 1095   |   6:    59.146 -  68.969:   47        |
|      2:    19.855 -  29.678:  211   |   7:    68.969 -  78.792:   30        |
|      3:    29.678 -  39.500:  130   |   8:    78.792 -  88.614:    8        |
|      4:    39.500 -  49.323:  116   |   9:    88.614 -  98.437:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 315         
Filter by distance & map next to the model:
   mapped sites are within: 0.347 - 4.646
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 308 from: 315
   mapped sites are within: 0.710 - 4.646

peak=    6.191 closest distance to " NE2 GLN A  11 " =    1.308
peak=    5.859 closest distance to " O   HOH Z 144 " =    1.942
peak=    5.636 closest distance to " CG  PRO A  54 " =    1.374
peak=    5.444 closest distance to " O   HOH Z 126 " =    2.095
peak=    5.340 closest distance to " O   HOH Z 287 " =    1.948
peak=    5.221 closest distance to " NH2 ARG A  56 " =    2.084
peak=    5.212 closest distance to " O   HOH Z 417 " =    1.784
peak=    5.048 closest distance to " CB  PRO A  54 " =    1.027
peak=    5.027 closest distance to " O   HOH Z  63 " =    1.691
peak=    4.990 closest distance to " O   HOH Z 232 " =    2.275
peak=    4.943 closest distance to " O   HOH Z 423 " =    1.709
peak=    4.932 closest distance to " CB  ARG A 275 " =    0.939
peak=    4.911 closest distance to " O   HOH Z 427 " =    2.369
peak=    4.875 closest distance to " O   HOH Z  78 " =    1.616
peak=    4.844 closest distance to " CB  SER A  63 " =    1.246
peak=    4.780 closest distance to " O   HOH Z 371 " =    2.171
peak=    4.740 closest distance to " CB  GLN A 223 " =    1.496
peak=    4.665 closest distance to " O   HOH Z 380 " =    1.805
peak=    4.659 closest distance to " O   HOH Z   9 " =    1.493
peak=    4.647 closest distance to " CG  PRO A 280 " =    0.835
peak=    4.604 closest distance to " CG  PRO A 198 " =    1.262
peak=    4.571 closest distance to " CG  PRO A 213 " =    1.304
peak=    4.556 closest distance to " CG  PRO A  90 " =    1.211
peak=    4.555 closest distance to " O   HOH Z 298 " =    1.944
peak=    4.554 closest distance to " CG2 VAL A 257 " =    0.910
peak=    4.522 closest distance to " CB  ASN A 148 " =    1.396
peak=    4.488 closest distance to " O   HOH Z   1 " =    1.868
peak=    4.470 closest distance to " O   HOH Z 112 " =    1.220
peak=    4.420 closest distance to " CA  TYR A  30 " =    0.986
peak=    4.401 closest distance to " O   HOH Z 236 " =    1.500
peak=    4.373 closest distance to " O   HOH Z  65 " =    0.897
peak=    4.358 closest distance to " O   HOH Z  57 " =    2.241
peak=    4.285 closest distance to " O   HOH Z 209 " =    2.207
peak=    4.258 closest distance to " CB  GLN A 183 " =    1.169
peak=    4.249 closest distance to " CD  ARG A 159 " =    0.824
peak=    4.236 closest distance to " O   HOH Z 316 " =    3.084
peak=    4.230 closest distance to " O   HOH Z 425 " =    1.413
peak=    4.190 closest distance to " CG  TRP A 179 " =    2.149
peak=    4.189 closest distance to " ND2 ASN A 187 " =    1.591
peak=    4.184 closest distance to " CB  ARG A 190 " =    1.700
peak=    4.179 closest distance to " CB  SER A   3 " =    1.277
peak=    4.178 closest distance to " CB  GLU A 128 " =    0.983
peak=    4.160 closest distance to " CB  SER A 216 " =    0.885
peak=    4.135 closest distance to " CB  VAL A 265 " =    1.268
peak=    4.112 closest distance to " CZ  PHE A 218 " =    1.060
peak=    4.059 closest distance to " O   HOH Z 214 " =    2.243
peak=    4.039 closest distance to " O   SER A  87 " =    2.250
peak=    4.008 closest distance to " O   HOH Z  68 " =    2.176
peak=    4.005 closest distance to " O   HOH Z 362 " =    2.010
peak=    4.003 closest distance to " O   HOH Z 158 " =    2.838
peak=    3.989 closest distance to " NZ  LYS A 119 " =    2.452
peak=    3.972 closest distance to " CB  LEU A 228 " =    1.090
peak=    3.964 closest distance to " O   HOH Z  61 " =    1.562
peak=    3.959 closest distance to " O   HOH Z   1 " =    1.776
peak=    3.946 closest distance to " O   HOH Z 405 " =    1.388
peak=    3.944 closest distance to " O   HOH Z 352 " =    1.757
peak=    3.942 closest distance to " O   HOH Z 437 " =    1.808
peak=    3.940 closest distance to " O   HOH Z 392 " =    1.223
peak=    3.939 closest distance to " CB  ARG A  79 " =    1.392
peak=    3.918 closest distance to " CD  ARG A  66 " =    2.327
peak=    3.906 closest distance to " OG BSER A 164 " =    2.263
peak=    3.904 closest distance to " CB  GLU A 277 " =    3.535
peak=    3.902 closest distance to " O   HOH Z   2 " =    1.582
peak=    3.897 closest distance to " O   HOH Z 371 " =    1.754
peak=    3.896 closest distance to " CG  PRO A 243 " =    1.098
peak=    3.870 closest distance to " O   HOH Z 234 " =    3.595
peak=    3.868 closest distance to " CG  LEU A 167 " =    1.210
peak=    3.868 closest distance to " O   HOH Z 272 " =    1.752
peak=    3.863 closest distance to " O   HOH Z 394 " =    1.699
peak=    3.858 closest distance to " CB  ASN A 187 " =    1.135
peak=    3.853 closest distance to " O   HOH Z 327 " =    1.719
peak=    3.849 closest distance to " CB  THR A 157 " =    1.120
peak=    3.845 closest distance to " O   HOH Z  44 " =    1.771
peak=    3.838 closest distance to " O   HOH Z 144 " =    2.262
peak=    3.833 closest distance to " O   HOH Z 132 " =    2.401
peak=    3.831 closest distance to " CB  ASN A  39 " =    0.898
peak=    3.829 closest distance to " O   HOH Z 365 " =    2.767
peak=    3.827 closest distance to " CB  TRP A 266 " =    1.070
peak=    3.827 closest distance to " O   HOH Z 139 " =    1.082
peak=    3.813 closest distance to " C   PRO A 198 " =    1.533
peak=    3.812 closest distance to " O   HOH Z 193 " =    1.734
peak=    3.809 closest distance to " CB  LYS A 117 " =    1.223
peak=    3.800 closest distance to " O   HOH Z 422 " =    0.816
peak=    3.798 closest distance to " O   HOH Z 378 " =    0.925
peak=    3.790 closest distance to " CG1 ILE A  33 " =    1.279
peak=    3.789 closest distance to " O   HOH Z 368 " =    3.661
peak=    3.779 closest distance to " CD  ARG A  66 " =    2.256
peak=    3.768 closest distance to " O   HOH Z 145 " =    1.287
peak=    3.764 closest distance to " O   HOH Z 250 " =    1.473
peak=    3.762 closest distance to " OD1 ASN A  69 " =    2.572
peak=    3.757 closest distance to " O   HOH Z 425 " =    1.969
peak=    3.747 closest distance to " O   HOH Z 128 " =    2.108
peak=    3.747 closest distance to " CB  ILE A 120 " =    1.371
peak=    3.734 closest distance to " CB  GLU A 152 " =    1.336
peak=    3.718 closest distance to " O   HOH Z 290 " =    1.032
peak=    3.712 closest distance to " O   HOH Z 116 " =    2.887
peak=    3.706 closest distance to " O   HOH Z 346 " =    1.722
peak=    3.702 closest distance to " O   HOH Z 389 " =    1.768
peak=    3.701 closest distance to " NH1AARG A 145 " =    1.219
peak=    3.696 closest distance to " O   HOH Z 403 " =    1.394
peak=    3.693 closest distance to " NZ  LYS A 117 " =    3.044
peak=    3.693 closest distance to " CE  LYS A  76 " =    0.882
peak=    3.687 closest distance to " CA  ASN A 215 " =    1.090
peak=    3.687 closest distance to " CB  TYR A 169 " =    0.881
peak=    3.685 closest distance to " ND1 HIS A  86 " =    1.825
peak=    3.681 closest distance to " CB  SER A  62 " =    1.166
peak=    3.680 closest distance to " O   HOH Z   3 " =    2.000
peak=    3.679 closest distance to " O   HOH Z 225 " =    1.400
peak=    3.678 closest distance to " O   HOH Z 344 " =    3.180
peak=    3.668 closest distance to " CB  VAL A 202 " =    1.640
peak=    3.665 closest distance to " NH2AARG A 190 " =    1.712
peak=    3.660 closest distance to " O   HOH Z 391 " =    2.899
peak=    3.659 closest distance to " ND2 ASN A 249 " =    0.863
peak=    3.656 closest distance to " CA  ARG A 195 " =    1.279
peak=    3.642 closest distance to " O   HOH Z  49 " =    1.124
peak=    3.632 closest distance to " CD  ARG A 138 " =    0.751
peak=    3.630 closest distance to " N   GLN A 278 " =    1.180
peak=    3.630 closest distance to " CB  ARG A 139 " =    1.041
peak=    3.628 closest distance to " O   HOH Z 222 " =    2.371
peak=    3.623 closest distance to " O   HOH Z   7 " =    1.320
peak=    3.623 closest distance to " O   HOH Z 286 " =    2.346
peak=    3.609 closest distance to " CB  ALA A 114 " =    1.401
peak=    3.602 closest distance to " CB  THR A  31 " =    1.599
peak=    3.597 closest distance to " O   HOH Z 357 " =    1.995
peak=    3.594 closest distance to " O   HOH Z 257 " =    2.177
peak=    3.591 closest distance to " O   HOH Z 213 " =    2.154
peak=    3.587 closest distance to " N   GLU A   2 " =    1.409
peak=    3.581 closest distance to " O   HOH Z 175 " =    2.130
peak=    3.568 closest distance to " CG2 THR A 221 " =    1.193
peak=    3.549 closest distance to " CZ3 TRP A 266 " =    1.133
peak=    3.548 closest distance to " O   HOH Z 386 " =    2.873
peak=    3.544 closest distance to " CB  TRP A 179 " =    1.371
peak=    3.536 closest distance to " O   HOH Z  61 " =    1.620
peak=    3.536 closest distance to " O   HOH Z  44 " =    2.873
peak=    3.534 closest distance to " O   HOH Z 305 " =    3.580
peak=    3.532 closest distance to " N   PHE A 130 " =    1.207
peak=    3.529 closest distance to " CB  ALA A 114 " =    0.832
peak=    3.526 closest distance to " O   HOH Z 128 " =    1.970
peak=    3.525 closest distance to " O   HOH Z 130 " =    2.115
peak=    3.516 closest distance to " CB  ASN A 142 " =    0.982
peak=    3.503 closest distance to " O   HOH Z  97 " =    2.113
peak=    3.501 closest distance to " CA  ILE A 234 " =    0.982
peak=    3.498 closest distance to " CE  LYS A 119 " =    1.192
peak=    3.488 closest distance to " CA  SER A  87 " =    1.012
peak=    3.473 closest distance to " O   HOH Z 146 " =    1.588
peak=    3.470 closest distance to " CD2 LEU A 297 " =    1.002
peak=    3.469 closest distance to " O   HOH Z 421 " =    2.110
peak=    3.466 closest distance to " OG BSER A  99 " =    2.313
peak=    3.463 closest distance to " O   HOH Z  88 " =    2.655
peak=    3.460 closest distance to " NE2 GLN A  73 " =    3.683
peak=    3.457 closest distance to " O   HOH Z  40 " =    2.147
peak=    3.452 closest distance to " O   HOH Z 422 " =    2.550
peak=    3.451 closest distance to " O   HOH Z 359 " =    1.368
peak=    3.449 closest distance to " CZ3 TRP A 274 " =    1.284
peak=    3.448 closest distance to " CA  ASN A 127 " =    1.017
peak=    3.445 closest distance to " CB  ARG A  79 " =    0.872
peak=    3.445 closest distance to " O   TYR A 116 " =    1.339
peak=    3.444 closest distance to " O   HOH Z 109 " =    2.412
peak=    3.433 closest distance to " CA  MET A 105 " =    0.886
peak=    3.427 closest distance to " CG2 ILE A 120 " =    1.200
peak=    3.420 closest distance to " CB  ALA A   1 " =    4.646
peak=    3.419 closest distance to " CB  SER A 210 " =    0.730
peak=    3.417 closest distance to " NH1BARG A 145 " =    1.266
peak=    3.405 closest distance to " O   HOH Z 193 " =    1.666
peak=    3.401 closest distance to " O   HOH Z 245 " =    1.276
peak=    3.400 closest distance to " CD2 TRP A 179 " =    1.244
peak=    3.394 closest distance to " O   HOH Z 193 " =    1.986
peak=    3.393 closest distance to " CB  SER A 276 " =    1.223
peak=    3.391 closest distance to " O   HOH Z 371 " =    3.003
peak=    3.387 closest distance to " O   HOH Z 272 " =    2.066
peak=    3.384 closest distance to " N   SER A  97 " =    0.860
peak=    3.384 closest distance to " O   HOH Z 345 " =    1.769
peak=    3.382 closest distance to " N   TYR A 116 " =    1.396
peak=    3.381 closest distance to " O   HOH Z   9 " =    1.805
peak=    3.377 closest distance to " CG1BVAL A  72 " =    1.316
peak=    3.371 closest distance to " CG1 ILE A 151 " =    1.022
peak=    3.371 closest distance to " CA  ALA A 299 " =    0.866
peak=    3.370 closest distance to " O   HOH Z 406 " =    1.573
peak=    3.368 closest distance to " O   HOH Z 427 " =    1.163
peak=    3.368 closest distance to " O   HOH Z  24 " =    1.607
peak=    3.367 closest distance to " OG  SER A  62 " =    2.980
peak=    3.366 closest distance to " O   HOH Z 172 " =    2.578
peak=    3.364 closest distance to " O   HOH Z 219 " =    2.225
peak=    3.363 closest distance to " CG2 VAL A 197 " =    1.025
peak=    3.362 closest distance to " O   HOH Z  88 " =    3.802
peak=    3.361 closest distance to " O   HOH Z 414 " =    1.299
peak=    3.360 closest distance to " O   HOH Z 189 " =    2.347
peak=    3.359 closest distance to " O   ASN A  74 " =    1.424
peak=    3.358 closest distance to " CB  SER A 212 " =    1.188
peak=    3.353 closest distance to " O   HOH Z  88 " =    3.084
peak=    3.351 closest distance to " CB  TYR A 116 " =    0.896
peak=    3.351 closest distance to " O   HOH Z 419 " =    1.625
peak=    3.350 closest distance to " CA  ARG A 102 " =    1.180
peak=    3.348 closest distance to " CA  ALA A 233 " =    0.934
peak=    3.347 closest distance to " CD  PRO A 243 " =    1.696
peak=    3.339 closest distance to " O   HOH Z 375 " =    1.011
peak=    3.335 closest distance to " O   HOH Z 426 " =    1.929
peak=    3.331 closest distance to " CG AARG A 275 " =    1.095
peak=    3.329 closest distance to " O   HOH Z  59 " =    1.465
peak=    3.328 closest distance to " N   ALA A   1 " =    1.091
peak=    3.327 closest distance to " O   HOH Z  10 " =    1.726
peak=    3.326 closest distance to " OG BSER A 134 " =    3.111
peak=    3.325 closest distance to " O   HOH Z 207 " =    2.175
peak=    3.325 closest distance to " CA  PHE A 283 " =    1.241
peak=    3.322 closest distance to " CB  SER A  26 " =    1.670
peak=    3.321 closest distance to " N   ARG A 156 " =    1.271
peak=    3.321 closest distance to " CB  ASN A 110 " =    1.049
peak=    3.319 closest distance to " O   HOH Z 244 " =    1.734
peak=    3.319 closest distance to " CD  LYS A  76 " =    1.812
peak=    3.317 closest distance to " CD  LYS A 166 " =    1.335
peak=    3.317 closest distance to " CB  ASN A 215 " =    1.054
peak=    3.315 closest distance to " CB  GLN A  88 " =    1.260
peak=    3.315 closest distance to " O   HOH Z  59 " =    2.077
peak=    3.305 closest distance to " O   HOH Z  21 " =    1.710
peak=    3.304 closest distance to " CA  ILE A 263 " =    1.120
peak=    3.303 closest distance to " O   HOH Z 180 " =    2.154
peak=    3.302 closest distance to " CA  GLY A 241 " =    3.802
peak=    3.300 closest distance to " O   HOH Z  17 " =    1.778
peak=    3.300 closest distance to " CA  TYR A 116 " =    1.349
peak=    3.299 closest distance to " CB  ARG A 219 " =    0.864
peak=    3.298 closest distance to " NE AARG A 275 " =    1.326
peak=    3.294 closest distance to " CD1AILE A 234 " =    0.932
peak=    3.287 closest distance to " O   HOH Z 368 " =    1.828
peak=    3.282 closest distance to " CB  SER A  99 " =    0.962
peak=    3.281 closest distance to " O   HOH Z 368 " =    4.284
peak=    3.278 closest distance to " O   HOH Z 284 " =    1.383
peak=    3.274 closest distance to " CB  ASP A 140 " =    0.829
peak=    3.267 closest distance to " CB  GLU A  46 " =    1.066
peak=    3.267 closest distance to " CB  ASP A 124 " =    0.892
peak=    3.266 closest distance to " O   HOH Z   3 " =    2.484
peak=    3.263 closest distance to " NE2 GLN A 278 " =    3.347
peak=    3.260 closest distance to " CA  SER A  95 " =    1.030
peak=    3.257 closest distance to " N   SER A 146 " =    1.713
peak=    3.257 closest distance to " CB  HIS A 108 " =    0.810
peak=    3.252 closest distance to " NE1 TRP A 274 " =    0.962
peak=    3.252 closest distance to " N   VAL A 296 " =    1.692
peak=    3.247 closest distance to " O   HOH Z  32 " =    1.876
peak=    3.247 closest distance to " O   HOH Z 345 " =    3.190
peak=    3.246 closest distance to " O   HOH Z  93 " =    2.288
peak=    3.243 closest distance to " CG2BVAL A  41 " =    0.762
peak=    3.242 closest distance to " CB  ALA A  21 " =    1.867
peak=    3.241 closest distance to " N   ASN A 127 " =    1.400
peak=    3.239 closest distance to " NZ  LYS A 119 " =    1.369
peak=    3.236 closest distance to " CB  SER A 273 " =    0.864
peak=    3.234 closest distance to " CA  VAL A 125 " =    1.100
peak=    3.231 closest distance to " O   HOH Z 128 " =    1.957
peak=    3.226 closest distance to " CA  ALA A 158 " =    1.123
peak=    3.225 closest distance to " CB  PHE A 130 " =    0.857
peak=    3.225 closest distance to " O   HOH Z  50 " =    1.516
peak=    3.225 closest distance to " CB  ALA A 160 " =    1.449
peak=    3.225 closest distance to " NE2 GLN A  58 " =    4.030
peak=    3.223 closest distance to " NZ  LYS A 117 " =    1.306
peak=    3.220 closest distance to " CB  MET A  47 " =    1.140
peak=    3.219 closest distance to " CB  ARG A 138 " =    0.830
peak=    3.217 closest distance to " CG  GLU A 277 " =    4.320
peak=    3.215 closest distance to " CD BLYS A 290 " =    1.163
peak=    3.212 closest distance to " N   CYS A 260 " =    0.753
peak=    3.209 closest distance to " O   HOH Z 302 " =    1.547
peak=    3.205 closest distance to " O   HOH Z 336 " =    1.852
peak=    3.201 closest distance to " CA  THR A 264 " =    0.827
peak=    3.200 closest distance to " O   HOH Z 218 " =    1.557
peak=    3.198 closest distance to " OD1BASN A 224 " =    2.252
peak=    3.197 closest distance to " O   HOH Z 298 " =    2.593
peak=    3.195 closest distance to " NH2BARG A 145 " =    1.896
peak=    3.195 closest distance to " O   HOH Z 423 " =    1.891
peak=    3.194 closest distance to " CB  TYR A  30 " =    1.406
peak=    3.187 closest distance to " O   HOH Z 181 " =    2.132
peak=    3.185 closest distance to " CE AMET A  47 " =    1.252
peak=    3.180 closest distance to " OE2 GLU A  53 " =    1.998
peak=    3.180 closest distance to " O   HOH Z 124 " =    1.318
peak=    3.179 closest distance to " O   HOH Z 130 " =    3.536
peak=    3.178 closest distance to " O   HOH Z 166 " =    1.517
peak=    3.175 closest distance to " O   PRO A 198 " =    1.210
peak=    3.171 closest distance to " O  BHOH Z 338 " =    2.377
peak=    3.166 closest distance to " CD1 ILE A 263 " =    1.321
peak=    3.165 closest distance to " O   HOH Z 247 " =    1.184
peak=    3.162 closest distance to " O   HOH Z 409 " =    2.222
peak=    3.162 closest distance to " CA  ARG A 156 " =    0.982
peak=    3.151 closest distance to " CB  LEU A 300 " =    0.925
peak=    3.150 closest distance to " CA  ALA A  84 " =    1.290
peak=    3.146 closest distance to " O   HOH Z  90 " =    2.022
peak=    3.145 closest distance to " O   HOH Z 265 " =    1.988
peak=    3.145 closest distance to " CB  TRP A 179 " =    1.429
peak=    3.138 closest distance to " O   HOH Z 126 " =    1.435
peak=    3.136 closest distance to " CA  LEU A 101 " =    1.596
peak=    3.134 closest distance to " CA  ALA A 291 " =    0.835
peak=    3.133 closest distance to " O   HOH Z 145 " =    2.292
peak=    3.130 closest distance to " CG2 ILE A  20 " =    1.152
peak=    3.128 closest distance to " O   PRO A  90 " =    1.679
peak=    3.121 closest distance to " CB  MET A 188 " =    1.704
peak=    3.120 closest distance to " O   HOH Z  85 " =    2.110
peak=    3.113 closest distance to " O   HOH Z 215 " =    1.403
peak=    3.112 closest distance to " N   ASN A  39 " =    1.197
peak=    3.109 closest distance to " CB  LEU A 143 " =    1.101
peak=    3.106 closest distance to " O   HOH Z 153 " =    3.704
peak=    3.102 closest distance to " CA  ARG A  36 " =    1.042
peak=    3.100 closest distance to " CG BARG A 102 " =    1.826
peak=    3.100 closest distance to " CB  PHE A 204 " =    0.710
peak=    3.096 closest distance to " O   HOH Z 365 " =    1.599
peak=    3.095 closest distance to " CA  GLY A 136 " =    1.065
peak=    3.086 closest distance to " O   HOH Z 434 " =    1.292
peak=    3.081 closest distance to " O   HOH Z 227 " =    2.056
peak=    3.078 closest distance to " N   SER A 210 " =    1.159
peak=    3.070 closest distance to " O   HOH Z 407 " =    2.125
peak=    3.066 closest distance to " CA  ALA A  51 " =    0.971
peak=    3.047 closest distance to " CB  LYS A 290 " =    1.445
peak=    3.038 closest distance to " O   ALA A   1 " =    1.522
peak=    3.023 closest distance to " O   HOH Z 371 " =    3.142

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 207         
Filter by distance & map next to the model:
   mapped sites are within: 0.732 - 5.529
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 207 from: 207
   mapped sites are within: 0.732 - 5.529

peak=   -4.511 closest distance to " CB  PRO A 243 " =    2.591
peak=   -4.403 closest distance to " O   HOH Z 377 " =    1.876
peak=   -4.338 closest distance to " O   PRO A 198 " =    1.213
peak=   -4.212 closest distance to " CD  ARG A  14 " =    3.359
peak=   -4.195 closest distance to " O   HOH Z 351 " =    1.585
peak=   -4.160 closest distance to " O   HOH Z 185 " =    2.108
peak=   -4.159 closest distance to " O   HOH Z 266 " =    4.893
peak=   -4.155 closest distance to " OG BSER A 134 " =    1.316
peak=   -4.115 closest distance to " CD  ARG A 156 " =    2.079
peak=   -4.114 closest distance to " O   VAL A  67 " =    2.588
peak=   -4.084 closest distance to " CB  ALA A 248 " =    2.079
peak=   -4.078 closest distance to " O   HOH Z 231 " =    2.037
peak=   -4.054 closest distance to " O   HOH Z 198 " =    1.743
peak=   -4.028 closest distance to " CD1 LEU A 255 " =    2.881
peak=   -3.959 closest distance to " CE2 PHE A 218 " =    2.394
peak=   -3.949 closest distance to " CG  GLN A  58 " =    1.091
peak=   -3.940 closest distance to " CA  GLY A  98 " =    1.684
peak=   -3.934 closest distance to " C   HIS A 108 " =    1.171
peak=   -3.931 closest distance to " CB  ALA A  43 " =    2.357
peak=   -3.930 closest distance to " O   HOH Z  65 " =    1.167
peak=   -3.905 closest distance to " N   THR A 157 " =    1.479
peak=   -3.875 closest distance to " O   HOH Z 298 " =    2.524
peak=   -3.846 closest distance to " CZ2 TRP A 274 " =    0.937
peak=   -3.836 closest distance to " N   GLN A 122 " =    1.360
peak=   -3.831 closest distance to " O   HOH Z 407 " =    3.000
peak=   -3.826 closest distance to " OD2 ASP A 191 " =    1.395
peak=   -3.825 closest distance to " CD2 TYR A 293 " =    1.867
peak=   -3.825 closest distance to " CG1 VAL A 112 " =    3.063
peak=   -3.822 closest distance to " O   HOH Z 290 " =    1.074
peak=   -3.814 closest distance to " O   HOH Z  52 " =    1.227
peak=   -3.803 closest distance to " CB  PHE A 192 " =    1.981
peak=   -3.769 closest distance to " O   SER A 135 " =    1.441
peak=   -3.768 closest distance to " CB  ALA A 291 " =    2.151
peak=   -3.749 closest distance to " O   HOH Z 131 " =    4.015
peak=   -3.732 closest distance to " O   HOH Z 389 " =    2.009
peak=   -3.724 closest distance to " O   HOH Z 372 " =    2.497
peak=   -3.710 closest distance to " O   SER A  22 " =    2.581
peak=   -3.691 closest distance to " O   PRO A 243 " =    2.463
peak=   -3.671 closest distance to " CZ3 TRP A 179 " =    1.308
peak=   -3.665 closest distance to " ND2 ASN A  45 " =    1.944
peak=   -3.657 closest distance to " O   HOH Z 286 " =    1.735
peak=   -3.656 closest distance to " CB  TYR A  15 " =    2.153
peak=   -3.650 closest distance to " O   HOH Z  24 " =    1.108
peak=   -3.639 closest distance to " CG  PHE A 283 " =    2.617
peak=   -3.630 closest distance to " CE2 TYR A  30 " =    2.655
peak=   -3.626 closest distance to " O   ARG A 145 " =    1.385
peak=   -3.620 closest distance to " CZ  PHE A  59 " =    1.430
peak=   -3.615 closest distance to " CG  GLN A 223 " =    1.847
peak=   -3.611 closest distance to " OD1 ASP A 191 " =    1.907
peak=   -3.608 closest distance to " O   HOH Z 211 " =    1.532
peak=   -3.599 closest distance to " O   HOH Z 313 " =    1.766
peak=   -3.594 closest distance to " O   HOH Z  60 " =    1.739
peak=   -3.592 closest distance to " CA  GLY A 133 " =    1.961
peak=   -3.578 closest distance to " N   GLN A  58 " =    1.692
peak=   -3.565 closest distance to " CD1 LEU A 101 " =    2.196
peak=   -3.559 closest distance to " ND2 ASN A 249 " =    2.365
peak=   -3.543 closest distance to " CB  GLN A  55 " =    1.262
peak=   -3.534 closest distance to " CG2 THR A  18 " =    2.777
peak=   -3.531 closest distance to " CZ  TYR A 169 " =    1.774
peak=   -3.527 closest distance to " O   VAL A 189 " =    2.465
peak=   -3.510 closest distance to " O   HOH Z  90 " =    2.595
peak=   -3.498 closest distance to " ND2 ASN A  45 " =    1.117
peak=   -3.495 closest distance to " CB  CYS A 254 " =    2.242
peak=   -3.494 closest distance to " O   TYR A 247 " =    2.856
peak=   -3.485 closest distance to " O   ALA A  10 " =    1.680
peak=   -3.483 closest distance to " CE3 TRP A 123 " =    1.454
peak=   -3.480 closest distance to " O   HOH Z 384 " =    2.967
peak=   -3.477 closest distance to " O   HOH Z  60 " =    2.441
peak=   -3.475 closest distance to " CG  ASP A 231 " =    0.763
peak=   -3.471 closest distance to " N   ALA A  43 " =    2.534
peak=   -3.471 closest distance to " O   SER A  95 " =    1.435
peak=   -3.469 closest distance to " CA  GLY A 241 " =    2.200
peak=   -3.468 closest distance to " O   ALA A 161 " =    1.604
peak=   -3.467 closest distance to " CB  ASN A  39 " =    2.316
peak=   -3.467 closest distance to " CB  ASP A 132 " =    2.377
peak=   -3.464 closest distance to " C   ALA A 158 " =    1.701
peak=   -3.461 closest distance to " OE1 GLN A  88 " =    1.134
peak=   -3.455 closest distance to " CE BMET A  47 " =    1.245
peak=   -3.445 closest distance to " O   HOH Z 385 " =    1.876
peak=   -3.445 closest distance to " O   PHE A 218 " =    1.399
peak=   -3.442 closest distance to " OD2 ASP A 171 " =    2.038
peak=   -3.442 closest distance to " O   PRO A 163 " =    1.878
peak=   -3.439 closest distance to " O   HOH Z 250 " =    1.325
peak=   -3.438 closest distance to " CE  MET A 105 " =    2.459
peak=   -3.435 closest distance to " CE3 TRP A 274 " =    2.363
peak=   -3.431 closest distance to " O   PRO A 198 " =    1.303
peak=   -3.430 closest distance to " O   HOH Z 140 " =    1.417
peak=   -3.428 closest distance to " OG  SER A  87 " =    1.331
peak=   -3.420 closest distance to " O   HOH Z 191 " =    5.529
peak=   -3.420 closest distance to " O   HOH Z 298 " =    1.109
peak=   -3.418 closest distance to " O   HOH Z 317 " =    1.472
peak=   -3.417 closest distance to " CG  MET A 105 " =    0.918
peak=   -3.414 closest distance to " CA  GLY A  57 " =    2.108
peak=   -3.414 closest distance to " O   HOH Z  11 " =    1.792
peak=   -3.406 closest distance to " O   TYR A 186 " =    1.509
peak=   -3.405 closest distance to " CB  ASP A  27 " =    2.357
peak=   -3.403 closest distance to " O   HOH Z 111 " =    2.195
peak=   -3.403 closest distance to " NH1AARG A 275 " =    1.923
peak=   -3.402 closest distance to " OD1 ASN A 187 " =    1.653
peak=   -3.400 closest distance to " O   HOH Z 166 " =    1.266
peak=   -3.398 closest distance to " O   VAL A  67 " =    2.991
peak=   -3.396 closest distance to " ND2BASN A 224 " =    1.673
peak=   -3.393 closest distance to " O   HOH Z 102 " =    1.519
peak=   -3.391 closest distance to " O   HOH Z 134 " =    3.793
peak=   -3.391 closest distance to " OD1 ASN A 148 " =    1.537
peak=   -3.388 closest distance to " ND2 ASN A  60 " =    4.109
peak=   -3.385 closest distance to " ND2 ASN A 187 " =    1.515
peak=   -3.383 closest distance to " ND2 ASN A 252 " =    1.848
peak=   -3.382 closest distance to " O   HOH Z 348 " =    2.227
peak=   -3.379 closest distance to " CG2 ILE A  49 " =    2.737
peak=   -3.378 closest distance to " O   HOH Z 196 " =    1.842
peak=   -3.377 closest distance to " CD2 PHE A  61 " =    1.962
peak=   -3.377 closest distance to " CB  PRO A 163 " =    2.399
peak=   -3.375 closest distance to " CA  GLY A 203 " =    2.278
peak=   -3.372 closest distance to " O   HOH Z  28 " =    1.756
peak=   -3.369 closest distance to " N   ASN A 127 " =    1.565
peak=   -3.367 closest distance to " O   HOH Z 377 " =    1.384
peak=   -3.366 closest distance to " OD1 ASP A 171 " =    1.587
peak=   -3.363 closest distance to " NH2 ARG A  79 " =    2.065
peak=   -3.352 closest distance to " CG2 THR A 178 " =    2.159
peak=   -3.349 closest distance to " OE1 GLN A 183 " =    1.526
peak=   -3.348 closest distance to " O   ILE A  49 " =    1.678
peak=   -3.344 closest distance to " CG1 VAL A 230 " =    2.014
peak=   -3.338 closest distance to " O   ALA A 180 " =    1.185
peak=   -3.338 closest distance to " N   GLN A  58 " =    1.315
peak=   -3.337 closest distance to " OG  SER A  97 " =    2.124
peak=   -3.319 closest distance to " O   HOH Z 152 " =    4.939
peak=   -3.316 closest distance to " O   ASP A 162 " =    2.126
peak=   -3.314 closest distance to " O   TRP A  70 " =    1.407
peak=   -3.311 closest distance to " O   HOH Z   9 " =    1.661
peak=   -3.311 closest distance to " CG  GLN A  88 " =    0.743
peak=   -3.310 closest distance to " NE2 GLN A 278 " =    1.673
peak=   -3.307 closest distance to " O   ALA A   1 " =    1.632
peak=   -3.306 closest distance to " CG  ASN A  39 " =    1.654
peak=   -3.301 closest distance to " O   HOH Z  63 " =    2.368
peak=   -3.301 closest distance to " CD2 PHE A 225 " =    1.149
peak=   -3.298 closest distance to " O   HOH Z 415 " =    1.594
peak=   -3.297 closest distance to " OG  SER A 245 " =    1.346
peak=   -3.288 closest distance to " OD1 ASP A 200 " =    1.431
peak=   -3.286 closest distance to " O   HOH Z  39 " =    1.250
peak=   -3.282 closest distance to " O   HOH Z 288 " =    1.356
peak=   -3.281 closest distance to " OXT GLY A 302 " =    3.089
peak=   -3.277 closest distance to " ND2 ASN A 285 " =    2.049
peak=   -3.269 closest distance to " CG  LEU A  83 " =    2.027
peak=   -3.266 closest distance to " OG BSER A 134 " =    1.712
peak=   -3.261 closest distance to " N   MET A 188 " =    1.908
peak=   -3.258 closest distance to " CD  GLU A 277 " =    1.209
peak=   -3.257 closest distance to " O   HOH Z 292 " =    1.558
peak=   -3.256 closest distance to " OG  SER A 206 " =    1.812
peak=   -3.250 closest distance to " O   HOH Z 359 " =    3.248
peak=   -3.240 closest distance to " CB  ALA A 248 " =    2.297
peak=   -3.238 closest distance to " O   HOH Z 165 " =    2.262
peak=   -3.237 closest distance to " O   HOH Z  38 " =    1.963
peak=   -3.233 closest distance to " CB  TRP A  85 " =    2.328
peak=   -3.230 closest distance to " O   HOH Z 166 " =    1.839
peak=   -3.230 closest distance to " CG1 VAL A 197 " =    2.201
peak=   -3.229 closest distance to " C   ALA A 114 " =    2.241
peak=   -3.225 closest distance to " O   HOH Z 263 " =    3.085
peak=   -3.224 closest distance to " O   GLN A 240 " =    1.923
peak=   -3.221 closest distance to " O   HOH Z   1 " =    1.450
peak=   -3.221 closest distance to " CG2 ILE A 263 " =    2.345
peak=   -3.220 closest distance to " O   HOH Z  37 " =    1.722
peak=   -3.220 closest distance to " O   HOH Z  43 " =    1.746
peak=   -3.220 closest distance to " O   HOH Z 432 " =    3.653
peak=   -3.218 closest distance to " O   HOH Z 389 " =    1.472
peak=   -3.216 closest distance to " CB  ALA A 131 " =    1.995
peak=   -3.216 closest distance to " CB  ALA A 114 " =    2.542
peak=   -3.213 closest distance to " CD  LYS A 289 " =    2.370
peak=   -3.212 closest distance to " O   HOH Z 213 " =    1.477
peak=   -3.209 closest distance to " CE  LYS A  76 " =    2.833
peak=   -3.207 closest distance to " CE1 PHE A  59 " =    2.045
peak=   -3.205 closest distance to " CB  PRO A  54 " =    2.389
peak=   -3.204 closest distance to " NE  ARG A  36 " =    1.912
peak=   -3.202 closest distance to " CD1 TRP A 179 " =    1.078
peak=   -3.200 closest distance to " CG1 VAL A 268 " =    2.387
peak=   -3.197 closest distance to " O   HOH Z 174 " =    2.679
peak=   -3.196 closest distance to " CD2 PHE A  61 " =    2.345
peak=   -3.184 closest distance to " O   HOH Z 435 " =    2.884
peak=   -3.178 closest distance to " CB  ALA A 291 " =    2.037
peak=   -3.169 closest distance to " O   GLU A 152 " =    1.443
peak=   -3.168 closest distance to " CD1 LEU A   5 " =    2.433
peak=   -3.164 closest distance to " NE2 GLN A 194 " =    1.752
peak=   -3.163 closest distance to " OE2 GLU A 152 " =    1.112
peak=   -3.162 closest distance to " O   HOH Z 282 " =    4.789
peak=   -3.159 closest distance to " O   HOH Z 369 " =    2.261
peak=   -3.151 closest distance to " O   HOH Z 281 " =    2.788
peak=   -3.145 closest distance to " O   HOH Z 253 " =    3.821
peak=   -3.141 closest distance to " O   HOH Z 352 " =    2.055
peak=   -3.140 closest distance to " CG  ARG A 269 " =    2.421
peak=   -3.135 closest distance to " CB  CYS A 201 " =    2.374
peak=   -3.128 closest distance to " OE1 GLN A 223 " =    1.516
peak=   -3.125 closest distance to " NH2 ARG A 219 " =    1.659
peak=   -3.125 closest distance to " O   HOH Z 147 " =    1.244
peak=   -3.120 closest distance to " O   ASN A 249 " =    1.619
peak=   -3.106 closest distance to " OG  SER A  87 " =    1.729
peak=   -3.097 closest distance to " O   HOH Z 137 " =    1.371
peak=   -3.090 closest distance to " O   HOH Z 414 " =    2.024
peak=   -3.075 closest distance to " OG1 THR A  82 " =    1.887
peak=   -3.069 closest distance to " O   HOH Z 410 " =    2.309
peak=   -3.068 closest distance to " C   LEU A 222 " =    0.732
peak=   -3.067 closest distance to " O   GLY A  80 " =    2.489
peak=   -3.066 closest distance to " CG  LEU A 167 " =    0.963
peak=   -3.059 closest distance to " CB  SER A 210 " =    1.124
peak=   -3.056 closest distance to " CB  PRO A 213 " =    2.137
peak=   -3.052 closest distance to " O   HOH Z 359 " =    1.615
peak=   -3.021 closest distance to " CB  ASP A 132 " =    2.319
peak=   -3.006 closest distance to " O   HOH Z 364 " =    1.843

================= 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    :  0.3900 0.3862   6.199341e+00   6.183822e+00
   1_bss:  0.3751 0.3728   6.184454e+00   6.164367e+00
   1_xyz:  0.2917 0.3247   5.972456e+00   6.036395e+00
   1_adp:  0.2652 0.3384   5.922966e+00   6.060775e+00
   1_occ:  0.2648 0.3389   5.922927e+00   6.061269e+00
   2_bss:  0.2640 0.3342   5.920516e+00   6.056704e+00
   2_xyz:  0.1973 0.2555   5.648324e+00   5.826168e+00
   2_adp:  0.1825 0.2366   5.576493e+00   5.767111e+00
   2_occ:  0.1822 0.2363   5.575090e+00   5.765803e+00
   3_bss:  0.1815 0.2351   5.570043e+00   5.758985e+00
   3_xyz:  0.1413 0.1910   5.345529e+00   5.567110e+00
   3_adp:  0.1276 0.1806   5.267526e+00   5.507842e+00
   3_occ:  0.1275 0.1804   5.267109e+00   5.507241e+00
   4_bss:  0.1276 0.1793   5.262172e+00   5.501224e+00
   4_xyz:  0.1165 0.1685   5.187821e+00   5.438550e+00
   4_adp:  0.1145 0.1620   5.163059e+00   5.404698e+00
   4_occ:  0.1144 0.1618   5.162336e+00   5.403659e+00
   5_bss:  0.1143 0.1617   5.161856e+00   5.403098e+00
   5_xyz:  0.1143 0.1591   5.155445e+00   5.388789e+00
   5_adp:  0.1134 0.1595   5.154799e+00   5.392708e+00
   5_occ:  0.1134 0.1595   5.154388e+00   5.392078e+00
   5_bss:  0.1133 0.1595   5.154300e+00   5.391946e+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:  0.346  40.697  -3.066   3.567  -1.102   0.000  -0.000  -0.000
   1_xyz:  0.346  40.697  -3.066   3.567  -1.102   0.000  -0.000  -0.000
   1_adp:  0.346  40.697  -3.066   3.567  -1.102   0.000  -0.000  -0.000
   1_occ:  0.346  40.697  -3.066   3.567  -1.102   0.000  -0.000  -0.000
   2_bss:  0.341  53.501  -2.356   0.383  -0.844   0.000  -0.000  -0.000
   2_xyz:  0.341  53.501  -2.356   0.383  -0.844   0.000  -0.000  -0.000
   2_adp:  0.341  53.501  -2.356   0.383  -0.844   0.000  -0.000  -0.000
   2_occ:  0.341  53.501  -2.356   0.383  -0.844   0.000  -0.000  -0.000
   3_bss:  0.335  53.501  -2.402  -1.415  -0.772  -0.000  -0.000  -0.000
   3_xyz:  0.335  53.501  -2.402  -1.415  -0.772  -0.000  -0.000  -0.000
   3_adp:  0.335  53.501  -2.402  -1.415  -0.772  -0.000  -0.000  -0.000
   3_occ:  0.335  53.501  -2.402  -1.415  -0.772  -0.000  -0.000  -0.000
   4_bss:  0.321  54.026  -2.552  -2.164  -0.939  -0.000  -0.000  -0.000
   4_xyz:  0.321  54.026  -2.552  -2.164  -0.939  -0.000  -0.000  -0.000
   4_adp:  0.321  54.026  -2.552  -2.164  -0.939  -0.000  -0.000  -0.000
   4_occ:  0.321  54.026  -2.552  -2.164  -0.939  -0.000  -0.000  -0.000
   5_bss:  0.322  54.026  -2.497  -2.332  -0.850  -0.000  -0.000  -0.000
   5_xyz:  0.322  54.026  -2.497  -2.332  -0.850  -0.000  -0.000  -0.000
   5_adp:  0.322  54.026  -2.497  -2.332  -0.850  -0.000  -0.000  -0.000
   5_occ:  0.322  54.026  -2.497  -2.332  -0.850  -0.000  -0.000  -0.000
   5_bss:  0.318  50.169  -2.396  -2.327  -0.743  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  44.067 0.5956  0.7843    47506.744
   1_bss:  43.128 0.6051  0.7912    44340.141
   1_xyz:  34.195 0.7115  0.9042    29582.596
   1_adp:  35.669 0.6935  0.8895    31877.011
   1_occ:  35.762 0.6925  0.8879    31986.308
   2_bss:  35.163 0.6994  0.8757    31225.675
   2_xyz:  25.362 0.8071  0.9765    16693.157
   2_adp:  23.068 0.8315  0.9916    14419.060
   2_occ:  23.016 0.8320  0.9914    14353.799
   3_bss:  22.733 0.8347  0.9733    14049.325
   3_xyz:  18.109 0.8791  0.9959     9251.143
   3_adp:  16.769 0.8914  0.9898     8244.683
   3_occ:  16.755 0.8916  0.9898     8231.588
   4_bss:  16.606 0.8927  0.9782     8081.488
   4_xyz:  15.157 0.9052  0.9860     7035.740
   4_adp:  14.389 0.9117  0.9851     6628.267
   4_occ:  14.371 0.9119  0.9851     6608.383
   5_bss:  14.358 0.9120  0.9850     6602.928
   5_xyz:  14.071 0.9145  0.9842     6391.295
   5_adp:  14.088 0.9144  0.9796     6432.764
   5_occ:  14.077 0.9145  0.9796     6421.706
   5_bss:  14.078 0.9145  0.9818     6419.634
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.109   1.7236e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.109   1.7236e-01
   1_xyz:   1.310  0.010  0.087 15.281  0.006  4.104   9.5646e-02
   1_adp:   1.310  0.010  0.087 15.281  0.006  4.104   9.5646e-02
   1_occ:   1.310  0.010  0.087 15.281  0.006  4.104   9.5646e-02
   2_bss:   1.310  0.010  0.087 15.281  0.006  4.104   9.5646e-02
   2_xyz:   1.194  0.009  0.085 14.864  0.004  4.107   8.0490e-02
   2_adp:   1.194  0.009  0.085 14.864  0.004  4.107   8.0490e-02
   2_occ:   1.194  0.009  0.085 14.864  0.004  4.107   8.0490e-02
   3_bss:   1.194  0.009  0.085 14.864  0.004  4.107   8.0490e-02
   3_xyz:   1.026  0.007  0.073 14.710  0.004  4.110   6.4483e-02
   3_adp:   1.026  0.007  0.073 14.710  0.004  4.110   6.4483e-02
   3_occ:   1.026  0.007  0.073 14.710  0.004  4.110   6.4483e-02
   4_bss:   1.026  0.007  0.073 14.710  0.004  4.110   6.4483e-02
   4_xyz:   0.994  0.006  0.073 14.511  0.004  4.114   5.8192e-02
   4_adp:   0.994  0.006  0.073 14.511  0.004  4.114   5.8192e-02
   4_occ:   0.994  0.006  0.073 14.511  0.004  4.114   5.8192e-02
   5_bss:   0.994  0.006  0.073 14.511  0.004  4.114   5.8192e-02
   5_xyz:   0.876  0.005  0.067 14.226  0.003  4.109   4.7744e-02
   5_adp:   0.876  0.005  0.067 14.226  0.003  4.109   4.7744e-02
   5_occ:   0.876  0.005  0.067 14.226  0.003  4.109   4.7744e-02
   5_bss:   0.876  0.005  0.067 14.226  0.003  4.109   4.7744e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.741   2.3945e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.741   2.3945e-01
   1_xyz:   8.165  0.053  0.312 81.526  0.046  2.078   8.9520e-02
   1_adp:   8.165  0.053  0.312 81.526  0.046  2.078   8.9520e-02
   1_occ:   8.165  0.053  0.312 81.526  0.046  2.078   8.9520e-02
   2_bss:   8.165  0.053  0.312 81.526  0.046  2.078   8.9520e-02
   2_xyz:   6.872  0.066  0.280 84.119  0.036  2.138   1.5335e-01
   2_adp:   6.872  0.066  0.280 84.119  0.036  2.138   1.5335e-01
   2_occ:   6.872  0.066  0.280 84.119  0.036  2.138   1.5335e-01
   3_bss:   6.872  0.066  0.280 84.119  0.036  2.138   1.5335e-01
   3_xyz:   7.096  0.052  0.227 83.499  0.028  2.304   1.2689e-01
   3_adp:   7.096  0.052  0.227 83.499  0.028  2.304   1.2689e-01
   3_occ:   7.096  0.052  0.227 83.499  0.028  2.304   1.2689e-01
   4_bss:   7.096  0.052  0.227 83.499  0.028  2.304   1.2689e-01
   4_xyz:   6.860  0.033  0.242 83.543  0.030  2.304   4.8581e-02
   4_adp:   6.860  0.033  0.242 83.543  0.030  2.304   4.8581e-02
   4_occ:   6.860  0.033  0.242 83.543  0.030  2.304   4.8581e-02
   5_bss:   6.860  0.033  0.242 83.543  0.030  2.304   4.8581e-02
   5_xyz:   6.517  0.042  0.209 84.084  0.031  2.364   3.0950e-02
   5_adp:   6.517  0.042  0.209 84.084  0.031  2.364   3.0950e-02
   5_occ:   6.517  0.042  0.209 84.084  0.031  2.364   3.0950e-02
   5_bss:   6.517  0.042  0.209 84.084  0.031  2.364   3.0950e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_bss:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_xyz:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_adp:  97.52   0.00  17.69  70.03   0.00  14.14  97.52   1.69  37.02
   1_occ:  97.52   0.00  17.69  70.03   0.00  14.14  97.52   1.69  37.02
   2_bss:  97.52   0.00  17.69  70.03   0.00  14.14  97.52   1.69  37.02
   2_xyz:  97.52   0.00  17.69  70.03   0.00  14.14  97.52   1.69  37.02
   2_adp:  96.41   0.00  17.40  73.20   0.00  13.65  96.41   5.18  37.85
   2_occ:  96.41   0.00  17.40  73.20   0.00  13.65  96.41   5.18  37.85
   3_bss:  96.41   0.00  17.40  73.20   0.00  13.65  96.41   5.18  37.85
   3_xyz:  96.41   0.00  17.40  73.20   0.00  13.65  96.41   5.18  37.85
   3_adp: 102.85   0.00  18.05  90.79   0.00  13.22 102.85   6.24  44.35
   3_occ: 102.85   0.00  18.05  90.79   0.00  13.22 102.85   6.24  44.35
   4_bss: 102.85   0.00  18.05  90.79   0.00  13.22 102.85   6.24  44.35
   4_xyz: 102.85   0.00  18.05  90.79   0.00  13.22 102.85   6.24  44.35
   4_adp: 100.48   0.00  17.48  90.48   0.00  12.90 100.48   6.18  42.47
   4_occ: 100.48   0.00  17.48  90.48   0.00  12.90 100.48   6.18  42.47
   5_bss: 100.48   0.00  17.48  90.48   0.00  12.90 100.48   6.18  42.47
   5_xyz: 100.48   0.00  17.48  90.48   0.00  12.90 100.48   6.18  42.47
   5_adp:  98.44   0.21  17.18  91.94   0.21  12.73  98.44   5.79  41.39
   5_occ:  98.44   0.21  17.18  91.94   0.21  12.73  98.44   5.79  41.39
   5_bss:  98.44   0.21  17.17  91.94   0.21  12.73  98.44   5.78  41.38
------------------------------------------------------------------------
 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:    1.603    0.015    0.289
   1_adp:    1.603    0.015    0.289
   1_occ:    1.603    0.015    0.289
   2_bss:    1.603    0.015    0.289
   2_xyz:    1.308    0.005    0.481
   2_adp:    1.308    0.005    0.481
   2_occ:    1.308    0.005    0.481
   3_bss:    1.308    0.005    0.481
   3_xyz:    1.231    0.034    0.580
   3_adp:    1.231    0.034    0.580
   3_occ:    1.231    0.034    0.580
   4_bss:    1.231    0.034    0.580
   4_xyz:    1.279    0.040    0.606
   4_adp:    1.279    0.040    0.606
   4_occ:    1.279    0.040    0.606
   5_bss:    1.279    0.040    0.606
   5_xyz:    1.387    0.033    0.616
   5_adp:    1.387    0.033    0.616
   5_occ:    1.387    0.033    0.616
   5_bss:    1.387    0.033    0.616
------------------------------------------------------------------------

CPU time actual refinement: 330.55


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_501/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/noshake/run_501/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_501/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_501/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_501/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 330.39 
  Macro-tasks:
    bulk solvent and scale       = 39.32  
    individual site refinement   = 134.74 
    weights calculation          = 29.65  
    collect and process          = 6.65   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 210.47 
  Micro-tasks:
    mask                            = 1.76   
    f_calc                          = 104.81 
    alpha_beta                      = 8.29   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 112.86 
    fmodel                         = 6.68   
    r_factors                      = 0.15   
    phase_errors                   = 10.88  
    foms                           = 0.27   
    TOTAL for micro-tasks          = 246.86 
NUMBER OF MASK CALCS=  4
Time per interpreted Python bytecode instruction: 4.712 micro seconds
Total CPU time: 5.73 minutes
from_scatterers_fft:    638 calls, 104.53 s
gradients_fft:          583 calls,  99.63 s

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

# Date 2008-01-16 Time 04:59:16 PST -0800 (1200488356.58 s)
Start R-work = 0.3900, R-free = 0.3862 (no bulk solvent and anisotropic scale)
Final R-work = 0.1366, R-free = 0.1784 (no bulk solvent and anisotropic scale)

Start R-work = 0.3751, R-free = 0.3728
Final R-work = 0.1133, R-free = 0.1595