# Date 2008-01-16 Time 05:35:48 PST -0800 (1200490548.33 s)
#phil __OFF__

Command line arguments: "../797.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 8713
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 797

-------------------------------------------------------------------------------
  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: (70.6012, 47.1647, 86.39, 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: (70.6012, 47.1647, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0485 2.00101
Completeness in resolution range: 0.977788
Completeness with d_max=infinity: 0.974674

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0485
                             d_min =   2.0010

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 47.1647, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0485 2.00101
Completeness in resolution range: 0.977788
Completeness with d_max=infinity: 0.974674

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0489 -  4.2811 [2101/2125]  1892   209   9.9%
  bin  2:  4.2811 -  3.4110 [2029/2048]  1826   203  10.0%
  bin  3:  3.4110 -  2.9837 [1993/2012]  1790   203  10.2%
  bin  4:  2.9837 -  2.7126 [1968/1998]  1774   194   9.9%
  bin  5:  2.7126 -  2.5191 [1962/1981]  1766   196  10.0%
  bin  6:  2.5191 -  2.3712 [1952/1977]  1756   196  10.0%
  bin  7:  2.3712 -  2.2529 [1969/1997]  1772   197  10.0%
  bin  8:  2.2529 -  2.1551 [1929/1965]  1737   192  10.0%
  bin  9:  2.1551 -  2.0724 [1914/1956]  1725   189   9.9%
  bin 10:  2.0724 -  2.0010 [1772/1975]  1592   180  10.2%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_797/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:
        1.81 -     2.42: 7
        2.42 -     3.04: 2197
        3.04 -     3.66: 4599
        3.66 -     4.28: 9008
        4.28 -     4.90: 12310
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 207 " - " O   HOH Z 341 "  2.063 3.040 -x+1/2,-y+1,z+1/2
  " CZ BARG A 275 " - " O  BHOH Z 338 "  2.218 3.270
  " NH1BARG A 275 " - " O  BHOH Z 338 "  2.341 3.120
  " NH2BARG A 275 " - " O   HOH Z 335 "  2.406 3.120
  ... (remaining 28116 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_797/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_797/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 = 70.60125 47.16465 86.39 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: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2109   r_free= 0.2030   ksol= 0.00   Bsol= 0.00   scale= 1.005    |
|                                                                             |
| 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:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.643054                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0489 -  4.7746 0.99   1372  153 0.2454 0.2403      6.2311      6.1701|
|  2:  4.7746 -  3.8100 0.99   1314  145 0.1594 0.1512      5.9978      5.9552|
|  3:  3.8100 -  3.3343 0.99   1287  144 0.1666 0.1676      5.8726      5.9468|
|  4:  3.3343 -  3.0322 0.99   1278  143 0.1915 0.1737      5.8197      5.7542|
|  5:  3.0322 -  2.8164 0.99   1270  140 0.1997 0.1670      5.6619      5.5694|
|  6:  2.8164 -  2.6513 0.99   1276  140 0.2063 0.2076      5.6132      5.6094|
|  7:  2.6513 -  2.5191 0.99   1251  140 0.2146 0.1917      5.5941      5.5168|
|  8:  2.5191 -  2.4099 0.98   1264  140 0.2189 0.2038      5.5601      5.5433|
|  9:  2.4099 -  2.3175 0.98   1257  138 0.2172 0.2159      5.4954      5.5258|
| 10:  2.3175 -  2.2378 0.99   1235  138 0.2249 0.2280      5.5081      5.4294|
| 11:  2.2378 -  2.1680 0.98   1248  142 0.2181 0.2072      5.4383      5.4312|
| 12:  2.1680 -  2.1062 0.97   1242  134 0.2316 0.2169      5.4365      5.4552|
| 13:  2.1062 -  2.0509 1.00   1233  141 0.2311 0.2321      5.3491      5.2965|
| 14:  2.0509 -  2.0010 0.86   1103  121 0.2286 0.2002      5.2921      5.1307|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0489 -  4.7746  1372   153  0.82  23.03   0.88     0.83      33321.99|
|  2:  4.7746 -  3.8100  1314   145  0.90  15.32   1.00     0.94      22483.86|
|  3:  3.8100 -  3.3343  1287   144  0.92  13.95   1.02     1.00      15594.31|
|  4:  3.3343 -  3.0322  1278   143  0.91  15.42   1.02     1.00      12673.04|
|  5:  3.0322 -  2.8164  1270   140  0.88  18.08   1.03     1.00      10665.27|
|  6:  2.8164 -  2.6513  1276   140  0.88  18.21   1.04     1.00       9301.91|
|  7:  2.6513 -  2.5191  1251   140  0.88  18.70   1.05     1.02       8515.75|
|  8:  2.5191 -  2.4099  1264   140  0.88  19.07   1.06     1.03       8211.65|
|  9:  2.4099 -  2.3175  1257   138  0.87  19.60   1.08     1.04       7736.37|
| 10:  2.3175 -  2.2378  1235   138  0.87  20.12   1.10     1.05       7339.70|
| 11:  2.2378 -  2.1680  1248   142  0.87  20.03   1.11     1.07       6875.24|
| 12:  2.1680 -  2.1062  1242   134  0.88  19.05   1.10     1.10       6247.91|
| 13:  2.1062 -  2.0509  1233   141  0.88  18.98   1.11     1.11       5190.16|
| 14:  2.0509 -  2.0010  1103   121  0.89  18.06   1.10     1.10       3809.73|
|alpha:            min =        0.83 max =            1.11 mean =         1.02|
|beta:             min =     3809.73 max =        33321.99 mean =     11554.47|
|figures of merit: min =        0.00 max =            1.00 mean =         0.88|
|phase err.(work): min =        0.00 max =           89.98 mean =        18.41|
|phase err.(test): min =        0.00 max =           89.61 mean =        18.17|
|-----------------------------------------------------------------------------|

============================== 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 = 2.159233              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.013   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.318971              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.693   (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 |  1.806 -  2.115:        2 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.115 -  2.424:        5 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.424 -  2.734:      183 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.734 -  3.043:     2014 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.043 -  3.353:     1819 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.353 -  3.662:     2780 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.662 -  3.972:     4650 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.972 -  4.281:     4358 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.281 -  4.591:     5594 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.591 -  4.900:     6716 |
|-----------------------------------------------------------------------------|
|-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 |        0.160 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.114    4.900  1.806 |       0.132 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.044)------------------------------------------|
|    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: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2109   r_free= 0.2030   ksol= 0.00   Bsol= 0.00   scale= 1.005    |
|                                                                             |
| 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:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.643054                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1928   r_free= 0.1840   ksol= 0.32   Bsol= 53.18   scale= 0.982   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.67,-1.60,-1.71,-0.00,-0.00,-0.00); trace/3= -1.99                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.599042                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.018431              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.207   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.170918              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.644   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1928      final r-factor (work) = 0.1321          |
| start r-factor (free) = 0.1840      final r-factor (free) = 0.1494          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.8958 = 2.02 * 0.50 * 5.6833 + 1.00 * 0.1601                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.4270 = 2.02 * 0.50 * 5.3174 + 1.00 * 0.0606                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1321      final r-factor (work) = 0.1239          |
| start r-factor (free) = 0.1494      final r-factor (free) = 0.1484          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.9159 = 0.17 * 1.00 * 5.3174 + 1.00 * 0.0070                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0019 = 0.17 * 1.00 * 5.1749 + 1.00 * 0.1174                               |
|-----------------------------------------------------------------------------|
| number of iterations = 5       |    number of function evaluations = 10     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.044)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    81.49   16.19    None  None   None       |
|    all(noH): 2823   0      0.00    81.49   16.19    None  None   None       |
|    Sol.    : 438    0      5.62    62.49   36.88    None  None   None       |
|    Mac.    : 2385   0      0.00    81.49   12.39    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.150:  427   |   5:    40.747 -  48.897:   95        |
|      1:     8.150 -  16.299: 1617   |   6:    48.897 -  57.046:   76        |
|      2:    16.299 -  24.448:  316   |   7:    57.046 -  65.196:   21        |
|      3:    24.448 -  32.598:  145   |   8:    65.196 -  73.345:    0        |
|      4:    32.598 -  40.747:  125   |   9:    73.345 -  81.494:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1239 r_free = 0.1484             target_work(ml) = 5.175         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1234 r_free = 0.1478             target_work(ml) = 5.172         |
| occupancies: max = 1.00  min = 0.22   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1234   r_free= 0.1478   ksol= 0.32   Bsol= 53.18   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.67,-1.60,-1.71,-0.00,-0.00,-0.00); trace/3= -1.99                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.171637                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1236   r_free= 0.1474   ksol= 0.33   Bsol= 53.70   scale= 0.986   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.97,-2.37,-1.68,-0.00,-0.00,-0.00); trace/3= -2.34                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.172700                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.229599              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 129.605  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.637582              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.388   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1236      final r-factor (work) = 0.1184          |
| start r-factor (free) = 0.1474      final r-factor (free) = 0.1479          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.2435 = 1.23 * 0.50 * 5.1772 + 1.00 * 0.0606                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.2206 = 1.23 * 0.50 * 5.1481 + 1.00 * 0.0556                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1184      final r-factor (work) = 0.1127          |
| start r-factor (free) = 0.1479      final r-factor (free) = 0.1501          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.3431 = 0.64 * 1.00 * 5.1481 + 1.00 * 0.0608                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.2690 = 0.64 * 1.00 * 5.1139 + 1.00 * 0.0084                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.044)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.34    79.18   16.94    None  None   None       |
|    all(noH): 2823   0      1.34    79.18   16.94    None  None   None       |
|    Sol.    : 438    0      5.11    69.72   38.97    None  None   None       |
|    Mac.    : 2385   0      1.34    79.18   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:     1.337 -   9.121:  787   |   5:    40.258 -  48.042:   99        |
|      1:     9.121 -  16.905: 1238   |   6:    48.042 -  55.826:   83        |
|      2:    16.905 -  24.689:  300   |   7:    55.826 -  63.610:   58        |
|      3:    24.689 -  32.473:  123   |   8:    63.610 -  71.394:   17        |
|      4:    32.473 -  40.258:  114   |   9:    71.394 -  79.178:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1127 r_free = 0.1501             target_work(ml) = 5.125         |
| occupancies: max = 1.00  min = 0.22   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1126 r_free = 0.1502             target_work(ml) = 5.125         |
| occupancies: max = 1.00  min = 0.15   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1126   r_free= 0.1502   ksol= 0.33   Bsol= 53.70   scale= 0.988   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.97,-2.37,-1.68,-0.00,-0.00,-0.00); trace/3= -2.34                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.125056                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1124   r_free= 0.1502   ksol= 0.32   Bsol= 53.70   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.62,-2.18,-1.37,-0.00,-0.00,-0.00); trace/3= -2.06                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.124900                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.168515              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 141.568  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.368581              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 125.878  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1124      final r-factor (work) = 0.1085          |
| start r-factor (free) = 0.1502      final r-factor (free) = 0.1514          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.6022 = 2.17 * 0.50 * 5.1156 + 1.00 * 0.0556                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.6005 = 2.17 * 0.50 * 5.1063 + 1.00 * 0.0640                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1085      final r-factor (work) = 0.1082          |
| start r-factor (free) = 0.1514      final r-factor (free) = 0.1516          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8905 = 0.37 * 1.00 * 5.1063 + 1.00 * 0.0084                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8906 = 0.37 * 1.00 * 5.1067 + 1.00 * 0.0084                               |
|-----------------------------------------------------------------------------|
| number of iterations = 17      |    number of function evaluations = 20     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.044)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.93    81.33   16.74    None  None   None       |
|    all(noH): 2823   0      0.93    81.33   16.74    None  None   None       |
|    Sol.    : 438    0      6.08    69.14   38.45    None  None   None       |
|    Mac.    : 2385   0      0.93    81.33   12.75    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.932 -   8.972:  795   |   5:    41.130 -  49.169:  112        |
|      1:     8.972 -  17.011: 1240   |   6:    49.169 -  57.209:   82        |
|      2:    17.011 -  25.051:  295   |   7:    57.209 -  65.248:   34        |
|      3:    25.051 -  33.090:  133   |   8:    65.248 -  73.288:   11        |
|      4:    33.090 -  41.130:  117   |   9:    73.288 -  81.327:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1082 r_free = 0.1516             target_work(ml) = 5.108         |
| occupancies: max = 1.00  min = 0.15   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1082 r_free = 0.1516             target_work(ml) = 5.108         |
| occupancies: max = 1.00  min = 0.12   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1082   r_free= 0.1516   ksol= 0.32   Bsol= 53.70   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.62,-2.18,-1.37,-0.00,-0.00,-0.00); trace/3= -2.06                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.108470                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1080   r_free= 0.1516   ksol= 0.32   Bsol= 53.70   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.36,-1.98,-1.11,-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: 5.108514                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.449733              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 165.079  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.124941              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 137.483  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1080      final r-factor (work) = 0.1103          |
| start r-factor (free) = 0.1516      final r-factor (free) = 0.1539          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.7667 = 1.45 * 0.50 * 5.1081 + 1.00 * 0.0640                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.7639 = 1.45 * 0.50 * 5.1181 + 1.00 * 0.0540                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1103      final r-factor (work) = 0.1117          |
| start r-factor (free) = 0.1539      final r-factor (free) = 0.1530          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.6478 = 0.12 * 1.00 * 5.1181 + 1.00 * 0.0083                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.6482 = 0.12 * 1.00 * 5.1330 + 1.00 * 0.0069                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 32     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.044)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.44    79.37   16.26    None  None   None       |
|    all(noH): 2823   0      1.44    79.37   16.26    None  None   None       |
|    Sol.    : 438    0      6.16    68.12   36.56    None  None   None       |
|    Mac.    : 2385   0      1.44    79.37   12.53    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.445 -   9.237:  863   |   5:    40.407 -  48.199:   98        |
|      1:     9.237 -  17.029: 1200   |   6:    48.199 -  55.992:   78        |
|      2:    17.029 -  24.822:  286   |   7:    55.992 -  63.784:   28        |
|      3:    24.822 -  32.614:  129   |   8:    63.784 -  71.576:   10        |
|      4:    32.614 -  40.407:  128   |   9:    71.576 -  79.369:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1117 r_free = 0.1530             target_work(ml) = 5.131         |
| occupancies: max = 1.00  min = 0.12   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1116 r_free = 0.1530             target_work(ml) = 5.131         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1116   r_free= 0.1530   ksol= 0.32   Bsol= 53.70   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.36,-1.98,-1.11,-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: 5.130911                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1116   r_free= 0.1530   ksol= 0.32   Bsol= 53.70   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.34,-1.98,-1.06,-0.00,-0.00,-0.00); trace/3= -1.79                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.130914                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.893508              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 166.674  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.906515              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 156.392  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1116      final r-factor (work) = 0.1073          |
| start r-factor (free) = 0.1530      final r-factor (free) = 0.1526          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.4800 = 2.89 * 0.50 * 5.1329 + 1.00 * 0.0539                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.4679 = 2.89 * 0.50 * 5.1119 + 1.00 * 0.0722                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1073      final r-factor (work) = 0.1060          |
| start r-factor (free) = 0.1526      final r-factor (free) = 0.1548          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 19.9767 = 3.91 * 1.00 * 5.1119 + 1.00 * 0.0069                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 19.9291 = 3.91 * 1.00 * 5.0991 + 1.00 * 0.0095                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.044)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.72   16.70    None  None   None       |
|    all(noH): 2823   0      0.00    87.72   16.70    None  None   None       |
|    Sol.    : 438    0      6.00    74.60   39.24    None  None   None       |
|    Mac.    : 2385   0      0.00    87.72   12.57    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.772:  828   |   5:    43.859 -  52.631:  110        |
|      1:     8.772 -  17.544: 1259   |   6:    52.631 -  61.402:   71        |
|      2:    17.544 -  26.315:  265   |   7:    61.402 -  70.174:   33        |
|      3:    26.315 -  35.087:  135   |   8:    70.174 -  78.946:    8        |
|      4:    35.087 -  43.859:  110   |   9:    78.946 -  87.718:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1060 r_free = 0.1548             target_work(ml) = 5.107         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1059 r_free = 0.1549             target_work(ml) = 5.107         |
| occupancies: max = 1.00  min = 0.04   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1059   r_free= 0.1549   ksol= 0.32   Bsol= 53.70   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.34,-1.98,-1.06,-0.00,-0.00,-0.00); trace/3= -1.79                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.106875                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0489 -  4.7746 0.99   1372  153 0.0988 0.1269       5.382      5.4998|
|  2:  4.7746 -  3.8100 0.99   1314  145 0.0831 0.1103      5.4172      5.6165|
|  3:  3.8100 -  3.3343 0.99   1287  144 0.1003 0.1482      5.4476      5.8459|
|  4:  3.3343 -  3.0322 0.99   1278  143 0.1158 0.1491      5.4241      5.5643|
|  5:  3.0322 -  2.8164 0.99   1270  140 0.1254 0.1738      5.3001      5.5264|
|  6:  2.8164 -  2.6513 0.99   1276  140 0.1130 0.1783      5.1789      5.4183|
|  7:  2.6513 -  2.5191 0.99   1251  140 0.1195 0.1613      5.1206        5.36|
|  8:  2.5191 -  2.4099 0.98   1264  140 0.1082 0.1694       5.028      5.3298|
|  9:  2.4099 -  2.3175 0.98   1257  138 0.1085 0.1648      4.9898      5.2384|
| 10:  2.3175 -  2.2378 0.99   1235  138 0.1039 0.1813      4.9372      5.2383|
| 11:  2.2378 -  2.1680 0.98   1248  142 0.1078 0.1657       4.911      5.2099|
| 12:  2.1680 -  2.1062 0.97   1242  134 0.1050 0.1682       4.851       5.211|
| 13:  2.1062 -  2.0509 1.00   1233  141 0.1012 0.1600      4.7562      5.0195|
| 14:  2.0509 -  2.0010 0.86   1103  121 0.0977 0.1812       4.624      4.9599|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0489 -  4.7746  1372   153  0.94   9.24   0.97     0.95       7162.29|
|  2:  4.7746 -  3.8100  1314   145  0.95   7.82   1.01     0.99       8800.73|
|  3:  3.8100 -  3.3343  1287   144  0.94  10.64   1.02     1.01       9913.12|
|  4:  3.3343 -  3.0322  1278   143  0.92  13.04   1.00     0.99       9789.48|
|  5:  3.0322 -  2.8164  1270   140  0.90  15.41   0.99     0.96       8032.21|
|  6:  2.8164 -  2.6513  1276   140  0.91  15.21   0.98     0.95       6751.55|
|  7:  2.6513 -  2.5191  1251   140  0.91  15.09   0.98     0.96       5767.23|
|  8:  2.5191 -  2.4099  1264   140  0.92  13.99   0.98     0.96       4915.27|
|  9:  2.4099 -  2.3175  1257   138  0.91  14.63   0.99     0.96       4662.17|
| 10:  2.3175 -  2.2378  1235   138  0.91  15.06   0.98     0.94       4245.31|
| 11:  2.2378 -  2.1680  1248   142  0.90  15.81   0.98     0.95       4210.12|
| 12:  2.1680 -  2.1062  1242   134  0.92  14.45   0.99     0.97       3767.27|
| 13:  2.1062 -  2.0509  1233   141  0.91  14.81   0.99     0.98       3223.30|
| 14:  2.0509 -  2.0010  1103   121  0.92  14.28   0.96     0.92       2404.64|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     2404.64 max =         9913.12 mean =      6044.62|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.91 mean =        13.47|
|phase err.(test): min =        0.00 max =           89.32 mean =        13.06|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1058   r_free= 0.1547   ksol= 0.32   Bsol= 53.71   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.03,-1.71,-0.80,-0.00,-0.00,-0.00); trace/3= -1.51                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.106884                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.00 - 15.05 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1058   r_free= 0.1547   ksol= 0.32   Bsol= 53.71   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.03,-1.71,-0.80,-0.00,-0.00,-0.00); trace/3= -1.51                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.106884                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0489 -  4.7746 0.99   1372  153 0.0987 0.1271      5.3821      5.5004|
|  2:  4.7746 -  3.8100 0.99   1314  145 0.0832 0.1103      5.4181      5.6168|
|  3:  3.8100 -  3.3343 0.99   1287  144 0.1004 0.1482      5.4478      5.8461|
|  4:  3.3343 -  3.0322 0.99   1278  143 0.1158 0.1492      5.4239      5.5644|
|  5:  3.0322 -  2.8164 0.99   1270  140 0.1253 0.1737      5.2998      5.5258|
|  6:  2.8164 -  2.6513 0.99   1276  140 0.1129 0.1783      5.1787       5.418|
|  7:  2.6513 -  2.5191 0.99   1251  140 0.1195 0.1613      5.1206      5.3602|
|  8:  2.5191 -  2.4099 0.98   1264  140 0.1083 0.1693       5.028      5.3295|
|  9:  2.4099 -  2.3175 0.98   1257  138 0.1085 0.1648      4.9899      5.2383|
| 10:  2.3175 -  2.2378 0.99   1235  138 0.1039 0.1813      4.9372      5.2383|
| 11:  2.2378 -  2.1680 0.98   1248  142 0.1078 0.1655      4.9109      5.2095|
| 12:  2.1680 -  2.1062 0.97   1242  134 0.1049 0.1680      4.8507      5.2108|
| 13:  2.1062 -  2.0509 1.00   1233  141 0.1012 0.1599       4.756      5.0192|
| 14:  2.0509 -  2.0010 0.86   1103  121 0.0977 0.1812      4.6241      4.9599|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0489 -  4.7746  1372   153  0.94   9.24   0.98     0.95       7172.84|
|  2:  4.7746 -  3.8100  1314   145  0.95   7.83   1.01     1.00       8812.66|
|  3:  3.8100 -  3.3343  1287   144  0.94  10.65   1.02     1.02       9918.20|
|  4:  3.3343 -  3.0322  1278   143  0.92  13.03   1.01     0.99       9784.83|
|  5:  3.0322 -  2.8164  1270   140  0.90  15.40   1.00     0.97       8027.86|
|  6:  2.8164 -  2.6513  1276   140  0.91  15.21   0.99     0.96       6747.55|
|  7:  2.6513 -  2.5191  1251   140  0.91  15.09   0.99     0.97       5766.38|
|  8:  2.5191 -  2.4099  1264   140  0.92  13.99   0.99     0.97       4914.01|
|  9:  2.4099 -  2.3175  1257   138  0.91  14.63   1.00     0.97       4663.07|
| 10:  2.3175 -  2.2378  1235   138  0.91  15.06   1.00     0.95       4244.13|
| 11:  2.2378 -  2.1680  1248   142  0.90  15.81   1.00     0.96       4208.39|
| 12:  2.1680 -  2.1062  1242   134  0.92  14.44   1.00     0.98       3764.47|
| 13:  2.1062 -  2.0509  1233   141  0.91  14.81   1.01     1.00       3221.85|
| 14:  2.0509 -  2.0010  1103   121  0.92  14.28   0.97     0.93       2404.83|
|alpha:            min =        0.93 max =            1.02 mean =         0.97|
|beta:             min =     2404.83 max =         9918.20 mean =      6045.18|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.90 mean =        13.47|
|phase err.(test): min =        0.00 max =           89.31 mean =        13.06|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.044)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.72   16.71    None  None   None       |
|    all(noH): 2823   0      0.00    87.72   16.71    None  None   None       |
|    Sol.    : 438    0      6.00    74.60   39.25    None  None   None       |
|    Mac.    : 2385   0      0.00    87.72   12.57    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -   8.775:  828   |   5:    43.862 -  52.634:  110        |
|      1:     8.775 -  17.547: 1259   |   6:    52.634 -  61.405:   71        |
|      2:    17.547 -  26.318:  265   |   7:    61.405 -  70.177:   33        |
|      3:    26.318 -  35.090:  135   |   8:    70.177 -  78.949:    8        |
|      4:    35.090 -  43.862:  110   |   9:    78.949 -  87.721:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 280         
Filter by distance & map next to the model:
   mapped sites are within: 0.606 - 4.789
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 276 from: 280
   mapped sites are within: 0.722 - 4.789

peak=    5.983 closest distance to " NH2 ARG A  56 " =    2.289
peak=    5.348 closest distance to " CB  GLN A 223 " =    1.427
peak=    5.263 closest distance to " O   HOH Z 126 " =    1.869
peak=    5.251 closest distance to " O   HOH Z 232 " =    2.344
peak=    5.025 closest distance to " CB  SER A  63 " =    1.196
peak=    5.006 closest distance to " CB  ARG A 275 " =    0.914
peak=    4.762 closest distance to " CB  GLN A 183 " =    1.235
peak=    4.711 closest distance to " O   HOH Z 298 " =    1.958
peak=    4.649 closest distance to " C   PRO A 198 " =    1.476
peak=    4.611 closest distance to " CA  TYR A  30 " =    0.932
peak=    4.606 closest distance to " CB  GLU A 152 " =    1.190
peak=    4.567 closest distance to " CB  ARG A  79 " =    1.361
peak=    4.531 closest distance to " O   HOH Z 369 " =    2.175
peak=    4.501 closest distance to " O   HOH Z 142 " =    1.593
peak=    4.451 closest distance to " NE2 GLN A  11 " =    1.014
peak=    4.428 closest distance to " O   HOH Z 236 " =    1.955
peak=    4.426 closest distance to " O   HOH Z  78 " =    1.703
peak=    4.356 closest distance to " O   HOH Z 427 " =    2.985
peak=    4.355 closest distance to " CB  TYR A 169 " =    0.752
peak=    4.320 closest distance to " CB  ASN A 148 " =    1.529
peak=    4.290 closest distance to " O   HOH Z  15 " =    2.157
peak=    4.273 closest distance to " CB  ARG A 190 " =    1.646
peak=    4.268 closest distance to " OD1 ASN A  69 " =    2.595
peak=    4.259 closest distance to " O   HOH Z 234 " =    3.732
peak=    4.239 closest distance to " O   HOH Z 203 " =    1.720
peak=    4.238 closest distance to " O   HOH Z 197 " =    3.070
peak=    4.220 closest distance to " O   HOH Z 250 " =    1.496
peak=    4.194 closest distance to " O   HOH Z  19 " =    2.449
peak=    4.166 closest distance to " O   HOH Z  40 " =    1.786
peak=    4.161 closest distance to " CB  LEU A 228 " =    1.078
peak=    4.160 closest distance to " O   HOH Z  61 " =    1.617
peak=    4.136 closest distance to " O   HOH Z 193 " =    1.855
peak=    4.126 closest distance to " O   HOH Z 158 " =    3.036
peak=    4.100 closest distance to " O   HOH Z 303 " =    2.078
peak=    4.078 closest distance to " CB  ASP A 140 " =    0.928
peak=    4.068 closest distance to " O   HOH Z 261 " =    2.112
peak=    4.045 closest distance to " O   HOH Z 403 " =    1.675
peak=    3.994 closest distance to " CZ  PHE A 218 " =    1.047
peak=    3.964 closest distance to " ND2 ASN A 187 " =    1.369
peak=    3.956 closest distance to " O   HOH Z 316 " =    3.147
peak=    3.953 closest distance to " CB  TRP A 266 " =    0.970
peak=    3.947 closest distance to " CB  GLU A 128 " =    1.049
peak=    3.937 closest distance to " O   HOH Z 346 " =    1.738
peak=    3.930 closest distance to " O   HOH Z 189 " =    2.381
peak=    3.926 closest distance to " O   HOH Z  43 " =    1.931
peak=    3.921 closest distance to " CG  PRO A 198 " =    1.250
peak=    3.912 closest distance to " CB  GLU A 277 " =    3.603
peak=    3.901 closest distance to " CG2 VAL A 257 " =    0.884
peak=    3.895 closest distance to " CA  ASN A 215 " =    1.182
peak=    3.882 closest distance to " O   HOH Z  66 " =    2.124
peak=    3.881 closest distance to " CB  VAL A 265 " =    1.276
peak=    3.873 closest distance to " CA  TYR A  30 " =    1.030
peak=    3.872 closest distance to " O   HOH Z 272 " =    1.875
peak=    3.871 closest distance to " NZ  LYS A 117 " =    3.224
peak=    3.869 closest distance to " CE  LYS A  76 " =    0.860
peak=    3.866 closest distance to " O   HOH Z 423 " =    1.903
peak=    3.857 closest distance to " CG  ARG A  66 " =    2.614
peak=    3.848 closest distance to " O   HOH Z 280 " =    2.945
peak=    3.832 closest distance to " O   HOH Z 371 " =    3.300
peak=    3.827 closest distance to " O   HOH Z 344 " =    3.197
peak=    3.823 closest distance to " O   HOH Z 368 " =    2.106
peak=    3.821 closest distance to " CB  VAL A 202 " =    1.512
peak=    3.783 closest distance to " CA  ARG A  36 " =    1.084
peak=    3.783 closest distance to " O   HOH Z 126 " =    2.192
peak=    3.772 closest distance to " O   SER A  87 " =    2.299
peak=    3.763 closest distance to " CB  SER A   3 " =    1.282
peak=    3.759 closest distance to " O   HOH Z 214 " =    2.107
peak=    3.752 closest distance to " O   HOH Z   1 " =    2.079
peak=    3.750 closest distance to " O   HOH Z  10 " =    1.773
peak=    3.750 closest distance to " O   HOH Z 389 " =    1.911
peak=    3.749 closest distance to " CD2 TRP A 179 " =    1.365
peak=    3.741 closest distance to " NH2 ARG A 156 " =    1.178
peak=    3.737 closest distance to " CG1 ILE A  33 " =    1.195
peak=    3.734 closest distance to " CG2 THR A 221 " =    1.164
peak=    3.733 closest distance to " CB  ALA A 291 " =    1.391
peak=    3.723 closest distance to " CB  TYR A 169 " =    0.851
peak=    3.720 closest distance to " O   HOH Z 147 " =    1.805
peak=    3.712 closest distance to " O   HOH Z 180 " =    2.183
peak=    3.707 closest distance to " CD1 LEU A 300 " =    1.216
peak=    3.705 closest distance to " O   HOH Z 245 " =    1.276
peak=    3.701 closest distance to " O   MET A 105 " =    1.869
peak=    3.696 closest distance to " NH1AARG A 145 " =    1.216
peak=    3.685 closest distance to " O   HOH Z 425 " =    2.040
peak=    3.682 closest distance to " CA  THR A 221 " =    1.046
peak=    3.681 closest distance to " CD BLYS A 290 " =    1.024
peak=    3.655 closest distance to " O   HOH Z 108 " =    2.620
peak=    3.655 closest distance to " CG2AVAL A  72 " =    1.723
peak=    3.651 closest distance to " CB  ARG A 139 " =    0.956
peak=    3.648 closest distance to " CG  PRO A 243 " =    1.081
peak=    3.644 closest distance to " CA  ARG A 195 " =    1.179
peak=    3.643 closest distance to " O   HOH Z 305 " =    3.593
peak=    3.641 closest distance to " O   HOH Z 402 " =    1.446
peak=    3.631 closest distance to " O   HOH Z 133 " =    2.466
peak=    3.622 closest distance to " O   HOH Z 132 " =    2.571
peak=    3.613 closest distance to " O   HOH Z  54 " =    2.395
peak=    3.608 closest distance to " O   HOH Z 291 " =    1.640
peak=    3.607 closest distance to " CB  SER A 212 " =    1.105
peak=    3.606 closest distance to " CA  ALA A  21 " =    1.211
peak=    3.605 closest distance to " N   ARG A 156 " =    1.348
peak=    3.595 closest distance to " OG BSER A 164 " =    2.312
peak=    3.592 closest distance to " CA  ALA A  51 " =    0.937
peak=    3.592 closest distance to " OD2 ASP A 286 " =    2.870
peak=    3.591 closest distance to " CD1 ILE A 106 " =    0.780
peak=    3.589 closest distance to " CD  ARG A 159 " =    0.746
peak=    3.568 closest distance to " O   HOH Z 209 " =    2.370
peak=    3.568 closest distance to " CB  TRP A 179 " =    1.411
peak=    3.556 closest distance to " CB  ILE A 120 " =    1.291
peak=    3.555 closest distance to " O   HOH Z 172 " =    3.638
peak=    3.553 closest distance to " O   HOH Z 193 " =    1.661
peak=    3.546 closest distance to " O   TRP A 274 " =    1.891
peak=    3.542 closest distance to " O   HOH Z  59 " =    2.217
peak=    3.538 closest distance to " OG1 THR A 294 " =    2.410
peak=    3.537 closest distance to " O   HOH Z  97 " =    1.943
peak=    3.537 closest distance to " CG  PRO A  90 " =    1.075
peak=    3.536 closest distance to " O   HOH Z 185 " =    1.790
peak=    3.528 closest distance to " O   HOH Z 213 " =    1.797
peak=    3.525 closest distance to " CG2 ILE A 120 " =    1.100
peak=    3.521 closest distance to " O   ALA A 165 " =    1.492
peak=    3.517 closest distance to " NH2BARG A 145 " =    2.062
peak=    3.509 closest distance to " CZ2 TRP A 179 " =    1.734
peak=    3.503 closest distance to " O   HOH Z 417 " =    3.142
peak=    3.503 closest distance to " O   HOH Z  97 " =    2.621
peak=    3.498 closest distance to " CB  ASN A 142 " =    1.122
peak=    3.489 closest distance to " O   HOH Z 391 " =    2.952
peak=    3.484 closest distance to " CB  MET A  47 " =    1.000
peak=    3.483 closest distance to " CB  ASN A  39 " =    0.859
peak=    3.479 closest distance to " CG2 ILE A  20 " =    1.367
peak=    3.479 closest distance to " CD2 LEU A 297 " =    0.835
peak=    3.474 closest distance to " O   HOH Z 403 " =    1.381
peak=    3.474 closest distance to " O   HOH Z 365 " =    2.979
peak=    3.468 closest distance to " O   HOH Z  21 " =    1.758
peak=    3.463 closest distance to " O   HOH Z 148 " =    3.303
peak=    3.451 closest distance to " CB  THR A  31 " =    1.704
peak=    3.447 closest distance to " ND1 HIS A  81 " =    1.643
peak=    3.445 closest distance to " CA  ALA A 158 " =    1.285
peak=    3.442 closest distance to " O   HOH Z 248 " =    1.634
peak=    3.435 closest distance to " CA  MET A  40 " =    1.139
peak=    3.431 closest distance to " O   HOH Z  88 " =    3.296
peak=    3.431 closest distance to " CE1 TYR A 186 " =    1.342
peak=    3.430 closest distance to " O   HOH Z 258 " =    1.685
peak=    3.429 closest distance to " O   HOH Z  61 " =    1.510
peak=    3.427 closest distance to " N   VAL A 126 " =    1.342
peak=    3.417 closest distance to " O   HOH Z 193 " =    2.081
peak=    3.415 closest distance to " O   HOH Z 426 " =    1.590
peak=    3.415 closest distance to " O  BHOH Z 338 " =    2.288
peak=    3.412 closest distance to " O   THR A 220 " =    1.272
peak=    3.411 closest distance to " CD1 LEU A  96 " =    0.722
peak=    3.408 closest distance to " O   HOH Z 128 " =    2.055
peak=    3.402 closest distance to " CB  GLU A  46 " =    1.013
peak=    3.402 closest distance to " O   HOH Z 166 " =    3.918
peak=    3.393 closest distance to " O   HOH Z 285 " =    2.976
peak=    3.389 closest distance to " CD  LYS A 166 " =    1.193
peak=    3.389 closest distance to " O   HOH Z  54 " =    1.670
peak=    3.388 closest distance to " CA  THR A 264 " =    0.935
peak=    3.381 closest distance to " O   HOH Z 383 " =    1.898
peak=    3.371 closest distance to " O   HOH Z 368 " =    3.663
peak=    3.371 closest distance to " CD  ARG A  66 " =    2.459
peak=    3.360 closest distance to " O   HOH Z 173 " =    1.917
peak=    3.360 closest distance to " O   HOH Z 374 " =    2.683
peak=    3.359 closest distance to " O   HOH Z  50 " =    2.087
peak=    3.358 closest distance to " CA  ALA A 291 " =    0.838
peak=    3.355 closest distance to " CG1 VAL A 153 " =    0.931
peak=    3.353 closest distance to " CB  TYR A 116 " =    0.795
peak=    3.353 closest distance to " CA  ASN A 176 " =    1.706
peak=    3.352 closest distance to " O   HOH Z 187 " =    2.283
peak=    3.350 closest distance to " ND2 ASN A 110 " =    1.638
peak=    3.347 closest distance to " O   HOH Z 313 " =    1.977
peak=    3.344 closest distance to " O   THR A 251 " =    1.223
peak=    3.339 closest distance to " O   HOH Z 171 " =    2.036
peak=    3.338 closest distance to " CA  MET A 105 " =    1.025
peak=    3.337 closest distance to " N   ASN A 127 " =    1.253
peak=    3.332 closest distance to " NE2 GLN A  77 " =    3.222
peak=    3.329 closest distance to " O   HOH Z 327 " =    1.639
peak=    3.329 closest distance to " CA  ASN A 217 " =    1.184
peak=    3.328 closest distance to " O   HOH Z  44 " =    3.256
peak=    3.327 closest distance to " O   HOH Z   6 " =    2.254
peak=    3.322 closest distance to " NH2AARG A 275 " =    3.644
peak=    3.319 closest distance to " O   HOH Z 421 " =    1.760
peak=    3.319 closest distance to " CA  LYS A 117 " =    1.213
peak=    3.314 closest distance to " O   HOH Z  44 " =    1.771
peak=    3.308 closest distance to " O   HOH Z 299 " =    4.595
peak=    3.305 closest distance to " O   HOH Z 295 " =    1.531
peak=    3.302 closest distance to " O   HOH Z 135 " =    1.732
peak=    3.301 closest distance to " CB  ALA A   1 " =    4.789
peak=    3.295 closest distance to " CB  ALA A 248 " =    0.885
peak=    3.294 closest distance to " CB  MET A  40 " =    0.815
peak=    3.293 closest distance to " CB  SER A 141 " =    0.987
peak=    3.291 closest distance to " O   HOH Z 133 " =    1.490
peak=    3.290 closest distance to " CG2 VAL A 197 " =    1.056
peak=    3.285 closest distance to " O   ALA A 158 " =    1.273
peak=    3.282 closest distance to " OG  SER A  22 " =    2.693
peak=    3.278 closest distance to " O   HOH Z 298 " =    2.567
peak=    3.276 closest distance to " CB  ALA A  34 " =    1.001
peak=    3.275 closest distance to " O   HOH Z 411 " =    1.766
peak=    3.274 closest distance to " O   HOH Z 209 " =    2.470
peak=    3.271 closest distance to " CB  HIS A 108 " =    0.819
peak=    3.270 closest distance to " O   HOH Z 359 " =    1.391
peak=    3.267 closest distance to " O   HOH Z 281 " =    4.121
peak=    3.266 closest distance to " O   HOH Z 261 " =    1.533
peak=    3.258 closest distance to " O   HOH Z  66 " =    2.096
peak=    3.256 closest distance to " CB  THR A 157 " =    1.114
peak=    3.253 closest distance to " O   HOH Z 419 " =    1.938
peak=    3.247 closest distance to " CA  SER A  87 " =    1.070
peak=    3.244 closest distance to " CB  ASN A 110 " =    1.168
peak=    3.242 closest distance to " CB  ALA A   9 " =    1.529
peak=    3.242 closest distance to " O   HOH Z  85 " =    2.311
peak=    3.238 closest distance to " ND1 HIS A  86 " =    1.710
peak=    3.233 closest distance to " CG  GLN A  77 " =    2.112
peak=    3.233 closest distance to " O   HOH Z  80 " =    1.603
peak=    3.228 closest distance to " CB  GLN A  89 " =    1.328
peak=    3.228 closest distance to " O   HOH Z 411 " =    3.783
peak=    3.223 closest distance to " CD  LYS A 119 " =    1.320
peak=    3.223 closest distance to " O   HOH Z  49 " =    2.985
peak=    3.221 closest distance to " O   HOH Z 345 " =    3.285
peak=    3.218 closest distance to " CD  ARG A 269 " =    0.924
peak=    3.215 closest distance to " O   HOH Z 156 " =    2.976
peak=    3.215 closest distance to " O   HOH Z 357 " =    1.911
peak=    3.214 closest distance to " CA  VAL A 125 " =    1.200
peak=    3.211 closest distance to " CG  LEU A 167 " =    1.239
peak=    3.209 closest distance to " CB  SER A  26 " =    1.684
peak=    3.208 closest distance to " CA  TYR A 116 " =    1.332
peak=    3.203 closest distance to " CG  LYS A  76 " =    0.968
peak=    3.202 closest distance to " O   HOH Z 407 " =    2.570
peak=    3.200 closest distance to " O   HOH Z 279 " =    2.169
peak=    3.199 closest distance to " O   HOH Z 353 " =    2.706
peak=    3.199 closest distance to " CA  ALA A  84 " =    1.282
peak=    3.197 closest distance to " CA  LEU A 101 " =    1.547
peak=    3.196 closest distance to " CA  ASN A 252 " =    1.945
peak=    3.196 closest distance to " CA  ASP A 140 " =    1.158
peak=    3.194 closest distance to " CB  ASN A 224 " =    1.009
peak=    3.186 closest distance to " CB  SER A 216 " =    0.843
peak=    3.182 closest distance to " CD1AILE A 234 " =    0.903
peak=    3.179 closest distance to " CB  ALA A 242 " =    1.002
peak=    3.178 closest distance to " CG2 ILE A 234 " =    0.804
peak=    3.177 closest distance to " CG  GLN A  11 " =    1.594
peak=    3.175 closest distance to " O   HOH Z  35 " =    2.599
peak=    3.174 closest distance to " O   GLU A   2 " =    1.573
peak=    3.174 closest distance to " O   HOH Z 163 " =    1.723
peak=    3.170 closest distance to " CG  MET A 185 " =    1.138
peak=    3.156 closest distance to " CB  VAL A 126 " =    1.176
peak=    3.148 closest distance to " N   ASN A  39 " =    1.335
peak=    3.148 closest distance to " O   HOH Z 409 " =    3.241
peak=    3.148 closest distance to " CB  GLN A 103 " =    0.870
peak=    3.148 closest distance to " CA  ASN A  74 " =    1.303
peak=    3.147 closest distance to " O   HOH Z  88 " =    2.080
peak=    3.145 closest distance to " O   HOH Z 273 " =    2.850
peak=    3.145 closest distance to " O   HOH Z 128 " =    2.432
peak=    3.141 closest distance to " O   HOH Z 213 " =    2.235
peak=    3.139 closest distance to " O   HOH Z 437 " =    1.269
peak=    3.133 closest distance to " CB  ASN A 215 " =    1.160
peak=    3.131 closest distance to " CA  ASP A 191 " =    0.800
peak=    3.130 closest distance to " O   HOH Z 410 " =    2.062
peak=    3.123 closest distance to " O   HOH Z 406 " =    1.517
peak=    3.120 closest distance to " CB  LEU A 255 " =    0.790
peak=    3.119 closest distance to " O   HOH Z 329 " =    3.881
peak=    3.117 closest distance to " CB  ALA A 114 " =    1.109
peak=    3.115 closest distance to " CA  ALA A 248 " =    1.224
peak=    3.112 closest distance to " O   HOH Z 358 " =    3.650
peak=    3.107 closest distance to " CA  ALA A 233 " =    1.352
peak=    3.107 closest distance to " O   HOH Z 285 " =    1.472
peak=    3.105 closest distance to " O   HOH Z 271 " =    2.446
peak=    3.097 closest distance to " CB  LYS A 117 " =    1.145
peak=    3.095 closest distance to " O   HOH Z 423 " =    3.109
peak=    3.093 closest distance to " O   HOH Z  62 " =    2.145
peak=    3.091 closest distance to " CD1 ILE A 263 " =    1.231
peak=    3.080 closest distance to " OG  SER A 206 " =    1.325
peak=    3.074 closest distance to " CG BARG A 275 " =    1.462
peak=    3.071 closest distance to " O   HOH Z  49 " =    2.339
peak=    3.067 closest distance to " O   HOH Z 201 " =    3.171
peak=    3.043 closest distance to " O   HOH Z   9 " =    2.163
peak=    3.037 closest distance to " CB  ALA A 100 " =    1.130
peak=    3.030 closest distance to " CG1 ILE A  49 " =    1.501
peak=    3.022 closest distance to " CB  ALA A 227 " =    1.064
peak=    3.021 closest distance to " CA  THR A  82 " =    1.515
peak=    3.018 closest distance to " CB  ARG A 138 " =    0.950
peak=    3.017 closest distance to " CB  ALA A  43 " =    0.795

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 205         
Filter by distance & map next to the model:
   mapped sites are within: 0.802 - 5.317
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 204 from: 205
   mapped sites are within: 0.802 - 5.317

peak=   -4.782 closest distance to " O   HOH Z 266 " =    5.048
peak=   -4.513 closest distance to " CD  ARG A 156 " =    2.011
peak=   -4.403 closest distance to " CB  PRO A 243 " =    2.626
peak=   -4.394 closest distance to " C   HIS A 108 " =    1.079
peak=   -4.371 closest distance to " SG  CYS A 254 " =    3.574
peak=   -4.358 closest distance to " O   VAL A  67 " =    2.764
peak=   -4.350 closest distance to " CG  GLN A 223 " =    1.987
peak=   -4.202 closest distance to " CD  GLN A  58 " =    0.998
peak=   -4.194 closest distance to " CB  ALA A 161 " =    2.553
peak=   -4.125 closest distance to " OG BSER A 134 " =    1.195
peak=   -4.083 closest distance to " O   HOH Z  10 " =    1.531
peak=   -4.063 closest distance to " O   HOH Z 377 " =    2.100
peak=   -4.058 closest distance to " O   HOH Z 389 " =    1.848
peak=   -4.032 closest distance to " O   HOH Z 372 " =    2.371
peak=   -4.014 closest distance to " O   HOH Z 231 " =    2.297
peak=   -3.949 closest distance to " N   ALA A  43 " =    2.702
peak=   -3.917 closest distance to " CE2 TYR A  30 " =    2.725
peak=   -3.895 closest distance to " CG1 VAL A 112 " =    2.790
peak=   -3.887 closest distance to " O   HOH Z 196 " =    2.023
peak=   -3.879 closest distance to " O   HOH Z 311 " =    3.664
peak=   -3.878 closest distance to " ND2 ASN A  45 " =    1.707
peak=   -3.874 closest distance to " O   HOH Z 126 " =    1.872
peak=   -3.871 closest distance to " O   HOH Z 353 " =    2.103
peak=   -3.860 closest distance to " O   HOH Z 114 " =    3.196
peak=   -3.835 closest distance to " CD1 PHE A  59 " =    1.908
peak=   -3.828 closest distance to " OG  SER A  97 " =    2.200
peak=   -3.814 closest distance to " CG2 ILE A 263 " =    2.338
peak=   -3.807 closest distance to " O   HOH Z 198 " =    2.010
peak=   -3.799 closest distance to " CZ3 TRP A 179 " =    1.175
peak=   -3.787 closest distance to " CG1 VAL A 112 " =    2.594
peak=   -3.773 closest distance to " CA  VAL A  67 " =    2.701
peak=   -3.765 closest distance to " O   PRO A 163 " =    2.072
peak=   -3.750 closest distance to " CD2 PHE A 192 " =    2.041
peak=   -3.742 closest distance to " CB  ALA A 291 " =    2.256
peak=   -3.737 closest distance to " CB  ASN A  39 " =    2.352
peak=   -3.727 closest distance to " O   PRO A 198 " =    1.303
peak=   -3.723 closest distance to " O   HOH Z 185 " =    2.266
peak=   -3.722 closest distance to " CE2 PHE A 218 " =    2.448
peak=   -3.717 closest distance to " CG  ASP A 132 " =    2.311
peak=   -3.701 closest distance to " CG  PHE A 283 " =    2.561
peak=   -3.687 closest distance to " OXT GLY A 302 " =    2.879
peak=   -3.676 closest distance to " CZ  PHE A  59 " =    1.612
peak=   -3.671 closest distance to " O   HOH Z 290 " =    1.287
peak=   -3.668 closest distance to " CB  ALA A  43 " =    2.571
peak=   -3.665 closest distance to " CG  ASP A 231 " =    0.802
peak=   -3.659 closest distance to " CG1 VAL A 250 " =    2.639
peak=   -3.657 closest distance to " NH2AARG A 275 " =    5.317
peak=   -3.651 closest distance to " CE  MET A 105 " =    2.313
peak=   -3.649 closest distance to " CD1 LEU A 101 " =    2.406
peak=   -3.641 closest distance to " O   HOH Z 211 " =    1.663
peak=   -3.627 closest distance to " O   HOH Z  43 " =    1.581
peak=   -3.623 closest distance to " O   HOH Z  73 " =    2.226
peak=   -3.618 closest distance to " CB  ALA A 291 " =    2.431
peak=   -3.618 closest distance to " NH1 ARG A 195 " =    2.584
peak=   -3.610 closest distance to " OD1 ASP A 171 " =    1.627
peak=   -3.610 closest distance to " CD  ARG A 139 " =    1.521
peak=   -3.603 closest distance to " CD1 LEU A 297 " =    2.379
peak=   -3.591 closest distance to " O   HOH Z 407 " =    3.166
peak=   -3.589 closest distance to " O   HOH Z  60 " =    2.425
peak=   -3.589 closest distance to " NE2 GLN A  88 " =    1.884
peak=   -3.587 closest distance to " SG ACYS A 201 " =    1.861
peak=   -3.579 closest distance to " CG  ARG A 269 " =    2.387
peak=   -3.571 closest distance to " O   HOH Z 292 " =    4.565
peak=   -3.571 closest distance to " C   ALA A 158 " =    1.266
peak=   -3.569 closest distance to " O   HOH Z 313 " =    2.014
peak=   -3.556 closest distance to " CA  GLY A 203 " =    2.332
peak=   -3.546 closest distance to " CD  ARG A 195 " =    5.174
peak=   -3.535 closest distance to " O   HOH Z  52 " =    1.443
peak=   -3.507 closest distance to " CA  GLY A 241 " =    3.106
peak=   -3.506 closest distance to " CA  ASP A 298 " =    1.060
peak=   -3.505 closest distance to " CG  ARG A  66 " =    2.471
peak=   -3.499 closest distance to " CD2 PHE A  61 " =    2.539
peak=   -3.496 closest distance to " OG  SER A  62 " =    1.738
peak=   -3.495 closest distance to " O   HOH Z 435 " =    2.834
peak=   -3.494 closest distance to " NH2 ARG A  79 " =    1.598
peak=   -3.476 closest distance to " O   HOH Z  38 " =    1.473
peak=   -3.471 closest distance to " O   HOH Z  13 " =    1.625
peak=   -3.465 closest distance to " O   PHE A 218 " =    1.684
peak=   -3.463 closest distance to " O   HOH Z 351 " =    1.508
peak=   -3.454 closest distance to " O   HOH Z 394 " =    1.501
peak=   -3.451 closest distance to " CB  TYR A  15 " =    2.170
peak=   -3.449 closest distance to " C   LEU A 143 " =    1.063
peak=   -3.448 closest distance to " OD1 ASN A 187 " =    1.572
peak=   -3.448 closest distance to " ND2 ASN A  45 " =    1.087
peak=   -3.445 closest distance to " O   HOH Z 253 " =    3.971
peak=   -3.441 closest distance to " OD2 ASP A 191 " =    1.508
peak=   -3.441 closest distance to " CD1 LEU A 228 " =    2.251
peak=   -3.435 closest distance to " O   HOH Z  11 " =    1.750
peak=   -3.435 closest distance to " CB  PRO A 163 " =    2.469
peak=   -3.434 closest distance to " CB  ALA A 248 " =    2.341
peak=   -3.432 closest distance to " OD1 ASN A 148 " =    1.533
peak=   -3.425 closest distance to " CG2 VAL A 189 " =    2.163
peak=   -3.425 closest distance to " OE2 GLU A   2 " =    1.783
peak=   -3.420 closest distance to " N   SER A 212 " =    2.063
peak=   -3.413 closest distance to " O   HOH Z   6 " =    1.491
peak=   -3.390 closest distance to " CG  TRP A 266 " =    1.896
peak=   -3.385 closest distance to " CD1 ILE A 151 " =    2.431
peak=   -3.379 closest distance to " OG BSER A 134 " =    1.807
peak=   -3.373 closest distance to " O   HOH Z  51 " =    1.695
peak=   -3.372 closest distance to " O   ALA A 161 " =    1.712
peak=   -3.369 closest distance to " CZ  TYR A 169 " =    1.754
peak=   -3.364 closest distance to " N   ALA A 248 " =    1.576
peak=   -3.356 closest distance to " O   VAL A 189 " =    2.611
peak=   -3.353 closest distance to " O   HOH Z 166 " =    1.604
peak=   -3.348 closest distance to " O   HOH Z  44 " =    2.173
peak=   -3.339 closest distance to " CG2 THR A 221 " =    2.250
peak=   -3.336 closest distance to " O   HOH Z 166 " =    1.887
peak=   -3.334 closest distance to " O   HOH Z 298 " =    1.294
peak=   -3.333 closest distance to " NH2 ARG A 159 " =    2.391
peak=   -3.328 closest distance to " O   HOH Z 385 " =    1.913
peak=   -3.317 closest distance to " O   HOH Z 198 " =    1.396
peak=   -3.316 closest distance to " O   HOH Z 361 " =    3.406
peak=   -3.314 closest distance to " N   ALA A 226 " =    2.024
peak=   -3.313 closest distance to " O   HOH Z 426 " =    1.579
peak=   -3.311 closest distance to " CG  GLN A  11 " =    1.710
peak=   -3.306 closest distance to " O   LYS A 117 " =    1.739
peak=   -3.301 closest distance to " CB  CYS A 201 " =    2.683
peak=   -3.299 closest distance to " NE2 GLN A 278 " =    1.762
peak=   -3.298 closest distance to " CG  PRO A 163 " =    2.516
peak=   -3.297 closest distance to " O   HOH Z 322 " =    1.633
peak=   -3.296 closest distance to " O   ALA A  10 " =    1.679
peak=   -3.295 closest distance to " O   HOH Z 243 " =    2.064
peak=   -3.288 closest distance to " CD2 TYR A 293 " =    2.042
peak=   -3.288 closest distance to " O   HOH Z  76 " =    1.985
peak=   -3.287 closest distance to " O   HOH Z 165 " =    1.914
peak=   -3.287 closest distance to " CB  ASP A 286 " =    1.860
peak=   -3.283 closest distance to " O   HOH Z 234 " =    4.190
peak=   -3.282 closest distance to " O   HOH Z  37 " =    1.799
peak=   -3.267 closest distance to " SD  MET A 188 " =    2.261
peak=   -3.260 closest distance to " O   HOH Z 123 " =    2.299
peak=   -3.259 closest distance to " O   HOH Z 102 " =    1.591
peak=   -3.257 closest distance to " CZ  PHE A 155 " =    1.300
peak=   -3.254 closest distance to " O   HOH Z 193 " =    2.048
peak=   -3.251 closest distance to " O   HOH Z 388 " =    1.911
peak=   -3.247 closest distance to " CG  GLU A 277 " =    1.166
peak=   -3.244 closest distance to " CD2 PHE A 225 " =    1.167
peak=   -3.242 closest distance to " O   HOH Z 377 " =    1.760
peak=   -3.237 closest distance to " O   SER A 135 " =    1.470
peak=   -3.236 closest distance to " O   GLY A 211 " =    1.439
peak=   -3.231 closest distance to " C   ASN A 285 " =    2.419
peak=   -3.230 closest distance to " C   MET A 188 " =    1.366
peak=   -3.230 closest distance to " OD1 ASP A 191 " =    1.583
peak=   -3.230 closest distance to " NE2 GLN A 194 " =    1.774
peak=   -3.229 closest distance to " CE  MET A 105 " =    2.260
peak=   -3.224 closest distance to " CG2 ILE A  20 " =    2.952
peak=   -3.217 closest distance to " O   ARG A 145 " =    1.602
peak=   -3.215 closest distance to " CE3 TRP A 150 " =    2.117
peak=   -3.210 closest distance to " CD  LYS A 289 " =    2.485
peak=   -3.209 closest distance to " NH2 ARG A  79 " =    2.007
peak=   -3.208 closest distance to " O   HOH Z 207 " =    2.224
peak=   -3.206 closest distance to " CD1 ILE A 239 " =    2.109
peak=   -3.203 closest distance to " OG  SER A  26 " =    1.340
peak=   -3.202 closest distance to " OE1 GLN A 223 " =    2.021
peak=   -3.198 closest distance to " CB  ALA A 248 " =    2.106
peak=   -3.196 closest distance to " ND2 ASN A 249 " =    2.326
peak=   -3.195 closest distance to " ND2 ASN A  60 " =    1.456
peak=   -3.193 closest distance to " O   PRO A 198 " =    1.906
peak=   -3.192 closest distance to " CB  PHE A 208 " =    2.262
peak=   -3.192 closest distance to " CB  TRP A  85 " =    2.525
peak=   -3.189 closest distance to " O   ASN A 301 " =    1.454
peak=   -3.188 closest distance to " O   HOH Z 414 " =    1.584
peak=   -3.186 closest distance to " CD2 TYR A 247 " =    2.303
peak=   -3.181 closest distance to " O   VAL A 189 " =    1.602
peak=   -3.178 closest distance to " O   HOH Z 421 " =    3.126
peak=   -3.172 closest distance to " CG1 VAL A  67 " =    3.145
peak=   -3.169 closest distance to " ND2BASN A 224 " =    1.718
peak=   -3.160 closest distance to " CG1 VAL A 197 " =    2.313
peak=   -3.157 closest distance to " O   HOH Z 128 " =    2.651
peak=   -3.152 closest distance to " CD1 LEU A 101 " =    2.841
peak=   -3.147 closest distance to " O   HOH Z 422 " =    1.542
peak=   -3.144 closest distance to " OD2 ASP A 171 " =    1.807
peak=   -3.143 closest distance to " NH2BARG A 275 " =    2.030
peak=   -3.142 closest distance to " CA  GLY A 133 " =    2.035
peak=   -3.140 closest distance to " O   SER A  95 " =    1.607
peak=   -3.134 closest distance to " CD1 TRP A  70 " =    1.126
peak=   -3.131 closest distance to " N   GLN A  58 " =    1.605
peak=   -3.126 closest distance to " OXT GLY A 302 " =    3.222
peak=   -3.124 closest distance to " O   HOH Z 177 " =    1.708
peak=   -3.123 closest distance to " O   PRO A  90 " =    1.829
peak=   -3.120 closest distance to " CD2 LEU A 237 " =    2.611
peak=   -3.117 closest distance to " CZ  PHE A  38 " =    2.232
peak=   -3.115 closest distance to " O   HOH Z 193 " =    1.791
peak=   -3.113 closest distance to " CD2 LEU A 237 " =    2.200
peak=   -3.111 closest distance to " O   HOH Z  90 " =    1.741
peak=   -3.110 closest distance to " CE BMET A  47 " =    2.000
peak=   -3.108 closest distance to " CA  GLY A 241 " =    2.811
peak=   -3.100 closest distance to " O   HOH Z 396 " =    1.719
peak=   -3.099 closest distance to " OD2 ASP A 171 " =    2.412
peak=   -3.092 closest distance to " O   HOH Z 262 " =    2.887
peak=   -3.090 closest distance to " CG  GLU A 152 " =    1.263
peak=   -3.088 closest distance to " CG1 VAL A 125 " =    1.996
peak=   -3.087 closest distance to " O   HOH Z 189 " =    1.872
peak=   -3.081 closest distance to " OD1 ASP A 200 " =    1.452
peak=   -3.078 closest distance to " O   HOH Z 351 " =    1.380
peak=   -3.076 closest distance to " C   TRP A 274 " =    1.447
peak=   -3.065 closest distance to " O   HOH Z 317 " =    2.278
peak=   -3.064 closest distance to " CE1 TYR A 247 " =    2.779
peak=   -3.064 closest distance to " O   HOH Z 244 " =    2.060
peak=   -3.063 closest distance to " O   HOH Z 350 " =    1.558
peak=   -3.060 closest distance to " O   HOH Z 175 " =    4.289
peak=   -3.043 closest distance to " O   PRO A 198 " =    1.324
peak=   -3.038 closest distance to " O   HOH Z 357 " =    2.068
peak=   -3.030 closest distance to " O   TRP A  70 " =    1.485
peak=   -3.025 closest distance to " O   HOH Z 357 " =    2.175

================= 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    :  0.2109 0.2030   5.643054e+00   5.605848e+00
   1_bss:  0.1928 0.1840   5.599042e+00   5.555998e+00
   1_xyz:  0.1321 0.1494   5.223912e+00   5.337738e+00
   1_adp:  0.1239 0.1484   5.174527e+00   5.334442e+00
   1_occ:  0.1234 0.1478   5.171637e+00   5.332598e+00
   2_bss:  0.1236 0.1474   5.172700e+00   5.331322e+00
   2_xyz:  0.1184 0.1479   5.144372e+00   5.325494e+00
   2_adp:  0.1127 0.1501   5.125151e+00   5.342301e+00
   2_occ:  0.1126 0.1502   5.125056e+00   5.342624e+00
   3_bss:  0.1124 0.1502   5.124900e+00   5.342481e+00
   3_xyz:  0.1085 0.1514   5.109131e+00   5.349579e+00
   3_adp:  0.1082 0.1516   5.108398e+00   5.351336e+00
   3_occ:  0.1082 0.1516   5.108470e+00   5.351694e+00
   4_bss:  0.1080 0.1516   5.108514e+00   5.351711e+00
   4_xyz:  0.1103 0.1539   5.126810e+00   5.367069e+00
   4_adp:  0.1117 0.1530   5.130885e+00   5.364175e+00
   4_occ:  0.1116 0.1530   5.130911e+00   5.364395e+00
   5_bss:  0.1116 0.1530   5.130914e+00   5.364388e+00
   5_xyz:  0.1073 0.1526   5.106994e+00   5.357709e+00
   5_adp:  0.1060 0.1548   5.106818e+00   5.366765e+00
   5_occ:  0.1059 0.1549   5.106875e+00   5.366996e+00
   5_bss:  0.1058 0.1547   5.106884e+00   5.366961e+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:  0.323  53.179  -2.666  -1.602  -1.707  -0.000  -0.000  -0.000
   1_xyz:  0.323  53.179  -2.666  -1.602  -1.707  -0.000  -0.000  -0.000
   1_adp:  0.323  53.179  -2.666  -1.602  -1.707  -0.000  -0.000  -0.000
   1_occ:  0.323  53.179  -2.666  -1.602  -1.707  -0.000  -0.000  -0.000
   2_bss:  0.326  53.705  -2.969  -2.371  -1.680  -0.000  -0.000  -0.000
   2_xyz:  0.326  53.705  -2.969  -2.371  -1.680  -0.000  -0.000  -0.000
   2_adp:  0.326  53.705  -2.969  -2.371  -1.680  -0.000  -0.000  -0.000
   2_occ:  0.326  53.705  -2.969  -2.371  -1.680  -0.000  -0.000  -0.000
   3_bss:  0.323  53.705  -2.622  -2.179  -1.374  -0.000  -0.000  -0.000
   3_xyz:  0.323  53.705  -2.622  -2.179  -1.374  -0.000  -0.000  -0.000
   3_adp:  0.323  53.705  -2.622  -2.179  -1.374  -0.000  -0.000  -0.000
   3_occ:  0.323  53.705  -2.622  -2.179  -1.374  -0.000  -0.000  -0.000
   4_bss:  0.323  53.705  -2.358  -1.981  -1.114  -0.000  -0.000  -0.000
   4_xyz:  0.323  53.705  -2.358  -1.981  -1.114  -0.000  -0.000  -0.000
   4_adp:  0.323  53.705  -2.358  -1.981  -1.114  -0.000  -0.000  -0.000
   4_occ:  0.323  53.705  -2.358  -1.981  -1.114  -0.000  -0.000  -0.000
   5_bss:  0.323  53.705  -2.337  -1.976  -1.065  -0.000  -0.000  -0.000
   5_xyz:  0.323  53.705  -2.337  -1.976  -1.065  -0.000  -0.000  -0.000
   5_adp:  0.323  53.705  -2.337  -1.976  -1.065  -0.000  -0.000  -0.000
   5_occ:  0.323  53.705  -2.337  -1.976  -1.065  -0.000  -0.000  -0.000
   5_bss:  0.320  53.707  -2.032  -1.710  -0.799  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  18.385 0.8806  1.0185    11554.733
   1_bss:  17.041 0.8917  0.9612     8888.667
   1_xyz:  12.821 0.9250  0.9831     5757.192
   1_adp:  12.833 0.9246  0.9797     5707.228
   1_occ:  12.803 0.9248  0.9794     5669.806
   2_bss:  12.780 0.9249  0.9673     5655.721
   2_xyz:  12.570 0.9267  0.9670     5620.147
   2_adp:  12.940 0.9238  0.9611     5713.757
   2_occ:  12.947 0.9237  0.9610     5717.740
   3_bss:  12.945 0.9238  0.9710     5716.844
   3_xyz:  13.088 0.9225  0.9711     5836.536
   3_adp:  13.120 0.9223  0.9653     5846.051
   3_occ:  13.126 0.9222  0.9652     5850.446
   4_bss:  13.127 0.9222  0.9737     5851.613
   4_xyz:  13.389 0.9203  0.9723     6036.105
   4_adp:  13.313 0.9209  0.9687     6029.249
   4_occ:  13.319 0.9209  0.9686     6031.382
   5_bss:  13.319 0.9209  0.9695     6031.338
   5_xyz:  13.208 0.9215  0.9707     5971.920
   5_adp:  13.425 0.9198  0.9636     6039.415
   5_occ:  13.430 0.9198  0.9636     6044.648
   5_bss:  13.431 0.9198  0.9734     6045.210
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.114   1.6012e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.114   1.6012e-01
   1_xyz:   0.990  0.008  0.075 15.286  0.004  4.118   6.0577e-02
   1_adp:   0.990  0.008  0.075 15.286  0.004  4.118   6.0577e-02
   1_occ:   0.990  0.008  0.075 15.286  0.004  4.118   6.0577e-02
   2_bss:   0.990  0.008  0.075 15.286  0.004  4.118   6.0577e-02
   2_xyz:   0.934  0.007  0.073 15.049  0.004  4.121   5.5587e-02
   2_adp:   0.934  0.007  0.073 15.049  0.004  4.121   5.5587e-02
   2_occ:   0.934  0.007  0.073 15.049  0.004  4.121   5.5587e-02
   3_bss:   0.934  0.007  0.073 15.049  0.004  4.121   5.5587e-02
   3_xyz:   1.007  0.008  0.078 15.220  0.004  4.123   6.3990e-02
   3_adp:   1.007  0.008  0.078 15.220  0.004  4.123   6.3990e-02
   3_occ:   1.007  0.008  0.078 15.220  0.004  4.123   6.3990e-02
   4_bss:   1.007  0.008  0.078 15.220  0.004  4.123   6.3990e-02
   4_xyz:   0.917  0.006  0.072 15.007  0.004  4.123   5.3976e-02
   4_adp:   0.917  0.006  0.072 15.007  0.004  4.123   5.3976e-02
   4_occ:   0.917  0.006  0.072 15.007  0.004  4.123   5.3976e-02
   5_bss:   0.917  0.006  0.072 15.007  0.004  4.123   5.3976e-02
   5_xyz:   1.072  0.010  0.084 15.288  0.005  4.127   7.2200e-02
   5_adp:   1.072  0.010  0.084 15.288  0.005  4.127   7.2200e-02
   5_occ:   1.072  0.010  0.084 15.288  0.005  4.127   7.2200e-02
   5_bss:   1.072  0.010  0.084 15.288  0.005  4.127   7.2200e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.806   2.4206e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.806   2.4206e-01
   1_xyz:   7.866  0.049  0.239 83.000  0.036  2.353   4.5210e-02
   1_adp:   7.866  0.049  0.239 83.000  0.036  2.353   4.5210e-02
   1_occ:   7.866  0.049  0.239 83.000  0.036  2.353   4.5210e-02
   2_bss:   7.866  0.049  0.239 83.000  0.036  2.353   4.5210e-02
   2_xyz:   6.941  0.036  0.214 84.310  0.037  2.394   3.7386e-02
   2_adp:   6.941  0.036  0.214 84.310  0.037  2.394   3.7386e-02
   2_occ:   6.941  0.036  0.214 84.310  0.037  2.394   3.7386e-02
   3_bss:   6.941  0.036  0.214 84.310  0.037  2.394   3.7386e-02
   3_xyz:   7.012  0.043  0.255 82.953  0.037  2.340   4.5840e-02
   3_adp:   7.012  0.043  0.255 82.953  0.037  2.340   4.5840e-02
   3_occ:   7.012  0.043  0.255 82.953  0.037  2.340   4.5840e-02
   4_bss:   7.012  0.043  0.255 82.953  0.037  2.340   4.5840e-02
   4_xyz:   6.975  0.039  0.224 82.943  0.034  2.402   3.2666e-02
   4_adp:   6.975  0.039  0.224 82.943  0.034  2.402   3.2666e-02
   4_occ:   6.975  0.039  0.224 82.943  0.034  2.402   3.2666e-02
   5_bss:   6.975  0.039  0.224 82.943  0.034  2.402   3.2666e-02
   5_xyz:   7.294  0.048  0.278 83.266  0.036  2.272   5.5913e-02
   5_adp:   7.294  0.048  0.278 83.266  0.036  2.272   5.5913e-02
   5_occ:   7.294  0.048  0.278 83.266  0.036  2.272   5.5913e-02
   5_bss:   7.294  0.048  0.278 83.266  0.036  2.272   5.5913e-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:  81.49   0.00  16.19  81.49   0.00  12.39  62.49   5.62  36.88
   1_occ:  81.49   0.00  16.19  81.49   0.00  12.39  62.49   5.62  36.88
   2_bss:  81.49   0.00  16.19  81.49   0.00  12.39  62.49   5.62  36.88
   2_xyz:  81.49   0.00  16.19  81.49   0.00  12.39  62.49   5.62  36.88
   2_adp:  79.18   1.34  16.94  79.18   1.34  12.90  69.72   5.11  38.97
   2_occ:  79.18   1.34  16.94  79.18   1.34  12.90  69.72   5.11  38.97
   3_bss:  79.18   1.34  16.94  79.18   1.34  12.90  69.72   5.11  38.97
   3_xyz:  79.18   1.34  16.94  79.18   1.34  12.90  69.72   5.11  38.97
   3_adp:  81.33   0.93  16.74  81.33   0.93  12.75  69.14   6.08  38.45
   3_occ:  81.33   0.93  16.74  81.33   0.93  12.75  69.14   6.08  38.45
   4_bss:  81.33   0.93  16.74  81.33   0.93  12.75  69.14   6.08  38.45
   4_xyz:  81.33   0.93  16.74  81.33   0.93  12.75  69.14   6.08  38.45
   4_adp:  79.37   1.44  16.26  79.37   1.44  12.53  68.12   6.16  36.56
   4_occ:  79.37   1.44  16.26  79.37   1.44  12.53  68.12   6.16  36.56
   5_bss:  79.37   1.44  16.26  79.37   1.44  12.53  68.12   6.16  36.56
   5_xyz:  79.37   1.44  16.26  79.37   1.44  12.53  68.12   6.16  36.56
   5_adp:  87.72   0.00  16.70  87.72   0.00  12.57  74.60   6.00  39.24
   5_occ:  87.72   0.00  16.70  87.72   0.00  12.57  74.60   6.00  39.24
   5_bss:  87.72   0.00  16.71  87.72   0.00  12.57  74.60   6.00  39.25
------------------------------------------------------------------------
 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:    0.518    0.015    0.164
   1_adp:    0.518    0.015    0.164
   1_occ:    0.518    0.015    0.164
   2_bss:    0.518    0.015    0.164
   2_xyz:    0.637    0.021    0.184
   2_adp:    0.637    0.021    0.184
   2_occ:    0.637    0.021    0.184
   3_bss:    0.637    0.021    0.184
   3_xyz:    0.748    0.019    0.195
   3_adp:    0.748    0.019    0.195
   3_occ:    0.748    0.019    0.195
   4_bss:    0.748    0.019    0.195
   4_xyz:    0.832    0.018    0.200
   4_adp:    0.832    0.018    0.200
   4_occ:    0.832    0.018    0.200
   5_bss:    0.832    0.018    0.200
   5_xyz:    0.863    0.005    0.204
   5_adp:    0.863    0.005    0.204
   5_occ:    0.863    0.005    0.204
   5_bss:    0.863    0.005    0.204
------------------------------------------------------------------------

CPU time actual refinement: 322.80


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_797/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_797/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_797/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_797/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_797/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 322.65 
  Macro-tasks:
    bulk solvent and scale       = 37.38  
    individual site refinement   = 129.40 
    weights calculation          = 30.63  
    collect and process          = 6.82   
    model show statistics        = 0.14   
    TOTAL for macro-tasks        = 204.37 
  Micro-tasks:
    mask                            = 0.59   
    f_calc                          = 101.51 
    alpha_beta                      = 8.35   
    target                          = 1.19   
    gradients_wrt_atomic_parameters = 110.64 
    fmodel                         = 6.88   
    r_factors                      = 0.15   
    phase_errors                   = 11.27  
    foms                           = 0.31   
    TOTAL for micro-tasks          = 240.89 
NUMBER OF MASK CALCS=  2
Time per interpreted Python bytecode instruction: 4.608 micro seconds
Total CPU time: 5.60 minutes
from_scatterers_fft:    648 calls, 101.03 s
gradients_fft:          593 calls,  97.25 s

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

# Date 2008-01-16 Time 05:41:23 PST -0800 (1200490883.28 s)
Start R-work = 0.2109, R-free = 0.2030 (no bulk solvent and anisotropic scale)
Final R-work = 0.1283, R-free = 0.1722 (no bulk solvent and anisotropic scale)

Start R-work = 0.1928, R-free = 0.1840
Final R-work = 0.1058, R-free = 0.1547