# Date 2008-01-16 Time 04:16:21 PST -0800 (1200485781.28 s)
#phil __OFF__

Command line arguments: "../249.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 13314
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 249

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

Command line parameter definitions:
  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (69.1963, 45.7567, 87.2539, 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: 3.31, per 1000 atoms: 1.17


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.1963, 45.7567, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8679 1.9526
Completeness in resolution range: 0.945461
Completeness with d_max=infinity: 0.942595

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.8679
                             d_min =   1.9526

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.1963, 45.7567, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8679 1.9526
Completeness in resolution range: 0.945461
Completeness with d_max=infinity: 0.942595

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.8684 -  4.1785 [2177/2201]  1957   220  10.1%
  bin  2:  4.1785 -  3.3289 [2084/2104]  1876   208  10.0%
  bin  3:  3.3289 -  2.9117 [2073/2092]  1868   205   9.9%
  bin  4:  2.9117 -  2.6471 [2020/2050]  1814   206  10.2%
  bin  5:  2.6471 -  2.4583 [2055/2074]  1854   201   9.8%
  bin  6:  2.4583 -  2.3139 [2011/2036]  1807   204  10.1%
  bin  7:  2.3139 -  2.1984 [2014/2042]  1815   199   9.9%
  bin  8:  2.1984 -  2.1030 [2005/2041]  1801   204  10.2%
  bin  9:  2.1030 -  2.0222 [1994/2036]  1801   193   9.7%
  bin 10:  2.0222 -  1.9526 [1156/2043]  1037   119  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_249/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.15 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.40 -     2.10: 26
        2.10 -     2.80: 796
        2.80 -     3.50: 4566
        3.50 -     4.20: 9496
        4.20 -     4.90: 13896
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  70 " - " O   HOH Z 302 "  1.402 3.040 -x+1/2,-y+1,z+1/2
  " OE1 GLN A  55 " - " O   HOH Z 403 "  1.518 3.040 -x+1,y-1/2,-z+1/2
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.681 3.040 x,y+1,z
  " O   HOH Z  61 " - " O   HOH Z 246 "  1.742 3.040 x,y+1,z
  " O   HOH Z 178 " - " O   HOH Z 401 "  1.773 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 28775 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_249/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_249/model_refine_001.geo

CPU time processing inputs: 9.28


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 69.19625 45.75675 87.2539 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4588   r_free= 0.4558   ksol= 0.00   Bsol= 0.00   scale= 0.905    |
|                                                                             |
| 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:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.273692                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8684 -  4.6607 0.99   1415  154 0.3754 0.3737      6.5737      6.5586|
|  2:  4.6607 -  3.7184 0.99   1359  154 0.3961 0.3749      6.7974       6.763|
|  3:  3.7184 -  3.2540 0.99   1330  146 0.4347 0.4119       6.685      6.6926|
|  4:  3.2540 -  2.9590 0.99   1325  150 0.4503 0.4522      6.5296      6.5426|
|  5:  2.9590 -  2.7484 0.99   1310  148 0.4901 0.4384       6.353      6.3613|
|  6:  2.7484 -  2.5872 0.99   1316  144 0.4901 0.5149      6.2711      6.1915|
|  7:  2.5872 -  2.4583 0.99   1314  144 0.4885 0.4823      6.2122      6.1595|
|  8:  2.4583 -  2.3517 0.98   1290  142 0.5160 0.5371      6.1816      6.1813|
|  9:  2.3517 -  2.2615 0.98   1294  144 0.4912 0.5002      6.1013      6.1713|
| 10:  2.2615 -  2.1837 1.00   1280  145 0.5028 0.5453      6.0896      6.0935|
| 11:  2.1837 -  2.1156 0.98   1297  146 0.5007 0.5161      6.0126      6.0375|
| 12:  2.1156 -  2.0553 0.98   1274  141 0.4860 0.4719      5.9539      5.9452|
| 13:  2.0553 -  2.0013 0.96   1261  140 0.4971 0.4947      5.8642      5.8093|
| 14:  2.0013 -  1.9526 0.43    565   61 0.5337 0.4906      5.9157      5.8069|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8684 -  4.6607  1415   154  0.69  34.70   0.82     0.76      75206.77|
|  2:  4.6607 -  3.7184  1359   154  0.69  35.81   0.91     0.81     110370.21|
|  3:  3.7184 -  3.2540  1330   146  0.59  44.94   0.93     0.78     116993.79|
|  4:  3.2540 -  2.9590  1325   150  0.50  51.72   0.92     0.69     107126.29|
|  5:  2.9590 -  2.7484  1310   148  0.44  56.74   0.90     0.63      77998.92|
|  6:  2.7484 -  2.5872  1316   144  0.43  57.58   0.90     0.60      66644.51|
|  7:  2.5872 -  2.4583  1314   144  0.41  59.13   0.93     0.57      60270.04|
|  8:  2.4583 -  2.3517  1290   142  0.38  61.76   0.92     0.55      57575.59|
|  9:  2.3517 -  2.2615  1294   144  0.36  63.01   0.94     0.53      54175.12|
| 10:  2.2615 -  2.1837  1280   145  0.38  61.88   0.95     0.55      47532.34|
| 11:  2.1837 -  2.1156  1297   146  0.36  63.09   0.97     0.57      46190.08|
| 12:  2.1156 -  2.0553  1274   141  0.38  61.29   0.99     0.59      39882.88|
| 13:  2.0553 -  2.0013  1261   140  0.38  61.87   0.95     0.60      34434.49|
| 14:  2.0013 -  1.9526   565    61  0.44  57.00   1.03     0.62      26483.44|
|alpha:            min =        0.53 max =            0.81 mean =         0.64|
|beta:             min =    26483.44 max =       116993.79 mean =     67915.67|
|figures of merit: min =        0.00 max =            1.00 mean =         0.46|
|phase err.(work): min =        0.00 max =           90.00 mean =        54.70|
|phase err.(test): min =        0.00 max =           89.95 mean =        54.87|
|-----------------------------------------------------------------------------|

============================== 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 = 12.887811             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.435   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.367051              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.501   (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 |  1.402 -  1.752:        4 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.752 -  2.101:       22 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.101 -  2.451:       45 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.451 -  2.801:      751 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.801 -  3.151:     2130 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.151 -  3.501:     2436 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.501 -  3.850:     4640 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.850 -  4.200:     4856 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.200 -  4.550:     6316 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.550 -  4.900:     7580 |
|-----------------------------------------------------------------------------|
|-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 |        0.197 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.106    4.900  1.402 |       0.730 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.451)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4588   r_free= 0.4558   ksol= 0.00   Bsol= 0.00   scale= 0.905    |
|                                                                             |
| 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:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.273692                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4495   r_free= 0.4481   ksol= 0.35   Bsol= 31.64   scale= 0.931   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.02,2.31,-0.25,0.00,-0.00,-0.00); trace/3= 0.01                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.267615                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.277300             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.233   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.185289              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.308   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4495      final r-factor (work) = 0.3636          |
| start r-factor (free) = 0.4481      final r-factor (free) = 0.4068          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 32.3882 = 10.28 * 0.50 * 6.2644 + 1.00 * 0.1975                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 31.8271 = 10.28 * 0.50 * 6.1680 + 1.00 * 0.1317                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3636      final r-factor (work) = 0.3336          |
| start r-factor (free) = 0.4068      final r-factor (free) = 0.4153          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.3170 = 1.19 * 1.00 * 6.1680 + 1.00 * 0.0061                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.2457 = 1.19 * 1.00 * 6.0947 + 1.00 * 0.0217                               |
|-----------------------------------------------------------------------------|
| number of iterations = 10      |    number of function evaluations = 14     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.451)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    71.19   17.88    None  None   None       |
|    all(noH): 2823   0      0.00    71.19   17.88    None  None   None       |
|    Sol.    : 438    0      0.00    71.19   34.61    None  None   None       |
|    Mac.    : 2385   0      0.00    63.16   14.81    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   7.119:  550   |   5:    35.595 -  42.714:  145        |
|      1:     7.119 -  14.238:  794   |   6:    42.714 -  49.833:   90        |
|      2:    14.238 -  21.357:  595   |   7:    49.833 -  56.952:   53        |
|      3:    21.357 -  28.476:  369   |   8:    56.952 -  64.071:   17        |
|      4:    28.476 -  35.595:  205   |   9:    64.071 -  71.190:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3336 r_free = 0.4153             target_work(ml) = 6.103         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3332 r_free = 0.4160             target_work(ml) = 6.103         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3332   r_free= 0.4160   ksol= 0.35   Bsol= 31.64   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.02,2.31,-0.25,0.00,-0.00,-0.00); trace/3= 0.01                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.59 A                  |
| x-ray target function (ml) for work reflections: 6.103341                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3338   r_free= 0.4134   ksol= 0.35   Bsol= 60.08   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.41,1.06,0.12,0.00,0.00,0.00); trace/3= -0.08                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.59 A                  |
| x-ray target function (ml) for work reflections: 6.103495                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.715281             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.554  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.575498              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 110.814  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3338      final r-factor (work) = 0.2731          |
| start r-factor (free) = 0.4134      final r-factor (free) = 0.3475          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 32.7954 = 10.72 * 0.50 * 6.0967 + 1.00 * 0.1317                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 32.4350 = 10.72 * 0.50 * 6.0344 + 1.00 * 0.1050                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2731      final r-factor (work) = 0.2546          |
| start r-factor (free) = 0.3475      final r-factor (free) = 0.3351          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.4913 = 0.58 * 1.00 * 6.0344 + 1.00 * 0.0185                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.4116 = 0.58 * 1.00 * 5.9075 + 1.00 * 0.0118                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.451)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    82.29   17.72    None  None   None       |
|    all(noH): 2823   0      0.00    82.29   17.72    None  None   None       |
|    Sol.    : 438    0      2.63    82.29   36.48    None  None   None       |
|    Mac.    : 2385   0      0.00    74.70   14.27    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 -   8.229:  719   |   5:    41.147 -  49.376:   96        |
|      1:     8.229 -  16.459:  968   |   6:    49.376 -  57.605:   66        |
|      2:    16.459 -  24.688:  509   |   7:    57.605 -  65.834:   35        |
|      3:    24.688 -  32.917:  250   |   8:    65.834 -  74.064:   10        |
|      4:    32.917 -  41.147:  163   |   9:    74.064 -  82.293:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2546 r_free = 0.3351             target_work(ml) = 5.892         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2545 r_free = 0.3351             target_work(ml) = 5.892         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2545   r_free= 0.3351   ksol= 0.35   Bsol= 60.08   scale= 1.030   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.41,1.06,0.12,0.00,0.00,0.00); trace/3= -0.08                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.39 A                  |
| x-ray target function (ml) for work reflections: 5.891798                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2544   r_free= 0.3341   ksol= 0.34   Bsol= 60.62   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.46,-0.13,0.32,-0.00,0.00,0.00); trace/3= -0.43                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.39 A                  |
| x-ray target function (ml) for work reflections: 5.889721                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.620879              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.214   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.393623              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 161.512  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2544      final r-factor (work) = 0.1958          |
| start r-factor (free) = 0.3341      final r-factor (free) = 0.2554          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.6126 = 7.62 * 0.50 * 5.9068 + 1.00 * 0.1050                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 22.1487 = 7.62 * 0.50 * 5.7919 + 1.00 * 0.0790                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1958      final r-factor (work) = 0.1733          |
| start r-factor (free) = 0.2554      final r-factor (free) = 0.2298          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2915 = 0.39 * 1.00 * 5.7919 + 1.00 * 0.0117                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2059 = 0.39 * 1.00 * 5.5791 + 1.00 * 0.0098                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.451)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    83.15   17.28    None  None   None       |
|    all(noH): 2823   0      0.00    83.15   17.28    None  None   None       |
|    Sol.    : 438    0      4.35    83.15   41.02    None  None   None       |
|    Mac.    : 2385   0      0.00    81.35   12.92    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 -   8.315:  740   |   5:    41.576 -  49.892:  106        |
|      1:     8.315 -  16.631: 1204   |   6:    49.892 -  58.207:  102        |
|      2:    16.631 -  24.946:  338   |   7:    58.207 -  66.522:   46        |
|      3:    24.946 -  33.261:  143   |   8:    66.522 -  74.837:   11        |
|      4:    33.261 -  41.576:  124   |   9:    74.837 -  83.153:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1733 r_free = 0.2298             target_work(ml) = 5.527         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1730 r_free = 0.2292             target_work(ml) = 5.526         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1730   r_free= 0.2292   ksol= 0.34   Bsol= 60.62   scale= 1.035   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.46,-0.13,0.32,-0.00,0.00,0.00); trace/3= -0.43                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.525729                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1727   r_free= 0.2285   ksol= 0.32   Bsol= 45.84   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.05,-1.44,-0.11,-0.00,-0.00,-0.00); trace/3= -1.20                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.23 A                  |
| x-ray target function (ml) for work reflections: 5.522704                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.221848              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.913  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.361578              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 148.265  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1727      final r-factor (work) = 0.1417          |
| start r-factor (free) = 0.2285      final r-factor (free) = 0.1920          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.0693 = 3.22 * 0.50 * 5.5808 + 1.00 * 0.0790                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.8290 = 3.22 * 0.50 * 5.4443 + 1.00 * 0.0587                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1417      final r-factor (work) = 0.1349          |
| start r-factor (free) = 0.1920      final r-factor (free) = 0.1845          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9783 = 0.36 * 1.00 * 5.4443 + 1.00 * 0.0098                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9343 = 0.36 * 1.00 * 5.3233 + 1.00 * 0.0096                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.451)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.56    88.09   17.07    None  None   None       |
|    all(noH): 2823   0      0.56    88.09   17.07    None  None   None       |
|    Sol.    : 438    0      3.75    88.09   42.27    None  None   None       |
|    Mac.    : 2385   0      0.56    86.18   12.45    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:     0.564 -   9.317: 1015   |   5:    44.330 -  53.083:  110        |
|      1:     9.317 -  18.070: 1088   |   6:    53.083 -  61.836:   88        |
|      2:    18.070 -  26.823:  239   |   7:    61.836 -  70.589:   45        |
|      3:    26.823 -  35.576:  119   |   8:    70.589 -  79.342:   10        |
|      4:    35.576 -  44.330:  103   |   9:    79.342 -  88.095:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1349 r_free = 0.1845             target_work(ml) = 5.301         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        8 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1348 r_free = 0.1842             target_work(ml) = 5.300         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1348   r_free= 0.1842   ksol= 0.32   Bsol= 45.84   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.05,-1.44,-0.11,-0.00,-0.00,-0.00); trace/3= -1.20                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.299870                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1350   r_free= 0.1840   ksol= 0.32   Bsol= 45.84   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.20,-1.85,-0.13,-0.00,-0.00,-0.00); trace/3= -1.39                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.300033                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.595301              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 125.140  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.734649              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.154  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1350      final r-factor (work) = 0.1268          |
| start r-factor (free) = 0.1840      final r-factor (free) = 0.1722          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.3052 = 1.60 * 0.50 * 5.3238 + 1.00 * 0.0587                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.2555 = 1.60 * 0.50 * 5.2762 + 1.00 * 0.0469                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1268      final r-factor (work) = 0.1245          |
| start r-factor (free) = 0.1722      final r-factor (free) = 0.1711          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8856 = 0.73 * 1.00 * 5.2762 + 1.00 * 0.0095                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8543 = 0.73 * 1.00 * 5.2323 + 1.00 * 0.0103                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.451)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.43    93.18   17.05    None  None   None       |
|    all(noH): 2823   0      0.43    93.18   17.05    None  None   None       |
|    Sol.    : 438    0      4.06    93.18   42.88    None  None   None       |
|    Mac.    : 2385   0      0.43    90.22   12.30    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:     0.430 -   9.705: 1135   |   5:    46.804 -  56.079:   95        |
|      1:     9.705 -  18.980: 1021   |   6:    56.079 -  65.354:   80        |
|      2:    18.980 -  28.255:  214   |   7:    65.354 -  74.629:   40        |
|      3:    28.255 -  37.530:  118   |   8:    74.629 -  83.904:   12        |
|      4:    37.530 -  46.804:  105   |   9:    83.904 -  93.179:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1245 r_free = 0.1711             target_work(ml) = 5.230         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1244 r_free = 0.1710             target_work(ml) = 5.230         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1244   r_free= 0.1710   ksol= 0.32   Bsol= 45.84   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.20,-1.85,-0.13,-0.00,-0.00,-0.00); trace/3= -1.39                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.229606                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8684 -  4.6607 0.99   1415  154 0.1046 0.1304      5.4251      5.5741|
|  2:  4.6607 -  3.7184 0.99   1359  154 0.0921 0.1175       5.495      5.6908|
|  3:  3.7184 -  3.2540 0.99   1330  146 0.1199 0.1554      5.5667      5.8566|
|  4:  3.2540 -  2.9590 0.99   1325  150 0.1390 0.1944      5.5519      5.7477|
|  5:  2.9590 -  2.7484 0.99   1310  148 0.1514 0.1804      5.4291      5.6178|
|  6:  2.7484 -  2.5872 0.99   1316  144 0.1369 0.2151      5.2922      5.5407|
|  7:  2.5872 -  2.4583 0.99   1314  144 0.1441 0.1788      5.2643      5.4274|
|  8:  2.4583 -  2.3517 0.98   1290  142 0.1353 0.1911      5.1879      5.4237|
|  9:  2.3517 -  2.2615 0.98   1294  144 0.1282 0.1839      5.1018      5.3692|
| 10:  2.2615 -  2.1837 1.00   1280  145 0.1219 0.1850      5.0155      5.2457|
| 11:  2.1837 -  2.1156 0.98   1297  146 0.1216 0.2002      5.0003      5.3394|
| 12:  2.1156 -  2.0553 0.98   1274  141 0.1305 0.1884      4.9718      5.2638|
| 13:  2.0553 -  2.0013 0.96   1261  140 0.1213 0.1774      4.8438      5.0309|
| 14:  2.0013 -  1.9526 0.43    565   61 0.1051 0.1696      4.7052      4.9819|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8684 -  4.6607  1415   154  0.93   9.67   0.98     0.95       7632.57|
|  2:  4.6607 -  3.7184  1359   154  0.95   8.36   1.03     1.01       9728.71|
|  3:  3.7184 -  3.2540  1330   146  0.92  12.64   1.04     1.04      12096.57|
|  4:  3.2540 -  2.9590  1325   150  0.90  15.56   1.02     0.99      12382.47|
|  5:  2.9590 -  2.7484  1310   148  0.89  17.07   1.01     0.99       9792.03|
|  6:  2.7484 -  2.5872  1316   144  0.88  17.94   0.98     0.95       8210.08|
|  7:  2.5872 -  2.4583  1314   144  0.88  17.79   1.00     0.96       7414.51|
|  8:  2.4583 -  2.3517  1290   142  0.89  17.57   1.01     0.98       6750.65|
|  9:  2.3517 -  2.2615  1294   144  0.90  16.70   1.00     0.95       5627.23|
| 10:  2.2615 -  2.1837  1280   145  0.89  16.93   1.01     0.98       5032.34|
| 11:  2.1837 -  2.1156  1297   146  0.89  17.67   1.00     0.96       4991.85|
| 12:  2.1156 -  2.0553  1274   141  0.89  17.49   1.01     1.00       4681.63|
| 13:  2.0553 -  2.0013  1261   140  0.89  17.49   1.00     0.99       3774.47|
| 14:  2.0013 -  1.9526   565    61  0.93  13.66   1.00     0.97       2717.51|
|alpha:            min =        0.95 max =            1.04 mean =         0.98|
|beta:             min =     2717.51 max =        12382.47 mean =      7433.72|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.87 mean =        15.47|
|phase err.(test): min =        0.00 max =           89.37 mean =        15.06|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1244   r_free= 0.1710   ksol= 0.31   Bsol= 45.83   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.13,-1.87,-0.03,-0.00,-0.00,-0.00); trace/3= -1.34                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.229317                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.87 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1244   r_free= 0.1710   ksol= 0.31   Bsol= 45.83   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.13,-1.87,-0.03,-0.00,-0.00,-0.00); trace/3= -1.34                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.229317                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8684 -  4.6607 0.99   1415  154 0.1044 0.1302      5.4235      5.5739|
|  2:  4.6607 -  3.7184 0.99   1359  154 0.0922 0.1176      5.4957       5.692|
|  3:  3.7184 -  3.2540 0.99   1330  146 0.1199 0.1554      5.5672      5.8569|
|  4:  3.2540 -  2.9590 0.99   1325  150 0.1390 0.1944      5.5519      5.7477|
|  5:  2.9590 -  2.7484 0.99   1310  148 0.1514 0.1804      5.4288      5.6173|
|  6:  2.7484 -  2.5872 0.99   1316  144 0.1369 0.2149      5.2917      5.5398|
|  7:  2.5872 -  2.4583 0.99   1314  144 0.1441 0.1787       5.264      5.4273|
|  8:  2.4583 -  2.3517 0.98   1290  142 0.1353 0.1910      5.1876      5.4236|
|  9:  2.3517 -  2.2615 0.98   1294  144 0.1282 0.1835      5.1018      5.3684|
| 10:  2.2615 -  2.1837 1.00   1280  145 0.1218 0.1851      5.0151      5.2464|
| 11:  2.1837 -  2.1156 0.98   1297  146 0.1215 0.2003      5.0002      5.3398|
| 12:  2.1156 -  2.0553 0.98   1274  141 0.1305 0.1883      4.9716      5.2634|
| 13:  2.0553 -  2.0013 0.96   1261  140 0.1213 0.1770       4.843      5.0293|
| 14:  2.0013 -  1.9526 0.43    565   61 0.1052 0.1694      4.7038      4.9802|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8684 -  4.6607  1415   154  0.94   9.66   0.98     0.95       7610.08|
|  2:  4.6607 -  3.7184  1359   154  0.95   8.36   1.03     1.01       9728.50|
|  3:  3.7184 -  3.2540  1330   146  0.92  12.66   1.05     1.05      12116.27|
|  4:  3.2540 -  2.9590  1325   150  0.90  15.57   1.02     1.00      12381.58|
|  5:  2.9590 -  2.7484  1310   148  0.89  17.06   1.01     0.99       9780.19|
|  6:  2.7484 -  2.5872  1316   144  0.88  17.93   0.98     0.95       8199.89|
|  7:  2.5872 -  2.4583  1314   144  0.89  17.78   1.00     0.96       7407.12|
|  8:  2.4583 -  2.3517  1290   142  0.89  17.57   1.01     0.98       6744.74|
|  9:  2.3517 -  2.2615  1294   144  0.90  16.69   1.00     0.95       5625.43|
| 10:  2.2615 -  2.1837  1280   145  0.89  16.92   1.01     0.98       5030.34|
| 11:  2.1837 -  2.1156  1297   146  0.89  17.68   1.00     0.96       4993.94|
| 12:  2.1156 -  2.0553  1274   141  0.89  17.48   1.02     1.00       4679.81|
| 13:  2.0553 -  2.0013  1261   140  0.89  17.48   1.01     1.00       3766.57|
| 14:  2.0013 -  1.9526   565    61  0.93  13.61   1.00     0.97       2705.17|
|alpha:            min =        0.95 max =            1.05 mean =         0.98|
|beta:             min =     2705.17 max =        12381.58 mean =      7429.48|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.82 mean =        15.46|
|phase err.(test): min =        0.00 max =           89.38 mean =        15.05|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.451)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.42    93.17   17.03    None  None   None       |
|    all(noH): 2823   0      0.42    93.17   17.03    None  None   None       |
|    Sol.    : 438    0      4.05    93.17   42.87    None  None   None       |
|    Mac.    : 2385   0      0.42    90.20   12.29    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:     0.417 -   9.692: 1135   |   5:    46.791 -  56.066:   95        |
|      1:     9.692 -  18.967: 1021   |   6:    56.066 -  65.341:   80        |
|      2:    18.967 -  28.242:  214   |   7:    65.341 -  74.616:   40        |
|      3:    28.242 -  37.516:  118   |   8:    74.616 -  83.891:   12        |
|      4:    37.516 -  46.791:  105   |   9:    83.891 -  93.166:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 313         
Filter by distance & map next to the model:
   mapped sites are within: 0.548 - 4.233
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 309 from: 313
   mapped sites are within: 0.757 - 4.233

peak=    7.378 closest distance to " O   HOH Z 385 " =    2.261
peak=    6.945 closest distance to " O   HOH Z 390 " =    1.174
peak=    6.400 closest distance to " O   HOH Z 422 " =    1.395
peak=    6.255 closest distance to " O   HOH Z 178 " =    1.143
peak=    6.167 closest distance to " O   HOH Z 117 " =    1.666
peak=    6.142 closest distance to " O   HOH Z 130 " =    1.236
peak=    6.026 closest distance to " O   HOH Z 431 " =    1.769
peak=    5.608 closest distance to " O   HOH Z  65 " =    1.726
peak=    5.543 closest distance to " NE2 GLN A  11 " =    1.343
peak=    5.538 closest distance to " O   HOH Z 245 " =    1.178
peak=    5.436 closest distance to " O   HOH Z 142 " =    1.797
peak=    5.368 closest distance to " O   HOH Z 287 " =    1.996
peak=    5.365 closest distance to " CG  PRO A 280 " =    1.013
peak=    5.342 closest distance to " O   HOH Z 222 " =    1.276
peak=    5.322 closest distance to " O   HOH Z 417 " =    2.752
peak=    5.193 closest distance to " O   HOH Z 126 " =    2.116
peak=    5.186 closest distance to " O   HOH Z 427 " =    1.358
peak=    5.146 closest distance to " O   HOH Z  29 " =    1.455
peak=    5.127 closest distance to " CB  ARG A 275 " =    1.094
peak=    5.072 closest distance to " CB  PRO A  54 " =    1.092
peak=    5.027 closest distance to " O   HOH Z   7 " =    1.732
peak=    4.944 closest distance to " O   HOH Z 236 " =    1.595
peak=    4.937 closest distance to " O   HOH Z 145 " =    1.639
peak=    4.901 closest distance to " O   HOH Z  78 " =    1.651
peak=    4.817 closest distance to " CG  PRO A  54 " =    1.441
peak=    4.743 closest distance to " O   HOH Z  63 " =    1.786
peak=    4.728 closest distance to " O   HOH Z 232 " =    2.289
peak=    4.702 closest distance to " O   HOH Z 423 " =    2.097
peak=    4.701 closest distance to " O   HOH Z  49 " =    1.256
peak=    4.698 closest distance to " O   HOH Z 124 " =    1.467
peak=    4.685 closest distance to " O   HOH Z 243 " =    2.548
peak=    4.669 closest distance to " CG  PRO A 213 " =    1.337
peak=    4.651 closest distance to " O   PRO A 198 " =    1.256
peak=    4.650 closest distance to " O   HOH Z 276 " =    1.355
peak=    4.603 closest distance to " O   HOH Z 427 " =    1.972
peak=    4.587 closest distance to " O   HOH Z 425 " =    1.457
peak=    4.575 closest distance to " O   HOH Z 375 " =    1.170
peak=    4.505 closest distance to " O   HOH Z   9 " =    1.495
peak=    4.440 closest distance to " O   HOH Z  39 " =    1.369
peak=    4.429 closest distance to " O   HOH Z 112 " =    1.353
peak=    4.417 closest distance to " CG  PRO A 198 " =    1.275
peak=    4.402 closest distance to " CG2 VAL A 257 " =    0.892
peak=    4.361 closest distance to " NH1AARG A 145 " =    1.225
peak=    4.361 closest distance to " CB  GLN A 223 " =    1.447
peak=    4.300 closest distance to " O   HOH Z 371 " =    1.927
peak=    4.254 closest distance to " NH2 ARG A  56 " =    2.040
peak=    4.242 closest distance to " O   HOH Z 272 " =    1.805
peak=    4.240 closest distance to " CD  ARG A  66 " =    2.344
peak=    4.236 closest distance to " CB  SER A 216 " =    1.056
peak=    4.201 closest distance to " O   HOH Z 380 " =    2.003
peak=    4.187 closest distance to " N   GLU A   2 " =    1.361
peak=    4.180 closest distance to " O   HOH Z 316 " =    3.039
peak=    4.145 closest distance to " O   HOH Z  69 " =    1.107
peak=    4.131 closest distance to " CB  ASN A 148 " =    1.394
peak=    4.066 closest distance to " O   HOH Z 392 " =    1.329
peak=    4.056 closest distance to " O   HOH Z  91 " =    2.460
peak=    4.050 closest distance to " O   HOH Z 298 " =    1.829
peak=    4.045 closest distance to " CE  LYS A 119 " =    1.342
peak=    4.022 closest distance to " NZ  LYS A 117 " =    2.865
peak=    4.015 closest distance to " O   HOH Z 293 " =    1.642
peak=    4.013 closest distance to " O   HOH Z 403 " =    1.502
peak=    4.012 closest distance to " CA  TYR A  30 " =    1.027
peak=    4.011 closest distance to " NZ  LYS A 119 " =    2.359
peak=    4.010 closest distance to " CB  THR A  31 " =    1.545
peak=    3.986 closest distance to " CB  ASN A  39 " =    0.981
peak=    3.982 closest distance to " CG2 ILE A 120 " =    1.088
peak=    3.971 closest distance to " CG  PRO A  90 " =    1.205
peak=    3.948 closest distance to " CB  ALA A 114 " =    1.026
peak=    3.945 closest distance to " O   HOH Z 371 " =    1.758
peak=    3.934 closest distance to " O   HOH Z 225 " =    1.454
peak=    3.925 closest distance to " O   HOH Z 365 " =    1.513
peak=    3.924 closest distance to " O   HOH Z   2 " =    2.017
peak=    3.895 closest distance to " O   HOH Z 418 " =    1.069
peak=    3.889 closest distance to " O   HOH Z  30 " =    1.715
peak=    3.883 closest distance to " CG  TRP A 179 " =    2.082
peak=    3.879 closest distance to " O   HOH Z 193 " =    1.662
peak=    3.878 closest distance to " CB  GLU A 277 " =    3.527
peak=    3.877 closest distance to " N   ALA A   1 " =    1.302
peak=    3.876 closest distance to " O   HOH Z 434 " =    1.252
peak=    3.875 closest distance to " CB  ARG A 190 " =    1.805
peak=    3.860 closest distance to " CB  SER A 276 " =    1.332
peak=    3.859 closest distance to " O   HOH Z 368 " =    3.686
peak=    3.857 closest distance to " O  BHOH Z  74 " =    1.296
peak=    3.855 closest distance to " O   HOH Z 352 " =    1.430
peak=    3.853 closest distance to " O   HOH Z 365 " =    2.328
peak=    3.841 closest distance to " CB  SER A  63 " =    1.276
peak=    3.835 closest distance to " CB  LYS A 117 " =    1.198
peak=    3.824 closest distance to " OG  SER A  62 " =    2.981
peak=    3.804 closest distance to " O   HOH Z 378 " =    0.989
peak=    3.804 closest distance to " CE3 TRP A 150 " =    1.042
peak=    3.788 closest distance to " CB  TRP A 266 " =    1.146
peak=    3.788 closest distance to " CD  GLN A  77 " =    1.277
peak=    3.786 closest distance to " O   HOH Z 222 " =    2.414
peak=    3.785 closest distance to " O   HOH Z 327 " =    1.693
peak=    3.777 closest distance to " O   HOH Z  44 " =    1.715
peak=    3.772 closest distance to " CB  TRP A 179 " =    1.332
peak=    3.771 closest distance to " CG2 THR A 221 " =    1.313
peak=    3.765 closest distance to " N   GLN A 278 " =    1.118
peak=    3.762 closest distance to " O   HOH Z 424 " =    1.106
peak=    3.750 closest distance to " O   HOH Z 394 " =    1.730
peak=    3.742 closest distance to " O   HOH Z  77 " =    1.104
peak=    3.736 closest distance to " CB  PHE A 130 " =    1.074
peak=    3.736 closest distance to " O   HOH Z 415 " =    1.089
peak=    3.729 closest distance to " CD1 LEU A 281 " =    0.969
peak=    3.718 closest distance to " O   HOH Z 244 " =    1.491
peak=    3.712 closest distance to " OG BSER A 164 " =    2.207
peak=    3.707 closest distance to " O   HOH Z  43 " =    1.325
peak=    3.707 closest distance to " O   HOH Z 419 " =    2.052
peak=    3.703 closest distance to " CB  SER A 273 " =    0.888
peak=    3.698 closest distance to " CB  SER A   3 " =    1.206
peak=    3.697 closest distance to " O   HOH Z 423 " =    1.976
peak=    3.695 closest distance to " ND2 ASN A 249 " =    0.854
peak=    3.695 closest distance to " O   HOH Z 105 " =    1.152
peak=    3.695 closest distance to " O   HOH Z  68 " =    1.990
peak=    3.681 closest distance to " OG BSER A  99 " =    2.347
peak=    3.675 closest distance to " O   HOH Z  88 " =    2.605
peak=    3.672 closest distance to " CZ3 TRP A 266 " =    1.209
peak=    3.672 closest distance to " O   HOH Z 411 " =    3.694
peak=    3.665 closest distance to " C   ALA A   1 " =    1.544
peak=    3.656 closest distance to " O   HOH Z 359 " =    1.478
peak=    3.653 closest distance to " O   HOH Z 425 " =    2.019
peak=    3.653 closest distance to " CB  ASN A 215 " =    1.080
peak=    3.649 closest distance to " CB  LEU A 300 " =    0.906
peak=    3.647 closest distance to " CB  GLU A 128 " =    1.006
peak=    3.644 closest distance to " CB  ALA A 160 " =    1.561
peak=    3.640 closest distance to " O   HOH Z  65 " =    1.545
peak=    3.630 closest distance to " O   HOH Z  26 " =    1.523
peak=    3.626 closest distance to " CA  LEU A 282 " =    1.133
peak=    3.624 closest distance to " O   HOH Z  59 " =    1.593
peak=    3.616 closest distance to " O   HOH Z 214 " =    2.193
peak=    3.604 closest distance to " CB  GLU A 277 " =    1.002
peak=    3.602 closest distance to " O   HOH Z 414 " =    1.424
peak=    3.601 closest distance to " O   HOH Z 344 " =    3.166
peak=    3.600 closest distance to " O   HOH Z   7 " =    3.429
peak=    3.599 closest distance to " O   HOH Z 358 " =    1.193
peak=    3.589 closest distance to " CE AMET A  47 " =    1.495
peak=    3.585 closest distance to " O   HOH Z 193 " =    1.690
peak=    3.584 closest distance to " O   HOH Z  51 " =    1.797
peak=    3.582 closest distance to " CG  GLN A  58 " =    0.954
peak=    3.574 closest distance to " O   HOH Z 158 " =    1.136
peak=    3.573 closest distance to " O   HOH Z 368 " =    1.785
peak=    3.568 closest distance to " CB  HIS A 108 " =    0.848
peak=    3.563 closest distance to " CB  GLN A 183 " =    1.129
peak=    3.559 closest distance to " CD  LYS A 166 " =    1.429
peak=    3.548 closest distance to " O   HOH Z 248 " =    1.718
peak=    3.544 closest distance to " O   HOH Z 213 " =    1.682
peak=    3.543 closest distance to " O   HOH Z 257 " =    2.115
peak=    3.541 closest distance to " CG  GLN A  11 " =    2.069
peak=    3.537 closest distance to " CG  LEU A 167 " =    1.262
peak=    3.537 closest distance to " O   HOH Z 437 " =    1.972
peak=    3.533 closest distance to " O   HOH Z 385 " =    1.533
peak=    3.533 closest distance to " CE3 TRP A 274 " =    1.351
peak=    3.526 closest distance to " CG  PRO A 243 " =    1.137
peak=    3.521 closest distance to " O   HOH Z 422 " =    2.193
peak=    3.519 closest distance to " CB  ALA A 114 " =    1.345
peak=    3.518 closest distance to " O   HOH Z  44 " =    2.810
peak=    3.517 closest distance to " CB  ASN A 142 " =    1.046
peak=    3.513 closest distance to " O   HOH Z 412 " =    1.830
peak=    3.512 closest distance to " CB  SER A  99 " =    0.940
peak=    3.511 closest distance to " O   HOH Z 261 " =    2.049
peak=    3.509 closest distance to " O   HOH Z 405 " =    1.610
peak=    3.509 closest distance to " O   HOH Z 379 " =    1.585
peak=    3.501 closest distance to " CZ  PHE A 218 " =    1.152
peak=    3.495 closest distance to " O   HOH Z 390 " =    2.466
peak=    3.488 closest distance to " O   HOH Z  92 " =    1.234
peak=    3.487 closest distance to " CB  ARG A 138 " =    0.851
peak=    3.487 closest distance to " N   ALA A   1 " =    2.708
peak=    3.482 closest distance to " CG2 VAL A 232 " =    0.975
peak=    3.480 closest distance to " O   HOH Z  61 " =    1.531
peak=    3.471 closest distance to " O   HOH Z 259 " =    2.251
peak=    3.469 closest distance to " CB  TYR A 116 " =    1.137
peak=    3.467 closest distance to " CB  VAL A 202 " =    1.716
peak=    3.466 closest distance to " OE1 GLU A   2 " =    1.574
peak=    3.463 closest distance to " O   ALA A 227 " =    2.607
peak=    3.454 closest distance to " O   HOH Z  48 " =    1.683
peak=    3.448 closest distance to " O   HOH Z 362 " =    1.753
peak=    3.444 closest distance to " O   HOH Z 139 " =    1.128
peak=    3.438 closest distance to " NH1 ARG A  14 " =    0.911
peak=    3.436 closest distance to " O   HOH Z 218 " =    1.649
peak=    3.433 closest distance to " O   HOH Z 153 " =    3.456
peak=    3.427 closest distance to " CB  SER A 210 " =    0.796
peak=    3.425 closest distance to " CD1 ILE A 263 " =    1.309
peak=    3.424 closest distance to " CG2BVAL A  41 " =    0.800
peak=    3.424 closest distance to " O   HOH Z 119 " =    4.193
peak=    3.423 closest distance to " CA  PHE A 283 " =    1.237
peak=    3.415 closest distance to " O   HOH Z 211 " =    1.009
peak=    3.415 closest distance to " O   HOH Z  80 " =    1.845
peak=    3.413 closest distance to " CB  GLU A 152 " =    1.233
peak=    3.412 closest distance to " O   HOH Z 357 " =    1.954
peak=    3.410 closest distance to " CG1 ILE A 120 " =    1.465
peak=    3.401 closest distance to " O   HOH Z 413 " =    1.584
peak=    3.399 closest distance to " O   HOH Z 128 " =    1.965
peak=    3.399 closest distance to " O   HOH Z 424 " =    2.946
peak=    3.398 closest distance to " NZ  LYS A 117 " =    1.231
peak=    3.396 closest distance to " CB  GLN A  88 " =    1.318
peak=    3.396 closest distance to " O   HOH Z 156 " =    3.444
peak=    3.394 closest distance to " CB  SER A 212 " =    1.339
peak=    3.393 closest distance to " O   HOH Z 426 " =    1.048
peak=    3.392 closest distance to " O   HOH Z 362 " =    1.712
peak=    3.391 closest distance to " CA  ARG A 195 " =    1.377
peak=    3.388 closest distance to " O   HOH Z 295 " =    1.135
peak=    3.383 closest distance to " O   HOH Z  47 " =    1.624
peak=    3.380 closest distance to " O   HOH Z 130 " =    2.033
peak=    3.373 closest distance to " O   HOH Z 172 " =    1.811
peak=    3.370 closest distance to " O   HOH Z 175 " =    2.021
peak=    3.370 closest distance to " OG1 THR A 221 " =    1.274
peak=    3.367 closest distance to " NE2 GLN A  58 " =    4.233
peak=    3.364 closest distance to " CA  ASN A 127 " =    0.963
peak=    3.361 closest distance to " O   HOH Z 416 " =    1.237
peak=    3.357 closest distance to " O   HOH Z 345 " =    1.820
peak=    3.355 closest distance to " NH2AARG A 190 " =    1.750
peak=    3.350 closest distance to " O   HOH Z   9 " =    1.914
peak=    3.349 closest distance to " CB  ASP A 191 " =    1.213
peak=    3.347 closest distance to " N   TYR A  15 " =    1.161
peak=    3.335 closest distance to " CB AVAL A  41 " =    1.153
peak=    3.333 closest distance to " N   HIS A  86 " =    1.794
peak=    3.332 closest distance to " CG  ARG A 159 " =    0.757
peak=    3.330 closest distance to " ND2BASN A 224 " =    0.900
peak=    3.327 closest distance to " O   ALA A 165 " =    1.419
peak=    3.325 closest distance to " NE1 TRP A 274 " =    1.080
peak=    3.323 closest distance to " CB  MET A  47 " =    1.121
peak=    3.321 closest distance to " CG AARG A 275 " =    1.086
peak=    3.315 closest distance to " CA  ALA A 129 " =    1.206
peak=    3.306 closest distance to " O   HOH Z 158 " =    2.610
peak=    3.305 closest distance to " O   HOH Z 431 " =    1.410
peak=    3.301 closest distance to " CB  ASN A 148 " =    1.916
peak=    3.295 closest distance to " CD2 TRP A 179 " =    1.371
peak=    3.295 closest distance to " O   HOH Z 158 " =    3.032
peak=    3.294 closest distance to " O   HOH Z 227 " =    2.072
peak=    3.289 closest distance to " CB  SER A  26 " =    1.738
peak=    3.288 closest distance to " CB  GLN A  89 " =    1.224
peak=    3.288 closest distance to " O   HOH Z 151 " =    1.491
peak=    3.286 closest distance to " CB  ASN A 110 " =    0.970
peak=    3.282 closest distance to " CB  ASN A  74 " =    1.138
peak=    3.281 closest distance to " CE  LYS A  76 " =    0.893
peak=    3.280 closest distance to " N   ARG A 156 " =    1.327
peak=    3.279 closest distance to " O   HOH Z  40 " =    1.594
peak=    3.277 closest distance to " CA  ALA A 299 " =    0.971
peak=    3.275 closest distance to " O   HOH Z 218 " =    2.049
peak=    3.274 closest distance to " CD2 TYR A 186 " =    1.001
peak=    3.273 closest distance to " O   HOH Z 272 " =    2.134
peak=    3.272 closest distance to " O   HOH Z 222 " =    1.917
peak=    3.271 closest distance to " CA  ILE A 234 " =    0.994
peak=    3.267 closest distance to " CG1 ILE A  33 " =    1.324
peak=    3.267 closest distance to " CG2 VAL A 202 " =    1.358
peak=    3.266 closest distance to " O   HOH Z 406 " =    1.520
peak=    3.261 closest distance to " C   VAL A 153 " =    1.140
peak=    3.257 closest distance to " O   HOH Z 203 " =    1.613
peak=    3.257 closest distance to " CE  MET A  40 " =    1.009
peak=    3.256 closest distance to " O   HOH Z 207 " =    2.427
peak=    3.254 closest distance to " CB  ASN A 187 " =    1.351
peak=    3.253 closest distance to " O   HOH Z  61 " =    1.532
peak=    3.251 closest distance to " CB  VAL A 265 " =    1.341
peak=    3.250 closest distance to " O   HOH Z 173 " =    2.061
peak=    3.247 closest distance to " CB  SER A  62 " =    1.064
peak=    3.240 closest distance to " CG2 ILE A 234 " =    0.810
peak=    3.239 closest distance to " O   HOH Z 386 " =    2.805
peak=    3.235 closest distance to " O   HOH Z 157 " =    1.684
peak=    3.234 closest distance to " CA  ASN A 215 " =    0.982
peak=    3.224 closest distance to " O   HOH Z 143 " =    1.213
peak=    3.224 closest distance to " CB  PRO A 243 " =    1.073
peak=    3.220 closest distance to " O   HOH Z 234 " =    3.511
peak=    3.214 closest distance to " CG  LEU A 101 " =    1.032
peak=    3.213 closest distance to " O   HOH Z  50 " =    1.700
peak=    3.212 closest distance to " CG  LYS A 119 " =    1.053
peak=    3.207 closest distance to " O   HOH Z 402 " =    1.526
peak=    3.202 closest distance to " O   HOH Z  19 " =    1.807
peak=    3.200 closest distance to " CB  ARG A 190 " =    1.144
peak=    3.200 closest distance to " O   HOH Z 421 " =    3.323
peak=    3.200 closest distance to " O   HOH Z 113 " =    1.848
peak=    3.188 closest distance to " OD2 ASP A 286 " =    2.421
peak=    3.187 closest distance to " O   HOH Z  93 " =    2.198
peak=    3.187 closest distance to " CB  ARG A 156 " =    1.152
peak=    3.185 closest distance to " O   HOH Z 353 " =    1.911
peak=    3.182 closest distance to " CB  TYR A  30 " =    1.453
peak=    3.181 closest distance to " CD1AILE A 234 " =    0.987
peak=    3.181 closest distance to " O   HOH Z 386 " =    1.373
peak=    3.180 closest distance to " CD  ARG A 159 " =    0.852
peak=    3.179 closest distance to " O   HOH Z 155 " =    1.648
peak=    3.177 closest distance to " CB  ASP A 124 " =    0.943
peak=    3.165 closest distance to " N   CYS A 260 " =    0.950
peak=    3.163 closest distance to " O   HOH Z 156 " =    3.090
peak=    3.163 closest distance to " O   HOH Z  88 " =    3.453
peak=    3.159 closest distance to " OE2 GLU A  53 " =    2.019
peak=    3.157 closest distance to " CA  LYS A 290 " =    1.371
peak=    3.156 closest distance to " N   SER A 210 " =    1.080
peak=    3.151 closest distance to " ND2 ASN A 187 " =    1.606
peak=    3.151 closest distance to " O   HOH Z 302 " =    1.413
peak=    3.151 closest distance to " N   SER A 271 " =    1.125
peak=    3.150 closest distance to " O   HOH Z 438 " =    2.060
peak=    3.145 closest distance to " O   GLY A 147 " =    1.301
peak=    3.137 closest distance to " N   THR A  42 " =    1.461
peak=    3.135 closest distance to " CA  GLU A 152 " =    1.395
peak=    3.130 closest distance to " O   HOH Z  18 " =    2.275
peak=    3.128 closest distance to " CZ  PHE A  38 " =    1.253
peak=    3.127 closest distance to " CA  ALA A  51 " =    1.051
peak=    3.126 closest distance to " O  BHOH Z 338 " =    2.302
peak=    3.125 closest distance to " CG2 VAL A 197 " =    1.032
peak=    3.124 closest distance to " O   HOH Z 150 " =    1.179
peak=    3.117 closest distance to " N   ILE A  33 " =    1.017
peak=    3.093 closest distance to " CB  GLU A 152 " =    1.432
peak=    3.084 closest distance to " O   HOH Z  40 " =    2.206
peak=    3.081 closest distance to " OG  SER A  26 " =    1.457
peak=    3.077 closest distance to " N   MET A 188 " =    1.776
peak=    3.071 closest distance to " CG2 ILE A  20 " =    1.162
peak=    3.070 closest distance to " O   HOH Z 106 " =    4.016
peak=    3.070 closest distance to " O   GLY A 302 " =    2.367
peak=    3.040 closest distance to " N   ASN A 127 " =    1.301
peak=    3.032 closest distance to " CA  MET A 105 " =    0.862

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 213         
Filter by distance & map next to the model:
   mapped sites are within: 0.640 - 5.048
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 212 from: 213
   mapped sites are within: 0.714 - 5.048

peak=   -4.703 closest distance to " O   PRO A 198 " =    1.120
peak=   -4.703 closest distance to " O   HOH Z 385 " =    1.232
peak=   -4.541 closest distance to " N   THR A 157 " =    1.541
peak=   -4.328 closest distance to " N   ALA A   1 " =    1.406
peak=   -4.320 closest distance to " CD  ARG A  14 " =    3.246
peak=   -4.155 closest distance to " O   HOH Z  60 " =    1.766
peak=   -4.133 closest distance to " O   HOH Z 313 " =    1.067
peak=   -4.125 closest distance to " O   SER A 135 " =    1.465
peak=   -4.108 closest distance to " CZ2 TRP A 274 " =    0.866
peak=   -4.096 closest distance to " O   HOH Z 131 " =    3.982
peak=   -4.048 closest distance to " O   HOH Z  69 " =    1.760
peak=   -4.040 closest distance to " OG  SER A  97 " =    2.038
peak=   -4.026 closest distance to " CZ  PHE A  59 " =    1.347
peak=   -4.014 closest distance to " O   HOH Z  39 " =    1.172
peak=   -4.013 closest distance to " O   HOH Z 425 " =    0.990
peak=   -3.988 closest distance to " CD2 TYR A 293 " =    1.873
peak=   -3.957 closest distance to " N   GLN A  58 " =    1.194
peak=   -3.955 closest distance to " O   SER A  22 " =    2.595
peak=   -3.930 closest distance to " O   ILE A  49 " =    1.639
peak=   -3.928 closest distance to " O   HOH Z 415 " =    1.166
peak=   -3.927 closest distance to " O   HOH Z  24 " =    0.990
peak=   -3.893 closest distance to " O   HOH Z 185 " =    1.821
peak=   -3.881 closest distance to " CA  GLY A  98 " =    1.637
peak=   -3.878 closest distance to " O   HOH Z 377 " =    1.954
peak=   -3.872 closest distance to " OG  SER A  63 " =    1.235
peak=   -3.832 closest distance to " O   HOH Z 351 " =    1.518
peak=   -3.826 closest distance to " CB  ALA A  43 " =    2.267
peak=   -3.815 closest distance to " O   ALA A  10 " =    1.589
peak=   -3.787 closest distance to " OD2 ASP A 171 " =    2.041
peak=   -3.768 closest distance to " O   HOH Z 196 " =    1.956
peak=   -3.764 closest distance to " CD1 LEU A 255 " =    2.857
peak=   -3.727 closest distance to " O   HOH Z 286 " =    1.829
peak=   -3.719 closest distance to " OG  SER A  32 " =    0.957
peak=   -3.698 closest distance to " CB  ASN A  45 " =    1.927
peak=   -3.697 closest distance to " CB  GLN A  55 " =    1.210
peak=   -3.694 closest distance to " CB  ALA A 248 " =    2.135
peak=   -3.691 closest distance to " OG  SER A   3 " =    1.544
peak=   -3.677 closest distance to " CG  ARG A 219 " =    2.154
peak=   -3.670 closest distance to " OG BSER A 134 " =    1.410
peak=   -3.656 closest distance to " O   HOH Z  77 " =    1.883
peak=   -3.643 closest distance to " N   ALA A  43 " =    2.612
peak=   -3.637 closest distance to " O   HOH Z 231 " =    1.786
peak=   -3.635 closest distance to " CA  HIS A 207 " =    1.250
peak=   -3.631 closest distance to " CA  GLY A 241 " =    2.195
peak=   -3.621 closest distance to " CG  LEU A  83 " =    2.212
peak=   -3.611 closest distance to " O   HOH Z 244 " =    1.437
peak=   -3.601 closest distance to " OG  SER A  63 " =    1.506
peak=   -3.586 closest distance to " CB  PRO A 243 " =    2.584
peak=   -3.583 closest distance to " O   HOH Z 364 " =    1.268
peak=   -3.579 closest distance to " O   HOH Z 266 " =    4.678
peak=   -3.576 closest distance to " CG2 ILE A  49 " =    2.735
peak=   -3.570 closest distance to " CB  ASP A 132 " =    2.402
peak=   -3.568 closest distance to " OD2 ASP A 191 " =    1.452
peak=   -3.560 closest distance to " CG  GLU A 128 " =    1.577
peak=   -3.555 closest distance to " ND2 ASN A 209 " =    1.999
peak=   -3.554 closest distance to " OE2 GLU A 152 " =    1.145
peak=   -3.547 closest distance to " O   GLU A 152 " =    1.310
peak=   -3.545 closest distance to " O   HOH Z 416 " =    0.905
peak=   -3.544 closest distance to " O   HOH Z  49 " =    1.109
peak=   -3.529 closest distance to " CE3 TRP A 274 " =    2.262
peak=   -3.528 closest distance to " O   HOH Z 147 " =    1.002
peak=   -3.527 closest distance to " CG  GLN A  58 " =    0.995
peak=   -3.526 closest distance to " O   HOH Z  28 " =    1.849
peak=   -3.524 closest distance to " CD1 ILE A 239 " =    2.487
peak=   -3.522 closest distance to " O   VAL A 125 " =    2.060
peak=   -3.520 closest distance to " O   PRO A 163 " =    1.176
peak=   -3.508 closest distance to " NH2 ARG A 219 " =    1.890
peak=   -3.505 closest distance to " O   VAL A  67 " =    2.586
peak=   -3.500 closest distance to " N   ALA A   1 " =    1.079
peak=   -3.492 closest distance to " CG  MET A 105 " =    0.970
peak=   -3.491 closest distance to " CA  GLY A 133 " =    2.030
peak=   -3.489 closest distance to " C   ALA A 158 " =    1.604
peak=   -3.487 closest distance to " O   HOH Z 288 " =    1.396
peak=   -3.483 closest distance to " O   HOH Z 100 " =    1.123
peak=   -3.480 closest distance to " O   ASP A 191 " =    1.794
peak=   -3.476 closest distance to " CE2 TYR A  30 " =    2.796
peak=   -3.474 closest distance to " CG2 ILE A  20 " =    2.721
peak=   -3.459 closest distance to " CB  ASN A  39 " =    2.267
peak=   -3.454 closest distance to " O   GLY A  80 " =    2.655
peak=   -3.448 closest distance to " CD  GLN A  77 " =    1.206
peak=   -3.440 closest distance to " CB  ALA A 114 " =    2.425
peak=   -3.437 closest distance to " CD  ARG A 156 " =    1.963
peak=   -3.433 closest distance to " CG  PRO A 243 " =    1.595
peak=   -3.431 closest distance to " O   HOH Z 298 " =    2.672
peak=   -3.428 closest distance to " ND2 ASN A 285 " =    1.937
peak=   -3.428 closest distance to " CB  ALA A 291 " =    2.233
peak=   -3.424 closest distance to " O   HOH Z 276 " =    1.457
peak=   -3.419 closest distance to " CD2 PHE A  61 " =    2.352
peak=   -3.418 closest distance to " CA  GLY A 203 " =    2.363
peak=   -3.411 closest distance to " O   HOH Z 298 " =    0.994
peak=   -3.411 closest distance to " CB  SER A 210 " =    1.086
peak=   -3.409 closest distance to " O   HOH Z 129 " =    3.804
peak=   -3.403 closest distance to " CB  ASP A  27 " =    2.416
peak=   -3.402 closest distance to " CD1 LEU A 101 " =    2.179
peak=   -3.401 closest distance to " OD1 ASN A 301 " =    1.866
peak=   -3.400 closest distance to " O   HOH Z 211 " =    1.382
peak=   -3.400 closest distance to " O   HOH Z 165 " =    2.366
peak=   -3.398 closest distance to " OG  SER A 245 " =    1.392
peak=   -3.396 closest distance to " O   ALA A 180 " =    1.108
peak=   -3.395 closest distance to " CG2 THR A  18 " =    2.826
peak=   -3.394 closest distance to " O   HOH Z 292 " =    1.500
peak=   -3.389 closest distance to " CE BMET A  47 " =    1.006
peak=   -3.386 closest distance to " O   HOH Z   1 " =    1.163
peak=   -3.384 closest distance to " O   HOH Z 359 " =    1.561
peak=   -3.383 closest distance to " CG  ARG A 219 " =    2.758
peak=   -3.366 closest distance to " O   ARG A 219 " =    1.787
peak=   -3.366 closest distance to " O   HOH Z 348 " =    1.938
peak=   -3.362 closest distance to " NH1 ARG A  56 " =    2.327
peak=   -3.360 closest distance to " OXT GLY A 302 " =    3.159
peak=   -3.359 closest distance to " O   ASP A 162 " =    1.951
peak=   -3.353 closest distance to " CD1 TRP A 179 " =    1.164
peak=   -3.350 closest distance to " OE1 GLU A 277 " =    1.973
peak=   -3.348 closest distance to " O   HOH Z 368 " =    2.382
peak=   -3.338 closest distance to " NE2 GLN A  55 " =    1.119
peak=   -3.336 closest distance to " O   TRP A  70 " =    1.306
peak=   -3.333 closest distance to " O   HOH Z  56 " =    1.974
peak=   -3.332 closest distance to " ND2 ASN A 249 " =    2.154
peak=   -3.328 closest distance to " CB  PHE A 192 " =    1.907
peak=   -3.325 closest distance to " O   HOH Z 412 " =    5.048
peak=   -3.324 closest distance to " O   HOH Z 392 " =    1.465
peak=   -3.323 closest distance to " O   VAL A 174 " =    2.300
peak=   -3.322 closest distance to " O   HOH Z 105 " =    1.268
peak=   -3.319 closest distance to " O   PHE A 218 " =    1.444
peak=   -3.319 closest distance to " CG  PHE A 283 " =    2.647
peak=   -3.317 closest distance to " CA  ILE A 263 " =    0.903
peak=   -3.315 closest distance to " O   HOH Z 231 " =    1.194
peak=   -3.312 closest distance to " N   GLN A 122 " =    1.233
peak=   -3.310 closest distance to " O   HOH Z 102 " =    1.577
peak=   -3.308 closest distance to " ND2 ASN A 187 " =    1.409
peak=   -3.301 closest distance to " O   HOH Z 407 " =    2.909
peak=   -3.300 closest distance to " CB  CYS A 201 " =    2.338
peak=   -3.300 closest distance to " CG2 THR A  52 " =    3.015
peak=   -3.296 closest distance to " N   LYS A 166 " =    1.879
peak=   -3.292 closest distance to " O   HOH Z 137 " =    1.470
peak=   -3.291 closest distance to " OE1 GLN A 183 " =    1.510
peak=   -3.288 closest distance to " O   HOH Z 198 " =    1.382
peak=   -3.287 closest distance to " CG2BVAL A  72 " =    1.668
peak=   -3.282 closest distance to " O   HOH Z 377 " =    1.288
peak=   -3.280 closest distance to " O   HOH Z 282 " =    4.878
peak=   -3.276 closest distance to " O   HOH Z  37 " =    1.454
peak=   -3.276 closest distance to " N   VAL A 232 " =    2.007
peak=   -3.275 closest distance to " CB  ASP A 132 " =    2.304
peak=   -3.274 closest distance to " O   HOH Z 158 " =    1.760
peak=   -3.269 closest distance to " O   LEU A 300 " =    2.280
peak=   -3.269 closest distance to " O   HOH Z  90 " =    2.525
peak=   -3.268 closest distance to " O   HOH Z 142 " =    0.869
peak=   -3.259 closest distance to " O   HOH Z 290 " =    0.941
peak=   -3.250 closest distance to " OD1 ASN A 148 " =    1.609
peak=   -3.246 closest distance to " O   HOH Z 251 " =    1.044
peak=   -3.246 closest distance to " OG  SER A  87 " =    1.681
peak=   -3.243 closest distance to " CG  ARG A 139 " =    2.231
peak=   -3.242 closest distance to " N   ALA A 226 " =    2.131
peak=   -3.241 closest distance to " O   LYS A  76 " =    1.221
peak=   -3.240 closest distance to " N   ASN A 127 " =    1.282
peak=   -3.235 closest distance to " O   ASN A 252 " =    0.984
peak=   -3.235 closest distance to " O   HOH Z 275 " =    1.666
peak=   -3.230 closest distance to " O   HOH Z  35 " =    2.703
peak=   -3.229 closest distance to " OD2 ASP A 270 " =    1.054
peak=   -3.226 closest distance to " NE2 GLN A 278 " =    1.544
peak=   -3.210 closest distance to " O   ARG A 145 " =    1.240
peak=   -3.201 closest distance to " O   HOH Z 374 " =    1.789
peak=   -3.201 closest distance to " CB  ALA A  10 " =    2.290
peak=   -3.200 closest distance to " CZ3 TRP A 123 " =    1.750
peak=   -3.198 closest distance to " NE  ARG A  36 " =    1.861
peak=   -3.198 closest distance to " O   HOH Z 250 " =    1.245
peak=   -3.198 closest distance to " CG  ARG A 259 " =    2.623
peak=   -3.197 closest distance to " CB  ILE A  33 " =    2.791
peak=   -3.194 closest distance to " C   GLU A   2 " =    1.698
peak=   -3.191 closest distance to " O   HOH Z 201 " =    2.126
peak=   -3.190 closest distance to " O   HOH Z 166 " =    2.423
peak=   -3.182 closest distance to " CD2 PHE A 130 " =    3.011
peak=   -3.181 closest distance to " O   ASN A 187 " =    1.317
peak=   -3.180 closest distance to " CE3 TRP A 179 " =    1.362
peak=   -3.172 closest distance to " CD  LYS A 166 " =    2.524
peak=   -3.165 closest distance to " OG BSER A 210 " =    2.431
peak=   -3.162 closest distance to " O   HOH Z 412 " =    3.181
peak=   -3.162 closest distance to " OD2 ASP A 272 " =    1.468
peak=   -3.162 closest distance to " O   HOH Z 197 " =    3.457
peak=   -3.159 closest distance to " CD  GLU A 236 " =    1.134
peak=   -3.159 closest distance to " C   ASN A 285 " =    1.857
peak=   -3.158 closest distance to " O   ALA A  34 " =    2.230
peak=   -3.157 closest distance to " O   HOH Z 213 " =    1.421
peak=   -3.153 closest distance to " CD1 LEU A   5 " =    2.379
peak=   -3.152 closest distance to " O   ILE A 106 " =    1.984
peak=   -3.152 closest distance to " O   HOH Z 337 " =    1.640
peak=   -3.146 closest distance to " OD2 ASP A  27 " =    1.422
peak=   -3.145 closest distance to " O   HOH Z 318 " =    1.710
peak=   -3.144 closest distance to " O   HOH Z  64 " =    1.077
peak=   -3.143 closest distance to " NZ  LYS A 119 " =    0.714
peak=   -3.137 closest distance to " ND2 ASN A  39 " =    1.147
peak=   -3.136 closest distance to " O   HOH Z 128 " =    2.570
peak=   -3.136 closest distance to " OD2 ASP A 171 " =    1.420
peak=   -3.132 closest distance to " CE  MET A 105 " =    2.557
peak=   -3.128 closest distance to " CG  ARG A  66 " =    1.852
peak=   -3.123 closest distance to " CG  GLU A 152 " =    1.558
peak=   -3.121 closest distance to " O   LYS A 289 " =    2.842
peak=   -3.118 closest distance to " CG  TRP A 266 " =    1.880
peak=   -3.114 closest distance to " O   HOH Z 414 " =    1.986
peak=   -3.110 closest distance to " O   HOH Z 414 " =    1.475
peak=   -3.109 closest distance to " C   HIS A 108 " =    1.288
peak=   -3.103 closest distance to " CD2 TYR A 116 " =    2.113
peak=   -3.100 closest distance to " O   HOH Z 183 " =    1.632
peak=   -3.095 closest distance to " O   HOH Z  52 " =    0.976
peak=   -3.086 closest distance to " O   HOH Z 427 " =    4.177
peak=   -3.081 closest distance to " CG2 THR A 178 " =    1.841
peak=   -3.066 closest distance to " N   ALA A 248 " =    1.534
peak=   -3.062 closest distance to " OG  SER A  87 " =    1.191
peak=   -3.058 closest distance to " CZ  PHE A  38 " =    2.421
peak=   -3.056 closest distance to " OD1 ASP A 171 " =    1.591
peak=   -3.056 closest distance to " NE2 GLN A  77 " =    1.572
peak=   -3.044 closest distance to " SD  MET A 188 " =    1.260
peak=   -3.019 closest distance to " O   HOH Z 429 " =    1.352

================= 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    :  0.4588 0.4558   6.273692e+00   6.262033e+00
   1_bss:  0.4495 0.4481   6.267615e+00   6.249473e+00
   1_xyz:  0.3636 0.4068   6.137409e+00   6.196251e+00
   1_adp:  0.3336 0.4153   6.102923e+00   6.207671e+00
   1_occ:  0.3332 0.4160   6.103341e+00   6.208687e+00
   2_bss:  0.3338 0.4134   6.103495e+00   6.208199e+00
   2_xyz:  0.2731 0.3475   5.934257e+00   6.083319e+00
   2_adp:  0.2546 0.3351   5.892041e+00   6.056573e+00
   2_occ:  0.2545 0.3351   5.891798e+00   6.056482e+00
   3_bss:  0.2544 0.3341   5.889721e+00   6.054153e+00
   3_xyz:  0.1958 0.2554   5.635114e+00   5.833255e+00
   3_adp:  0.1733 0.2298   5.527346e+00   5.743808e+00
   3_occ:  0.1730 0.2292   5.525729e+00   5.741795e+00
   4_bss:  0.1727 0.2285   5.522704e+00   5.737121e+00
   4_xyz:  0.1417 0.1920   5.343549e+00   5.576069e+00
   4_adp:  0.1349 0.1845   5.301007e+00   5.535539e+00
   4_occ:  0.1348 0.1842   5.299870e+00   5.533846e+00
   5_bss:  0.1350 0.1840   5.300033e+00   5.533120e+00
   5_xyz:  0.1268 0.1722   5.241965e+00   5.467651e+00
   5_adp:  0.1245 0.1711   5.230005e+00   5.460955e+00
   5_occ:  0.1244 0.1710   5.229606e+00   5.460333e+00
   5_bss:  0.1244 0.1710   5.229317e+00   5.460134e+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:  0.353  31.635  -2.024   2.306  -0.254   0.000  -0.000  -0.000
   1_xyz:  0.353  31.635  -2.024   2.306  -0.254   0.000  -0.000  -0.000
   1_adp:  0.353  31.635  -2.024   2.306  -0.254   0.000  -0.000  -0.000
   1_occ:  0.353  31.635  -2.024   2.306  -0.254   0.000  -0.000  -0.000
   2_bss:  0.350  60.077  -1.412   1.057   0.122   0.000   0.000   0.000
   2_xyz:  0.350  60.077  -1.412   1.057   0.122   0.000   0.000   0.000
   2_adp:  0.350  60.077  -1.412   1.057   0.122   0.000   0.000   0.000
   2_occ:  0.350  60.077  -1.412   1.057   0.122   0.000   0.000   0.000
   3_bss:  0.342  60.620  -1.462  -0.130   0.315  -0.000   0.000   0.000
   3_xyz:  0.342  60.620  -1.462  -0.130   0.315  -0.000   0.000   0.000
   3_adp:  0.342  60.620  -1.462  -0.130   0.315  -0.000   0.000   0.000
   3_occ:  0.342  60.620  -1.462  -0.130   0.315  -0.000   0.000   0.000
   4_bss:  0.318  45.842  -2.053  -1.443  -0.107  -0.000  -0.000  -0.000
   4_xyz:  0.318  45.842  -2.053  -1.443  -0.107  -0.000  -0.000  -0.000
   4_adp:  0.318  45.842  -2.053  -1.443  -0.107  -0.000  -0.000  -0.000
   4_occ:  0.318  45.842  -2.053  -1.443  -0.107  -0.000  -0.000  -0.000
   5_bss:  0.318  45.842  -2.196  -1.853  -0.134  -0.000  -0.000  -0.000
   5_xyz:  0.318  45.842  -2.196  -1.853  -0.134  -0.000  -0.000  -0.000
   5_adp:  0.318  45.842  -2.196  -1.853  -0.134  -0.000  -0.000  -0.000
   5_occ:  0.318  45.842  -2.196  -1.853  -0.134  -0.000  -0.000  -0.000
   5_bss:  0.314  45.829  -2.128  -1.871  -0.028  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  54.721 0.4623  0.6355    67924.568
   1_bss:  53.789 0.4729  0.6527    64929.018
   1_xyz:  46.932 0.5582  0.7541    51236.433
   1_adp:  48.038 0.5443  0.7384    53847.532
   1_occ:  48.212 0.5421  0.7342    54102.045
   2_bss:  47.954 0.5451  0.7370    53462.546
   2_xyz:  37.587 0.6705  0.8932    34047.180
   2_adp:  35.661 0.6935  0.9023    31641.457
   2_occ:  35.653 0.6936  0.9025    31647.142
   3_bss:  35.506 0.6952  0.8932    31377.689
   3_xyz:  25.935 0.8006  0.9837    17141.675
   3_adp:  22.785 0.8340  0.9927    13860.833
   3_occ:  22.728 0.8345  0.9926    13773.963
   4_bss:  22.610 0.8354  0.9652    13585.935
   4_xyz:  18.236 0.8777  0.9887     9397.690
   4_adp:  17.100 0.8887  0.9869     8702.512
   4_occ:  17.063 0.8890  0.9868     8662.776
   5_bss:  17.061 0.8890  0.9802     8660.338
   5_xyz:  15.635 0.9015  0.9860     7531.137
   5_adp:  15.440 0.9034  0.9809     7450.380
   5_occ:  15.429 0.9035  0.9808     7434.503
   5_bss:  15.423 0.9036  0.9822     7430.266
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.106   1.9747e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.106   1.9747e-01
   1_xyz:   1.549  0.011  0.106 15.726  0.006  4.106   1.3172e-01
   1_adp:   1.549  0.011  0.106 15.726  0.006  4.106   1.3172e-01
   1_occ:   1.549  0.011  0.106 15.726  0.006  4.106   1.3172e-01
   2_bss:   1.549  0.011  0.106 15.726  0.006  4.106   1.3172e-01
   2_xyz:   1.383  0.010  0.100 15.640  0.005  4.103   1.0500e-01
   2_adp:   1.383  0.010  0.100 15.640  0.005  4.103   1.0500e-01
   2_occ:   1.383  0.010  0.100 15.640  0.005  4.103   1.0500e-01
   3_bss:   1.383  0.010  0.100 15.640  0.005  4.103   1.0500e-01
   3_xyz:   1.185  0.009  0.082 14.963  0.004  4.107   7.9013e-02
   3_adp:   1.185  0.009  0.082 14.963  0.004  4.107   7.9013e-02
   3_occ:   1.185  0.009  0.082 14.963  0.004  4.107   7.9013e-02
   4_bss:   1.185  0.009  0.082 14.963  0.004  4.107   7.9013e-02
   4_xyz:   1.012  0.006  0.070 14.436  0.004  4.113   5.8664e-02
   4_adp:   1.012  0.006  0.070 14.436  0.004  4.113   5.8664e-02
   4_occ:   1.012  0.006  0.070 14.436  0.004  4.113   5.8664e-02
   5_bss:   1.012  0.006  0.070 14.436  0.004  4.113   5.8664e-02
   5_xyz:   0.869  0.005  0.064 14.038  0.003  4.117   4.6950e-02
   5_adp:   0.869  0.005  0.064 14.038  0.003  4.117   4.6950e-02
   5_occ:   0.869  0.005  0.064 14.038  0.003  4.117   4.6950e-02
   5_bss:   0.869  0.005  0.064 14.038  0.003  4.117   4.6950e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.402   2.3944e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.402   2.3944e-01
   1_xyz:  10.056  0.081  0.456 75.483  0.035  1.929   8.9297e-02
   1_adp:  10.056  0.081  0.456 75.483  0.035  1.929   8.9297e-02
   1_occ:  10.056  0.081  0.456 75.483  0.035  1.929   8.9297e-02
   2_bss:  10.056  0.081  0.456 75.483  0.035  1.929   8.9297e-02
   2_xyz:  10.512  0.061  0.361 82.402  0.046  2.015   1.1129e-01
   2_adp:  10.512  0.061  0.361 82.402  0.046  2.015   1.1129e-01
   2_occ:  10.512  0.061  0.361 82.402  0.046  2.015   1.1129e-01
   3_bss:  10.512  0.061  0.361 82.402  0.046  2.015   1.1129e-01
   3_xyz:   9.165  0.053  0.293 84.172  0.026  2.219   7.7501e-02
   3_adp:   9.165  0.053  0.293 84.172  0.026  2.219   7.7501e-02
   3_occ:   9.165  0.053  0.293 84.172  0.026  2.219   7.7501e-02
   4_bss:   9.165  0.053  0.293 84.172  0.026  2.219   7.7501e-02
   4_xyz:   7.584  0.049  0.209 82.332  0.023  2.358   4.2560e-02
   4_adp:   7.584  0.049  0.209 82.332  0.023  2.358   4.2560e-02
   4_occ:   7.584  0.049  0.209 82.332  0.023  2.358   4.2560e-02
   5_bss:   7.584  0.049  0.209 82.332  0.023  2.358   4.2560e-02
   5_xyz:   6.749  0.038  0.203 81.218  0.031  2.395   2.8321e-02
   5_adp:   6.749  0.038  0.203 81.218  0.031  2.395   2.8321e-02
   5_occ:   6.749  0.038  0.203 81.218  0.031  2.395   2.8321e-02
   5_bss:   6.749  0.038  0.203 81.218  0.031  2.395   2.8321e-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:  71.19   0.00  17.88  63.16   0.00  14.81  71.19   0.00  34.61
   1_occ:  71.19   0.00  17.88  63.16   0.00  14.81  71.19   0.00  34.61
   2_bss:  71.19   0.00  17.88  63.16   0.00  14.81  71.19   0.00  34.61
   2_xyz:  71.19   0.00  17.88  63.16   0.00  14.81  71.19   0.00  34.61
   2_adp:  82.29   0.00  17.72  74.70   0.00  14.27  82.29   2.63  36.48
   2_occ:  82.29   0.00  17.72  74.70   0.00  14.27  82.29   2.63  36.48
   3_bss:  82.29   0.00  17.72  74.70   0.00  14.27  82.29   2.63  36.48
   3_xyz:  82.29   0.00  17.72  74.70   0.00  14.27  82.29   2.63  36.48
   3_adp:  83.15   0.00  17.28  81.35   0.00  12.92  83.15   4.35  41.02
   3_occ:  83.15   0.00  17.28  81.35   0.00  12.92  83.15   4.35  41.02
   4_bss:  83.15   0.00  17.28  81.35   0.00  12.92  83.15   4.35  41.02
   4_xyz:  83.15   0.00  17.28  81.35   0.00  12.92  83.15   4.35  41.02
   4_adp:  88.09   0.56  17.07  86.18   0.56  12.45  88.09   3.75  42.27
   4_occ:  88.09   0.56  17.07  86.18   0.56  12.45  88.09   3.75  42.27
   5_bss:  88.09   0.56  17.07  86.18   0.56  12.45  88.09   3.75  42.27
   5_xyz:  88.09   0.56  17.07  86.18   0.56  12.45  88.09   3.75  42.27
   5_adp:  93.18   0.43  17.05  90.22   0.43  12.30  93.18   4.06  42.88
   5_occ:  93.18   0.43  17.05  90.22   0.43  12.30  93.18   4.06  42.88
   5_bss:  93.17   0.42  17.03  90.20   0.42  12.29  93.17   4.05  42.87
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.909    0.029    0.354
   1_adp:    1.909    0.029    0.354
   1_occ:    1.909    0.029    0.354
   2_bss:    1.909    0.029    0.354
   2_xyz:    1.636    0.039    0.572
   2_adp:    1.636    0.039    0.572
   2_occ:    1.636    0.039    0.572
   3_bss:    1.636    0.039    0.572
   3_xyz:    1.718    0.057    0.748
   3_adp:    1.718    0.057    0.748
   3_occ:    1.718    0.057    0.748
   4_bss:    1.718    0.057    0.748
   4_xyz:    1.816    0.084    0.796
   4_adp:    1.816    0.084    0.796
   4_occ:    1.816    0.084    0.796
   5_bss:    1.816    0.084    0.796
   5_xyz:    1.912    0.063    0.822
   5_adp:    1.912    0.063    0.822
   5_occ:    1.912    0.063    0.822
   5_bss:    1.912    0.063    0.822
------------------------------------------------------------------------

CPU time actual refinement: 330.06


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_249/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_249/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_249/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_249/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_249/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 329.91 
  Macro-tasks:
    bulk solvent and scale       = 38.90  
    individual site refinement   = 133.57 
    weights calculation          = 29.56  
    collect and process          = 6.57   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 208.70 
  Micro-tasks:
    mask                            = 2.38   
    f_calc                          = 105.70 
    alpha_beta                      = 8.51   
    target                          = 1.19   
    gradients_wrt_atomic_parameters = 113.24 
    fmodel                         = 6.49   
    r_factors                      = 0.14   
    phase_errors                   = 10.24  
    foms                           = 0.25   
    TOTAL for micro-tasks          = 248.14 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.738 micro seconds
Total CPU time: 5.72 minutes
from_scatterers_fft:    633 calls, 105.43 s
gradients_fft:          578 calls, 100.50 s

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

# Date 2008-01-16 Time 04:22:03 PST -0800 (1200486123.86 s)
Start R-work = 0.4588, R-free = 0.4558 (no bulk solvent and anisotropic scale)
Final R-work = 0.1451, R-free = 0.1867 (no bulk solvent and anisotropic scale)

Start R-work = 0.4495, R-free = 0.4481
Final R-work = 0.1244, R-free = 0.1710