# Date 2008-01-16 Time 06:14:23 PST -0800 (1200492863.27 s)
#phil __OFF__

Command line arguments: "../1065.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 9901
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1065

-------------------------------------------------------------------------------
  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: (71.3037, 47.6339, 88.1178, 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: (71.3037, 47.6339, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2391 2.03009
Completeness in resolution range: 0.981413
Completeness with d_max=infinity: 0.978276

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2391
                             d_min =   2.0301

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (71.3037, 47.6339, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2391 2.03009
Completeness in resolution range: 0.981413
Completeness with d_max=infinity: 0.978276

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2395 -  4.3431 [2096/2119]  1886   210  10.0%
  bin  2:  4.3431 -  3.4605 [2023/2043]  1821   202  10.0%
  bin  3:  3.4605 -  3.0270 [1990/2009]  1792   198   9.9%
  bin  4:  3.0270 -  2.7520 [1953/1983]  1757   196  10.0%
  bin  5:  2.7520 -  2.5557 [1970/1989]  1773   197  10.0%
  bin  6:  2.5557 -  2.4057 [1951/1976]  1754   197  10.1%
  bin  7:  2.4057 -  2.2856 [1924/1952]  1732   192  10.0%
  bin  8:  2.2856 -  2.1864 [1932/1968]  1739   193  10.0%
  bin  9:  2.1864 -  2.1025 [1923/1965]  1732   191   9.9%
  bin 10:  2.1025 -  2.0301 [1827/1956]  1644   183  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1065/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:
        1.71 -     2.35: 9
        2.35 -     2.99: 1797
        2.99 -     3.63: 4474
        3.63 -     4.26: 8902
        4.26 -     4.90: 12442
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.715 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z  42 " - " O   HOH Z 183 "  2.120 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  50 " - " O   HOH Z  95 "  2.188 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  95 " - " O   HOH Z  50 "  2.188 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 27619 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_1065/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1065/model_refine_001.geo

CPU time processing inputs: 9.83


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 71.30375 47.63395 88.1178 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4459   r_free= 0.4381   ksol= 0.00   Bsol= 0.00   scale= 0.888    |
|                                                                             |
| 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:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.248088                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2395 -  4.8437 0.99   1371  152 0.3403 0.3402      6.4816      6.4114|
|  2:  4.8437 -  3.8652 0.99   1299  146 0.3682 0.3812      6.7559      6.8004|
|  3:  3.8652 -  3.3827 0.99   1286  141 0.4097 0.3648       6.643      6.5885|
|  4:  3.3827 -  3.0762 0.99   1280  142 0.4289 0.4403      6.5089      6.4455|
|  5:  3.0762 -  2.8573 0.99   1261  141 0.4611 0.4159      6.3364      6.3024|
|  6:  2.8573 -  2.6898 0.99   1268  141 0.4727 0.4836      6.2593      6.2347|
|  7:  2.6898 -  2.5557 0.99   1264  140 0.4778 0.4782      6.2133      6.1758|
|  8:  2.5557 -  2.4450 0.98   1247  137 0.4953 0.4633      6.1849      6.1687|
|  9:  2.4450 -  2.3512 0.98   1243  141 0.5002 0.4802      6.1083      6.1326|
| 10:  2.3512 -  2.2703 1.00   1243  138 0.5147 0.4736      6.1117       6.118|
| 11:  2.2703 -  2.1995 0.97   1248  138 0.5147 0.5254      6.0323      6.0812|
| 12:  2.1995 -  2.1368 0.98   1240  139 0.5105 0.5214      5.9922      6.0391|
| 13:  2.1368 -  2.0807 0.99   1247  137 0.5086 0.4885      5.8977      5.8602|
| 14:  2.0807 -  2.0301 0.91   1133  126 0.5150 0.5427      5.8445      5.7672|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2395 -  4.8437  1371   152  0.75  29.71   0.83     0.78      55603.72|
|  2:  4.8437 -  3.8652  1299   146  0.76  29.96   0.91     0.83      82182.82|
|  3:  3.8652 -  3.3827  1286   141  0.68  37.38   0.90     0.80      87184.98|
|  4:  3.3827 -  3.0762  1280   142  0.60  43.85   0.90     0.73      80669.32|
|  5:  3.0762 -  2.8573  1261   141  0.51  50.74   0.89     0.66      65930.48|
|  6:  2.8573 -  2.6898  1268   141  0.48  53.93   0.88     0.61      61323.35|
|  7:  2.6898 -  2.5557  1264   140  0.45  56.21   0.90     0.59      56988.70|
|  8:  2.5557 -  2.4450  1247   137  0.43  57.27   0.90     0.58      53684.93|
|  9:  2.4450 -  2.3512  1243   141  0.42  58.32   0.90     0.58      49636.32|
| 10:  2.3512 -  2.2703  1243   138  0.41  59.35   0.92     0.57      45851.84|
| 11:  2.2703 -  2.1995  1248   138  0.38  61.18   0.89     0.55      44481.80|
| 12:  2.1995 -  2.1368  1240   139  0.36  63.17   0.91     0.52      42129.61|
| 13:  2.1368 -  2.0807  1247   137  0.34  64.96   0.90     0.48      37081.94|
| 14:  2.0807 -  2.0301  1133   126  0.33  65.33   0.89     0.43      29971.52|
|alpha:            min =        0.43 max =            0.83 mean =         0.63|
|beta:             min =    29971.52 max =        87184.98 mean =     56998.56|
|figures of merit: min =        0.00 max =            1.00 mean =         0.50|
|phase err.(work): min =        0.00 max =           89.97 mean =        51.88|
|phase err.(test): min =        0.00 max =           89.99 mean =        52.12|
|-----------------------------------------------------------------------------|

============================== 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 = 7.297114              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.702   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.021945              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.842   (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 |  1.715 -  2.033:        2 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.033 -  2.352:        7 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.352 -  2.670:       67 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.670 -  2.989:     1730 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.989 -  3.307:     1849 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.307 -  3.626:     2625 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.626 -  3.944:     4613 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.944 -  4.263:     4289 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.263 -  4.581:     5650 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.581 -  4.900:     6792 |
|-----------------------------------------------------------------------------|
|-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 |        0.164 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.114    4.900  1.715 |       0.160 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.478)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4459   r_free= 0.4381   ksol= 0.00   Bsol= 0.00   scale= 0.888    |
|                                                                             |
| 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:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.248088                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4387   r_free= 0.4322   ksol= 0.30   Bsol= 80.00   scale= 0.937   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.29,1.67,3.17,0.00,0.00,0.00); trace/3= 1.18                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.68 A                  |
| x-ray target function (ml) for work reflections: 6.240405                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.435019              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.453   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.083337              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.546   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4387      final r-factor (work) = 0.3107          |
| start r-factor (free) = 0.4322      final r-factor (free) = 0.3331          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.2416 = 6.44 * 0.50 * 6.2400 + 1.00 * 0.1643                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.7058 = 6.44 * 0.50 * 6.0844 + 1.00 * 0.1292                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3107      final r-factor (work) = 0.2798          |
| start r-factor (free) = 0.3331      final r-factor (free) = 0.3449          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.5974 = 1.08 * 1.00 * 6.0844 + 1.00 * 0.0060                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.4297 = 1.08 * 1.00 * 5.9176 + 1.00 * 0.0190                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.478)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    124.55  18.74    None  None   None       |
|    all(noH): 2823   0      0.00    124.55  18.74    None  None   None       |
|    Sol.    : 438    0      0.00    124.55  43.16    None  None   None       |
|    Mac.    : 2385   0      0.00    95.30   14.25    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 -  12.455: 1314   |   5:    62.275 -  74.730:   61        |
|      1:    12.455 -  24.910:  849   |   6:    74.730 -  87.185:   21        |
|      2:    24.910 -  37.365:  320   |   7:    87.185 -  99.640:   13        |
|      3:    37.365 -  49.820:  137   |   8:    99.640 - 112.095:    2        |
|      4:    49.820 -  62.275:  105   |   9:   112.095 - 124.550:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2798 r_free = 0.3449             target_work(ml) = 5.926         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2794 r_free = 0.3448             target_work(ml) = 5.926         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2794   r_free= 0.3448   ksol= 0.30   Bsol= 80.00   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.29,1.67,3.17,0.00,0.00,0.00); trace/3= 1.18                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.925825                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2783   r_free= 0.3434   ksol= 0.33   Bsol= 89.13   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.26,0.41,1.14,0.00,0.00,0.00); trace/3= 0.10                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.44 A                  |
| x-ray target function (ml) for work reflections: 5.925853                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.702203              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 92.140   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.291600              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 147.086  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2783      final r-factor (work) = 0.2152          |
| start r-factor (free) = 0.3434      final r-factor (free) = 0.2692          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.0847 = 3.70 * 0.50 * 5.9183 + 1.00 * 0.1292                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.8551 = 3.70 * 0.50 * 5.8258 + 1.00 * 0.0710                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2152      final r-factor (work) = 0.2037          |
| start r-factor (free) = 0.2692      final r-factor (free) = 0.2482          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7177 = 0.29 * 1.00 * 5.8258 + 1.00 * 0.0189                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6672 = 0.29 * 1.00 * 5.6779 + 1.00 * 0.0115                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.478)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    124.46  17.64    None  None   None       |
|    all(noH): 2823   0      0.00    124.46  17.64    None  None   None       |
|    Sol.    : 438    0      1.75    124.46  42.33    None  None   None       |
|    Mac.    : 2385   0      0.00    93.36   13.10    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 -  12.446: 1477   |   5:    62.232 -  74.679:   47        |
|      1:    12.446 -  24.893:  776   |   6:    74.679 -  87.125:   16        |
|      2:    24.893 -  37.339:  234   |   7:    87.125 -  99.571:   12        |
|      3:    37.339 -  49.786:  159   |   8:    99.571 - 112.018:    2        |
|      4:    49.786 -  62.232:   99   |   9:   112.018 - 124.464:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2037 r_free = 0.2482             target_work(ml) = 5.651         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2034 r_free = 0.2485             target_work(ml) = 5.650         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2034   r_free= 0.2485   ksol= 0.33   Bsol= 89.13   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.26,0.41,1.14,0.00,0.00,0.00); trace/3= 0.10                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.650469                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2036   r_free= 0.2483   ksol= 0.33   Bsol= 86.15   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.22,-0.15,0.66,-0.00,0.00,0.00); trace/3= -0.24                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.30 A                  |
| x-ray target function (ml) for work reflections: 5.650405                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.553322              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 99.423   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.955089              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.464  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2036      final r-factor (work) = 0.1610          |
| start r-factor (free) = 0.2483      final r-factor (free) = 0.2007          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.3199 = 2.55 * 0.50 * 5.6777 + 1.00 * 0.0714                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.1388 = 2.55 * 0.50 * 5.5436 + 1.00 * 0.0615                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1610      final r-factor (work) = 0.1480          |
| start r-factor (free) = 0.2007      final r-factor (free) = 0.1984          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 21.9372 = 3.96 * 1.00 * 5.5436 + 1.00 * 0.0117                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 21.3602 = 3.96 * 1.00 * 5.3965 + 1.00 * 0.0165                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.478)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    125.52  18.17    None  None   None       |
|    all(noH): 2823   0      0.00    125.52  18.17    None  None   None       |
|    Sol.    : 438    0      3.86    125.52  47.58    None  None   None       |
|    Mac.    : 2385   0      0.00    111.14  12.77    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.553: 1576   |   5:    62.762 -  75.315:   73        |
|      1:    12.553 -  25.105:  710   |   6:    75.315 -  87.867:   47        |
|      2:    25.105 -  37.657:  171   |   7:    87.867 - 100.420:   14        |
|      3:    37.657 -  50.210:  122   |   8:   100.420 - 112.972:    7        |
|      4:    50.210 -  62.762:  101   |   9:   112.972 - 125.525:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1480 r_free = 0.1984             target_work(ml) = 5.386         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1480 r_free = 0.1982             target_work(ml) = 5.386         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1480   r_free= 0.1982   ksol= 0.33   Bsol= 86.15   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.22,-0.15,0.66,-0.00,0.00,0.00); trace/3= -0.24                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.386050                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1486   r_free= 0.1986   ksol= 0.34   Bsol= 94.27   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.22,-0.15,0.66,-0.00,0.00,0.00); trace/3= -0.24                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.387677                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.529567              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.630  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.863198              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 125.185  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1486      final r-factor (work) = 0.1310          |
| start r-factor (free) = 0.1986      final r-factor (free) = 0.1811          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.8887 = 2.53 * 0.50 * 5.3979 + 1.00 * 0.0615                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.8122 = 2.53 * 0.50 * 5.3325 + 1.00 * 0.0678                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1310      final r-factor (work) = 0.1280          |
| start r-factor (free) = 0.1811      final r-factor (free) = 0.1767          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6193 = 0.86 * 1.00 * 5.3325 + 1.00 * 0.0164                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5672 = 0.86 * 1.00 * 5.2740 + 1.00 * 0.0147                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.478)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    128.54  17.39    None  None   None       |
|    all(noH): 2823   0      0.00    128.54  17.39    None  None   None       |
|    Sol.    : 438    0      4.04    128.54  45.97    None  None   None       |
|    Mac.    : 2385   0      0.00    112.43  12.14    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  12.854: 1713   |   5:    64.271 -  77.125:   67        |
|      1:    12.854 -  25.708:  615   |   6:    77.125 -  89.979:   33        |
|      2:    25.708 -  38.562:  165   |   7:    89.979 - 102.833:   13        |
|      3:    38.562 -  51.417:  121   |   8:   102.833 - 115.687:    5        |
|      4:    51.417 -  64.271:   89   |   9:   115.687 - 128.541:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1280 r_free = 0.1767             target_work(ml) = 5.258         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1279 r_free = 0.1767             target_work(ml) = 5.258         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1279   r_free= 0.1767   ksol= 0.34   Bsol= 94.27   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.22,-0.15,0.66,-0.00,0.00,0.00); trace/3= -0.24                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.257794                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1278   r_free= 0.1766   ksol= 0.33   Bsol= 83.79   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.99,-0.37,0.69,-0.00,0.00,0.00); trace/3= -0.22                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.257157                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.231252              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 128.594  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.759123              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 122.559  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1278      final r-factor (work) = 0.1247          |
| start r-factor (free) = 0.1766      final r-factor (free) = 0.1745          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.9512 = 2.23 * 0.50 * 5.2736 + 1.00 * 0.0678                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.9256 = 2.23 * 0.50 * 5.2470 + 1.00 * 0.0718                               |
|-----------------------------------------------------------------------------|
| number of iterations = 10      |    number of function evaluations = 11     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1247      final r-factor (work) = 0.1245          |
| start r-factor (free) = 0.1745      final r-factor (free) = 0.1737          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9979 = 0.76 * 1.00 * 5.2470 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.9907 = 0.76 * 1.00 * 5.2382 + 1.00 * 0.0142                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.478)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    129.04  16.86    None  None   None       |
|    all(noH): 2823   0      0.00    129.04  16.86    None  None   None       |
|    Sol.    : 438    0      4.04    129.04  44.75    None  None   None       |
|    Mac.    : 2385   0      0.00    112.26  11.74    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 -  12.904: 1771   |   5:    64.519 -  77.423:   55        |
|      1:    12.904 -  25.808:  573   |   6:    77.423 -  90.327:   29        |
|      2:    25.808 -  38.711:  168   |   7:    90.327 - 103.230:   11        |
|      3:    38.711 -  51.615:  117   |   8:   103.230 - 116.134:    5        |
|      4:    51.615 -  64.519:   92   |   9:   116.134 - 129.038:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1245 r_free = 0.1737             target_work(ml) = 5.236         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1244 r_free = 0.1737             target_work(ml) = 5.236         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        7 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1244   r_free= 0.1737   ksol= 0.33   Bsol= 83.79   scale= 0.982   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.99,-0.37,0.69,-0.00,0.00,0.00); trace/3= -0.22                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.236477                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2395 -  4.8437 0.99   1371  152 0.1026 0.1349      5.4122      5.5422|
|  2:  4.8437 -  3.8652 0.99   1299  146 0.0851 0.1084      5.4396      5.6205|
|  3:  3.8652 -  3.3827 0.99   1286  141 0.1136 0.1481      5.5352      5.8573|
|  4:  3.3827 -  3.0762 0.99   1280  142 0.1320 0.1856      5.5397      5.7553|
|  5:  3.0762 -  2.8573 0.99   1261  141 0.1534 0.2008      5.4736      5.6402|
|  6:  2.8573 -  2.6898 0.99   1268  141 0.1417 0.2157       5.351      5.6323|
|  7:  2.6898 -  2.5557 0.99   1264  140 0.1446 0.1793       5.288      5.4377|
|  8:  2.5557 -  2.4450 0.98   1247  137 0.1369 0.2001      5.2098       5.491|
|  9:  2.4450 -  2.3512 0.98   1243  141 0.1336 0.2007      5.1532      5.3848|
| 10:  2.3512 -  2.2703 1.00   1243  138 0.1287 0.1915      5.0909       5.323|
| 11:  2.2703 -  2.1995 0.97   1248  138 0.1309 0.1837      5.0528      5.2847|
| 12:  2.1995 -  2.1368 0.98   1240  139 0.1296 0.1982       4.991      5.3619|
| 13:  2.1368 -  2.0807 0.99   1247  137 0.1263 0.1858      4.9078      5.1273|
| 14:  2.0807 -  2.0301 0.91   1133  126 0.1192 0.1949       4.773      5.0664|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2395 -  4.8437  1371   152  0.94   9.53   0.96     0.93       7595.90|
|  2:  4.8437 -  3.8652  1299   146  0.95   8.21   0.99     0.98       9194.28|
|  3:  3.8652 -  3.3827  1286   141  0.93  11.65   1.01     1.01      11276.35|
|  4:  3.3827 -  3.0762  1280   142  0.91  14.75   1.00     0.97      11916.60|
|  5:  3.0762 -  2.8573  1261   141  0.88  18.40   0.99     0.98      11162.46|
|  6:  2.8573 -  2.6898  1268   141  0.88  18.07   0.97     0.94       8987.72|
|  7:  2.6898 -  2.5557  1264   140  0.88  17.95   0.98     0.95       7900.63|
|  8:  2.5557 -  2.4450  1247   137  0.89  17.37   0.97     0.94       6826.37|
|  9:  2.4450 -  2.3512  1243   141  0.89  17.51   0.98     0.92       6180.59|
| 10:  2.3512 -  2.2703  1243   138  0.89  17.46   0.97     0.92       5446.40|
| 11:  2.2703 -  2.1995  1248   138  0.89  17.79   0.97     0.92       5257.17|
| 12:  2.1995 -  2.1368  1240   139  0.89  17.63   0.98     0.96       4874.61|
| 13:  2.1368 -  2.0807  1247   137  0.89  17.25   0.96     0.94       4177.18|
| 14:  2.0807 -  2.0301  1133   126  0.90  16.27   0.93     0.89       3063.64|
|alpha:            min =        0.89 max =            1.01 mean =         0.95|
|beta:             min =     3063.64 max =        11916.60 mean =      7477.09|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           90.00 mean =        15.63|
|phase err.(test): min =        0.00 max =           89.41 mean =        14.95|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1243   r_free= 0.1734   ksol= 0.33   Bsol= 80.78   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.70,-0.23,0.92,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.236501                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.03 - 15.24 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1243   r_free= 0.1734   ksol= 0.33   Bsol= 80.78   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.70,-0.23,0.92,-0.00,0.00,0.00); trace/3= 0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.236501                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2395 -  4.8437 0.99   1371  152 0.1025 0.1351      5.4119      5.5429|
|  2:  4.8437 -  3.8652 0.99   1299  146 0.0850 0.1083      5.4392       5.619|
|  3:  3.8652 -  3.3827 0.99   1286  141 0.1136 0.1481      5.5351       5.858|
|  4:  3.3827 -  3.0762 0.99   1280  142 0.1321 0.1856      5.5404      5.7562|
|  5:  3.0762 -  2.8573 0.99   1261  141 0.1535 0.2009       5.474      5.6403|
|  6:  2.8573 -  2.6898 0.99   1268  141 0.1417 0.2155       5.351      5.6319|
|  7:  2.6898 -  2.5557 0.99   1264  140 0.1446 0.1795      5.2882      5.4379|
|  8:  2.5557 -  2.4450 0.98   1247  137 0.1370 0.1999        5.21      5.4908|
|  9:  2.4450 -  2.3512 0.98   1243  141 0.1335 0.2005      5.1532      5.3844|
| 10:  2.3512 -  2.2703 1.00   1243  138 0.1287 0.1918       5.091      5.3244|
| 11:  2.2703 -  2.1995 0.97   1248  138 0.1309 0.1836      5.0526      5.2848|
| 12:  2.1995 -  2.1368 0.98   1240  139 0.1295 0.1979      4.9907      5.3615|
| 13:  2.1368 -  2.0807 0.99   1247  137 0.1263 0.1857      4.9076      5.1268|
| 14:  2.0807 -  2.0301 0.91   1133  126 0.1192 0.1950       4.773       5.066|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.2395 -  4.8437  1371   152  0.94   9.54   0.96     0.93       7601.56|
|  2:  4.8437 -  3.8652  1299   146  0.95   8.21   1.00     0.98       9190.99|
|  3:  3.8652 -  3.3827  1286   141  0.93  11.65   1.02     1.01      11269.35|
|  4:  3.3827 -  3.0762  1280   142  0.91  14.76   1.00     0.98      11927.53|
|  5:  3.0762 -  2.8573  1261   141  0.88  18.40   1.00     0.98      11165.17|
|  6:  2.8573 -  2.6898  1268   141  0.88  18.07   0.98     0.95       8988.96|
|  7:  2.6898 -  2.5557  1264   140  0.88  17.95   0.99     0.96       7899.59|
|  8:  2.5557 -  2.4450  1247   137  0.89  17.36   0.99     0.95       6824.62|
|  9:  2.4450 -  2.3512  1243   141  0.89  17.52   0.99     0.93       6186.38|
| 10:  2.3512 -  2.2703  1243   138  0.89  17.46   0.99     0.93       5444.16|
| 11:  2.2703 -  2.1995  1248   138  0.89  17.79   0.98     0.93       5260.04|
| 12:  2.1995 -  2.1368  1240   139  0.89  17.62   0.99     0.97       4872.12|
| 13:  2.1368 -  2.0807  1247   137  0.89  17.25   0.98     0.96       4175.35|
| 14:  2.0807 -  2.0301  1133   126  0.90  16.26   0.95     0.90       3061.36|
|alpha:            min =        0.90 max =            1.01 mean =         0.96|
|beta:             min =     3061.36 max =        11927.53 mean =      7477.65|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.99 mean =        15.63|
|phase err.(test): min =        0.00 max =           89.34 mean =        14.96|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.478)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.06    129.10  16.92    None  None   None       |
|    all(noH): 2823   0      0.06    129.10  16.92    None  None   None       |
|    Sol.    : 438    0      4.10    129.10  44.81    None  None   None       |
|    Mac.    : 2385   0      0.06    112.32  11.79    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:     0.058 -  12.962: 1771   |   5:    64.577 -  77.481:   55        |
|      1:    12.962 -  25.866:  573   |   6:    77.481 -  90.385:   29        |
|      2:    25.866 -  38.770:  168   |   7:    90.385 - 103.288:   11        |
|      3:    38.770 -  51.673:  117   |   8:   103.288 - 116.192:    5        |
|      4:    51.673 -  64.577:   92   |   9:   116.192 - 129.096:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 326         
Filter by distance & map next to the model:
   mapped sites are within: 0.453 - 4.957
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 323 from: 326
   mapped sites are within: 0.711 - 4.957

peak=    5.958 closest distance to " O   HOH Z 210 " =    1.282
peak=    5.713 closest distance to " CB  GLN A 223 " =    1.463
peak=    4.982 closest distance to " CG  PRO A  54 " =    1.412
peak=    4.923 closest distance to " CB  SER A  63 " =    1.256
peak=    4.815 closest distance to " CB  ARG A 190 " =    1.636
peak=    4.678 closest distance to " O   HOH Z 111 " =    2.123
peak=    4.678 closest distance to " CZ  PHE A 218 " =    1.096
peak=    4.559 closest distance to " O   HOH Z 232 " =    2.253
peak=    4.556 closest distance to " O   HOH Z  49 " =    1.240
peak=    4.482 closest distance to " CD2 TRP A 179 " =    1.298
peak=    4.477 closest distance to " O   HOH Z 369 " =    2.063
peak=    4.467 closest distance to " O   HOH Z 412 " =    3.800
peak=    4.421 closest distance to " CB  GLN A 183 " =    1.244
peak=    4.380 closest distance to " CG  PRO A 198 " =    1.279
peak=    4.370 closest distance to " O   PRO A 198 " =    1.561
peak=    4.368 closest distance to " CZ3 TRP A 266 " =    1.177
peak=    4.350 closest distance to " CB  GLU A 128 " =    1.102
peak=    4.348 closest distance to " CG  PRO A 213 " =    1.245
peak=    4.315 closest distance to " CD  ARG A 269 " =    0.941
peak=    4.281 closest distance to " CA  ALA A  51 " =    0.940
peak=    4.244 closest distance to " CA  ARG A 195 " =    1.222
peak=    4.212 closest distance to " O   HOH Z 126 " =    1.660
peak=    4.205 closest distance to " O   HOH Z 425 " =    1.504
peak=    4.180 closest distance to " CB  ASP A 124 " =    0.826
peak=    4.178 closest distance to " CG  PRO A 243 " =    1.129
peak=    4.158 closest distance to " O   HOH Z 368 " =    2.330
peak=    4.157 closest distance to " CB  SER A  62 " =    0.898
peak=    4.125 closest distance to " CB  TRP A 266 " =    1.077
peak=    4.108 closest distance to " O   HOH Z  76 " =    1.204
peak=    4.070 closest distance to " CB  GLU A 277 " =    3.875
peak=    4.063 closest distance to " CB  VAL A 202 " =    1.579
peak=    4.060 closest distance to " CA  GLU A 152 " =    0.906
peak=    4.040 closest distance to " O   HOH Z  19 " =    2.144
peak=    4.029 closest distance to " O   HOH Z 298 " =    2.054
peak=    4.019 closest distance to " CA  TYR A  30 " =    0.978
peak=    4.018 closest distance to " CB  ARG A 275 " =    0.914
peak=    4.006 closest distance to " O   HOH Z  54 " =    1.113
peak=    4.006 closest distance to " CG2 THR A 221 " =    1.087
peak=    3.993 closest distance to " CB  ARG A  79 " =    1.241
peak=    3.991 closest distance to " CE1 HIS A 115 " =    1.023
peak=    3.987 closest distance to " O   HOH Z 176 " =    1.708
peak=    3.985 closest distance to " O   HOH Z  15 " =    2.300
peak=    3.976 closest distance to " O   HOH Z 214 " =    1.342
peak=    3.974 closest distance to " CZ  PHE A  38 " =    1.241
peak=    3.955 closest distance to " NE2 GLN A  11 " =    1.075
peak=    3.953 closest distance to " O   HOH Z 287 " =    1.873
peak=    3.930 closest distance to " O   SER A  87 " =    2.406
peak=    3.918 closest distance to " CA  VAL A 125 " =    1.344
peak=    3.917 closest distance to " CB  ASN A 285 " =    0.910
peak=    3.915 closest distance to " O   HOH Z 402 " =    1.516
peak=    3.907 closest distance to " CB  TYR A 169 " =    0.712
peak=    3.906 closest distance to " CG  ARG A 138 " =    1.252
peak=    3.903 closest distance to " CD  LYS A 166 " =    1.356
peak=    3.898 closest distance to " O   HOH Z  88 " =    1.953
peak=    3.888 closest distance to " O   HOH Z 141 " =    1.704
peak=    3.871 closest distance to " CD  ARG A 159 " =    0.805
peak=    3.850 closest distance to " CG AARG A 275 " =    1.222
peak=    3.824 closest distance to " O   TYR A 116 " =    1.396
peak=    3.823 closest distance to " O   HOH Z 188 " =    2.898
peak=    3.819 closest distance to " CB  PRO A  90 " =    1.205
peak=    3.819 closest distance to " O   HOH Z 394 " =    1.413
peak=    3.818 closest distance to " O   HOH Z 234 " =    3.927
peak=    3.809 closest distance to " CA  ARG A  36 " =    1.156
peak=    3.808 closest distance to " CA  ALA A 160 " =    1.015
peak=    3.805 closest distance to " O   HOH Z 265 " =    2.181
peak=    3.803 closest distance to " O   THR A 251 " =    1.181
peak=    3.796 closest distance to " O   HOH Z 285 " =    2.640
peak=    3.790 closest distance to " O   HOH Z  43 " =    1.972
peak=    3.787 closest distance to " O   HOH Z 199 " =    1.709
peak=    3.785 closest distance to " O   HOH Z 104 " =    2.479
peak=    3.783 closest distance to " CB  ASN A  39 " =    0.878
peak=    3.776 closest distance to " CA  ASP A 162 " =    1.055
peak=    3.767 closest distance to " N   SER A 164 " =    1.010
peak=    3.763 closest distance to " O   ASN A  74 " =    1.776
peak=    3.762 closest distance to " O   HOH Z  40 " =    1.747
peak=    3.761 closest distance to " O   HOH Z 193 " =    1.850
peak=    3.759 closest distance to " O   HOH Z 271 " =    2.638
peak=    3.758 closest distance to " OE1 GLN A  11 " =    2.172
peak=    3.757 closest distance to " CD  ARG A  66 " =    2.688
peak=    3.757 closest distance to " O   HOH Z 174 " =    2.334
peak=    3.739 closest distance to " O   ALA A 165 " =    1.464
peak=    3.736 closest distance to " ND2 ASN A 187 " =    1.427
peak=    3.736 closest distance to " CB  ASN A 148 " =    1.393
peak=    3.734 closest distance to " NH1AARG A 145 " =    1.203
peak=    3.732 closest distance to " O   HOH Z 133 " =    2.906
peak=    3.724 closest distance to " O   HOH Z 404 " =    1.525
peak=    3.723 closest distance to " CB  GLN A  89 " =    1.215
peak=    3.721 closest distance to " CG2 VAL A 197 " =    1.189
peak=    3.719 closest distance to " CA  ASP A 191 " =    0.866
peak=    3.709 closest distance to " N   ARG A 156 " =    1.521
peak=    3.705 closest distance to " O   HOH Z  80 " =    1.978
peak=    3.704 closest distance to " NE2 GLN A  77 " =    3.397
peak=    3.704 closest distance to " CG2BVAL A  41 " =    0.945
peak=    3.702 closest distance to " CG1 ILE A 120 " =    1.010
peak=    3.698 closest distance to " O   HOH Z 248 " =    1.623
peak=    3.693 closest distance to " O   HOH Z 346 " =    1.692
peak=    3.688 closest distance to " CB  PRO A  54 " =    0.896
peak=    3.685 closest distance to " CA  ARG A 102 " =    1.211
peak=    3.676 closest distance to " O   HOH Z  44 " =    1.942
peak=    3.674 closest distance to " O   HOH Z 427 " =    3.356
peak=    3.665 closest distance to " CG2AVAL A 121 " =    2.079
peak=    3.663 closest distance to " CD1 LEU A  96 " =    0.774
peak=    3.661 closest distance to " CA  GLU A  46 " =    0.973
peak=    3.659 closest distance to " CB  ASP A 140 " =    0.883
peak=    3.647 closest distance to " CD1 LEU A 300 " =    1.190
peak=    3.644 closest distance to " O   HOH Z 377 " =    1.309
peak=    3.640 closest distance to " CB  ASN A 142 " =    0.915
peak=    3.626 closest distance to " CB  GLN A  88 " =    1.212
peak=    3.626 closest distance to " O   HOH Z 214 " =    2.064
peak=    3.622 closest distance to " CG  GLN A  58 " =    1.058
peak=    3.614 closest distance to " CA  ALA A 100 " =    1.070
peak=    3.613 closest distance to " O   HOH Z  88 " =    3.753
peak=    3.593 closest distance to " CZ3 TRP A  85 " =    0.934
peak=    3.593 closest distance to " CG1 VAL A 153 " =    1.110
peak=    3.592 closest distance to " O   HOH Z 180 " =    2.027
peak=    3.587 closest distance to " O   HOH Z 196 " =    1.100
peak=    3.582 closest distance to " CA  MET A 105 " =    1.069
peak=    3.582 closest distance to " N   HIS A 108 " =    1.848
peak=    3.578 closest distance to " O   HOH Z 316 " =    3.101
peak=    3.578 closest distance to " O   HOH Z 261 " =    1.566
peak=    3.570 closest distance to " O   THR A 220 " =    1.123
peak=    3.567 closest distance to " CB  ASN A 187 " =    1.137
peak=    3.564 closest distance to " CB  TRP A 179 " =    1.408
peak=    3.562 closest distance to " OG BSER A 164 " =    2.365
peak=    3.559 closest distance to " O   HOH Z 433 " =    1.537
peak=    3.557 closest distance to " O   HOH Z 361 " =    3.225
peak=    3.555 closest distance to " CB  VAL A 265 " =    1.332
peak=    3.543 closest distance to " CD2 LEU A 255 " =    1.795
peak=    3.542 closest distance to " OG  SER A  28 " =    1.571
peak=    3.541 closest distance to " CE  LYS A  76 " =    0.856
peak=    3.541 closest distance to " CE1 TYR A 186 " =    1.266
peak=    3.539 closest distance to " O   HOH Z 261 " =    1.752
peak=    3.534 closest distance to " CB  ALA A  43 " =    0.942
peak=    3.531 closest distance to " CA  ASP A 124 " =    0.912
peak=    3.528 closest distance to " O   HOH Z 102 " =    1.320
peak=    3.524 closest distance to " CA  TYR A  30 " =    1.071
peak=    3.521 closest distance to " CA  ILE A 106 " =    0.862
peak=    3.518 closest distance to " O   HOH Z 417 " =    3.033
peak=    3.517 closest distance to " N   ASN A 252 " =    1.262
peak=    3.509 closest distance to " CA  ALA A  21 " =    1.326
peak=    3.506 closest distance to " O   HOH Z 131 " =    2.499
peak=    3.506 closest distance to " OG  SER A 245 " =    1.686
peak=    3.505 closest distance to " OE1 GLN A  88 " =    0.857
peak=    3.504 closest distance to " O   HOH Z 134 " =    1.328
peak=    3.502 closest distance to " CB  SER A  62 " =    0.940
peak=    3.498 closest distance to " O   HOH Z 258 " =    1.970
peak=    3.494 closest distance to " CA  GLY A 211 " =    1.354
peak=    3.493 closest distance to " O   HOH Z 207 " =    1.220
peak=    3.493 closest distance to " NZ  LYS A 117 " =    2.930
peak=    3.492 closest distance to " O   HOH Z 406 " =    1.597
peak=    3.483 closest distance to " CA  ALA A 154 " =    1.064
peak=    3.482 closest distance to " O   ALA A 158 " =    1.236
peak=    3.477 closest distance to " CA  ALA A 295 " =    1.072
peak=    3.469 closest distance to " O   HOH Z  78 " =    1.730
peak=    3.468 closest distance to " CD ALYS A 290 " =    0.998
peak=    3.466 closest distance to " O   HOH Z 298 " =    2.474
peak=    3.461 closest distance to " CG  GLN A  11 " =    1.190
peak=    3.461 closest distance to " O   HOH Z 290 " =    1.207
peak=    3.458 closest distance to " O   ASP A 124 " =    1.243
peak=    3.458 closest distance to " O   HOH Z 171 " =    4.031
peak=    3.456 closest distance to " CD1 LEU A   5 " =    1.254
peak=    3.455 closest distance to " N   ASN A  39 " =    1.332
peak=    3.450 closest distance to " O   HOH Z 423 " =    1.786
peak=    3.448 closest distance to " O   HOH Z 383 " =    2.190
peak=    3.448 closest distance to " O   HOH Z 192 " =    1.750
peak=    3.447 closest distance to " O  BHOH Z 338 " =    2.363
peak=    3.447 closest distance to " O   HOH Z 421 " =    1.677
peak=    3.443 closest distance to " CA  ARG A 156 " =    1.105
peak=    3.440 closest distance to " O   HOH Z 139 " =    4.914
peak=    3.437 closest distance to " NH2AARG A 145 " =    1.113
peak=    3.432 closest distance to " CA  SER A  87 " =    0.985
peak=    3.431 closest distance to " CB  GLU A  37 " =    0.866
peak=    3.427 closest distance to " O   PRO A 213 " =    1.417
peak=    3.421 closest distance to " CA  ASP A 191 " =    1.091
peak=    3.421 closest distance to " O   HOH Z 284 " =    3.133
peak=    3.419 closest distance to " CA  ALA A 291 " =    0.817
peak=    3.418 closest distance to " CA  GLY A 196 " =    0.972
peak=    3.417 closest distance to " O   HOH Z  63 " =    1.764
peak=    3.411 closest distance to " OD2 ASP A 298 " =    3.848
peak=    3.409 closest distance to " CB  LEU A 228 " =    1.055
peak=    3.408 closest distance to " CZ  PHE A 192 " =    0.982
peak=    3.406 closest distance to " CB  PRO A  54 " =    1.366
peak=    3.406 closest distance to " O   HOH Z 145 " =    1.218
peak=    3.405 closest distance to " O   THR A 294 " =    1.492
peak=    3.400 closest distance to " O   ASP A 200 " =    1.698
peak=    3.396 closest distance to " CA  ARG A 139 " =    1.421
peak=    3.396 closest distance to " CB  SER A 141 " =    1.148
peak=    3.395 closest distance to " O   HOH Z  78 " =    2.266
peak=    3.393 closest distance to " CG1 ILE A  33 " =    1.190
peak=    3.393 closest distance to " CG  GLU A  37 " =    0.965
peak=    3.393 closest distance to " O   HOH Z 366 " =    2.869
peak=    3.390 closest distance to " CA  MET A  40 " =    1.192
peak=    3.382 closest distance to " O   HOH Z  32 " =    1.837
peak=    3.381 closest distance to " N   VAL A 126 " =    1.560
peak=    3.374 closest distance to " CB  LEU A  83 " =    0.798
peak=    3.373 closest distance to " CB  SER A   3 " =    1.633
peak=    3.358 closest distance to " O   HOH Z 279 " =    2.404
peak=    3.351 closest distance to " O   HOH Z 389 " =    1.966
peak=    3.346 closest distance to " CB  PRO A 198 " =    1.026
peak=    3.343 closest distance to " O   HOH Z 394 " =    3.903
peak=    3.340 closest distance to " O   HOH Z 325 " =    2.272
peak=    3.340 closest distance to " O   HOH Z 353 " =    2.666
peak=    3.336 closest distance to " CG  LYS A  76 " =    1.139
peak=    3.335 closest distance to " CE3 TRP A  85 " =    1.009
peak=    3.333 closest distance to " N   ASN A 127 " =    1.230
peak=    3.331 closest distance to " N   TYR A  15 " =    0.785
peak=    3.329 closest distance to " CB  ALA A 114 " =    0.731
peak=    3.325 closest distance to " O   HOH Z 403 " =    1.567
peak=    3.318 closest distance to " O   PHE A 192 " =    1.473
peak=    3.315 closest distance to " CA  ASN A 217 " =    1.282
peak=    3.314 closest distance to " O   HOH Z 134 " =    2.800
peak=    3.313 closest distance to " O   HOH Z 361 " =    2.559
peak=    3.311 closest distance to " OD1 ASN A 217 " =    1.468
peak=    3.310 closest distance to " O   HOH Z 247 " =    1.474
peak=    3.309 closest distance to " CG  LEU A 167 " =    1.073
peak=    3.309 closest distance to " O   HOH Z 126 " =    2.202
peak=    3.306 closest distance to " CB  ASN A  45 " =    0.989
peak=    3.305 closest distance to " O   HOH Z 294 " =    1.519
peak=    3.301 closest distance to " O   HOH Z 285 " =    1.927
peak=    3.297 closest distance to " O   HOH Z 117 " =    2.075
peak=    3.295 closest distance to " CB  MET A  40 " =    0.825
peak=    3.295 closest distance to " O   ASP A 191 " =    1.440
peak=    3.293 closest distance to " O   HOH Z 213 " =    1.864
peak=    3.290 closest distance to " O   HOH Z 130 " =    1.092
peak=    3.290 closest distance to " N   TYR A 247 " =    1.108
peak=    3.287 closest distance to " CA  GLN A  88 " =    1.473
peak=    3.285 closest distance to " O   HOH Z 391 " =    3.083
peak=    3.278 closest distance to " O   HOH Z  21 " =    1.853
peak=    3.276 closest distance to " ND2 ASN A  69 " =    1.228
peak=    3.273 closest distance to " O   HOH Z 146 " =    1.488
peak=    3.267 closest distance to " O   HOH Z 272 " =    1.936
peak=    3.266 closest distance to " O   THR A 182 " =    1.507
peak=    3.263 closest distance to " CB  GLU A 152 " =    1.101
peak=    3.259 closest distance to " O   HOH Z  85 " =    2.119
peak=    3.259 closest distance to " CD  GLN A  58 " =    1.128
peak=    3.259 closest distance to " CD  ARG A 195 " =    1.023
peak=    3.254 closest distance to " CG2 THR A  29 " =    1.387
peak=    3.253 closest distance to " NE2 GLN A  58 " =    4.781
peak=    3.252 closest distance to " O   HOH Z  20 " =    1.661
peak=    3.252 closest distance to " O   HOH Z 124 " =    2.013
peak=    3.251 closest distance to " NH1 ARG A  14 " =    1.014
peak=    3.251 closest distance to " O   HOH Z 184 " =    1.831
peak=    3.249 closest distance to " CA  TYR A 116 " =    1.327
peak=    3.249 closest distance to " O   HOH Z 132 " =    3.050
peak=    3.246 closest distance to " O   HOH Z 148 " =    3.418
peak=    3.246 closest distance to " O   HOH Z  48 " =    1.631
peak=    3.246 closest distance to " O  BHOH Z  74 " =    1.236
peak=    3.246 closest distance to " O   HOH Z 359 " =    1.700
peak=    3.244 closest distance to " CB  MET A 105 " =    1.037
peak=    3.236 closest distance to " CB  TYR A 116 " =    1.181
peak=    3.235 closest distance to " CB  MET A  47 " =    0.921
peak=    3.227 closest distance to " O   HOH Z 357 " =    2.057
peak=    3.227 closest distance to " OE1 GLN A 223 " =    2.488
peak=    3.227 closest distance to " CD  ARG A  66 " =    2.259
peak=    3.223 closest distance to " OE1 GLN A 223 " =    3.363
peak=    3.221 closest distance to " NH2 ARG A 156 " =    1.165
peak=    3.215 closest distance to " CG2 THR A 220 " =    0.907
peak=    3.206 closest distance to " CG  MET A 185 " =    1.322
peak=    3.205 closest distance to " O   HOH Z 250 " =    1.274
peak=    3.205 closest distance to " NH2BARG A 145 " =    2.172
peak=    3.204 closest distance to " O   HOH Z 408 " =    3.359
peak=    3.204 closest distance to " O   HOH Z 313 " =    1.777
peak=    3.201 closest distance to " NH1 ARG A 138 " =    0.988
peak=    3.193 closest distance to " O   HOH Z 106 " =    3.980
peak=    3.193 closest distance to " O   HOH Z   1 " =    2.581
peak=    3.191 closest distance to " NE  ARG A 138 " =    1.191
peak=    3.189 closest distance to " O   HOH Z 422 " =    2.611
peak=    3.189 closest distance to " CB  ASN A 187 " =    1.498
peak=    3.187 closest distance to " OE1 GLU A   2 " =    1.534
peak=    3.187 closest distance to " O   HOH Z 371 " =    3.081
peak=    3.186 closest distance to " O   HOH Z  54 " =    1.230
peak=    3.183 closest distance to " CB  SER A 216 " =    0.972
peak=    3.182 closest distance to " CG1 VAL A 257 " =    1.254
peak=    3.174 closest distance to " CB  ALA A 248 " =    1.409
peak=    3.172 closest distance to " O   HOH Z  88 " =    2.864
peak=    3.168 closest distance to " CA  GLN A 223 " =    0.903
peak=    3.167 closest distance to " O   HOH Z 405 " =    4.185
peak=    3.165 closest distance to " CB  VAL A 257 " =    0.892
peak=    3.161 closest distance to " CG2 VAL A 257 " =    0.711
peak=    3.160 closest distance to " O   HOH Z 193 " =    2.261
peak=    3.159 closest distance to " CB  ILE A 199 " =    1.155
peak=    3.158 closest distance to " O   HOH Z 197 " =    1.982
peak=    3.153 closest distance to " O   HOH Z 142 " =    1.549
peak=    3.149 closest distance to " NH1 ARG A  56 " =    1.286
peak=    3.148 closest distance to " O   HOH Z 273 " =    1.056
peak=    3.148 closest distance to " CB  SER A 212 " =    1.096
peak=    3.146 closest distance to " O   HOH Z 203 " =    1.795
peak=    3.146 closest distance to " CD1 TRP A 266 " =    1.200
peak=    3.145 closest distance to " O   HOH Z 114 " =    1.276
peak=    3.144 closest distance to " CA  ALA A 233 " =    1.583
peak=    3.143 closest distance to " OG  SER A  22 " =    2.851
peak=    3.140 closest distance to " CB  ALA A   1 " =    4.957
peak=    3.139 closest distance to " CB  ARG A 156 " =    1.042
peak=    3.135 closest distance to " CG2 VAL A 268 " =    1.161
peak=    3.133 closest distance to " CG  GLN A  77 " =    0.858
peak=    3.130 closest distance to " CD1 ILE A 120 " =    0.848
peak=    3.125 closest distance to " O   HOH Z 344 " =    3.173
peak=    3.125 closest distance to " CE1 PHE A 225 " =    0.996
peak=    3.123 closest distance to " O   HOH Z 201 " =    2.762
peak=    3.122 closest distance to " ND1 HIS A  81 " =    1.714
peak=    3.117 closest distance to " O   HOH Z  63 " =    2.234
peak=    3.108 closest distance to " O   HOH Z 421 " =    2.264
peak=    3.105 closest distance to " CB  GLN A 103 " =    0.899
peak=    3.103 closest distance to " CB  ILE A 120 " =    1.341
peak=    3.103 closest distance to " CG2 ILE A 234 " =    1.023
peak=    3.101 closest distance to " O   ASP A 124 " =    1.802
peak=    3.096 closest distance to " N   GLU A  44 " =    1.138
peak=    3.094 closest distance to " OD1 ASN A  69 " =    2.853
peak=    3.094 closest distance to " CB  PHE A 283 " =    0.786
peak=    3.092 closest distance to " CZ3 TRP A 274 " =    4.503
peak=    3.087 closest distance to " CG2 ILE A  20 " =    1.253
peak=    3.081 closest distance to " CA  LYS A 166 " =    1.424
peak=    3.073 closest distance to " O   HOH Z 403 " =    1.342
peak=    3.071 closest distance to " O   HOH Z 313 " =    1.642
peak=    3.067 closest distance to " N   GLU A 152 " =    1.521
peak=    3.055 closest distance to " CD1 ILE A 199 " =    0.960
peak=    3.051 closest distance to " CB  ARG A 138 " =    1.006
peak=    3.051 closest distance to " O   HOH Z 291 " =    1.427
peak=    3.049 closest distance to " N   PHE A 130 " =    1.259
peak=    3.043 closest distance to " CB  ARG A 102 " =    0.760
peak=    3.041 closest distance to " O   THR A 251 " =    2.082
peak=    3.038 closest distance to " O   HOH Z 365 " =    3.040
peak=    3.031 closest distance to " CD1 LEU A  96 " =    1.305

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 214         
Filter by distance & map next to the model:
   mapped sites are within: 0.568 - 5.853
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 213 from: 214
   mapped sites are within: 0.871 - 5.853

peak=   -4.861 closest distance to " CG1 VAL A 250 " =    2.696
peak=   -4.572 closest distance to " O   HOH Z   5 " =    1.613
peak=   -4.424 closest distance to " O   PRO A 198 " =    1.401
peak=   -4.378 closest distance to " O   HOH Z 128 " =    2.796
peak=   -4.367 closest distance to " CD  GLN A  88 " =    0.924
peak=   -4.253 closest distance to " CD  GLN A  58 " =    0.884
peak=   -4.250 closest distance to " CG  ARG A 269 " =    2.338
peak=   -4.224 closest distance to " CB  PRO A 243 " =    2.763
peak=   -4.221 closest distance to " O   HOH Z 166 " =    1.454
peak=   -4.184 closest distance to " CD1 PHE A  59 " =    2.028
peak=   -4.180 closest distance to " CE2 PHE A  61 " =    2.724
peak=   -4.159 closest distance to " C   ASN A 285 " =    2.448
peak=   -4.139 closest distance to " CD  GLN A 223 " =    1.436
peak=   -4.135 closest distance to " CD2 TYR A 293 " =    1.851
peak=   -4.125 closest distance to " O   HOH Z 411 " =    5.450
peak=   -4.124 closest distance to " O   HOH Z 196 " =    2.425
peak=   -4.115 closest distance to " N   ALA A  43 " =    2.719
peak=   -4.103 closest distance to " CD  ARG A  14 " =    3.430
peak=   -4.069 closest distance to " O   HOH Z 418 " =    1.125
peak=   -4.060 closest distance to " CD  ARG A 156 " =    2.144
peak=   -4.018 closest distance to " O   HOH Z 183 " =    1.206
peak=   -4.014 closest distance to " CA  ASP A 298 " =    1.096
peak=   -4.009 closest distance to " OD1 ASN A 148 " =    1.361
peak=   -3.960 closest distance to " O   HOH Z 368 " =    1.879
peak=   -3.931 closest distance to " O   HOH Z 341 " =    0.944
peak=   -3.910 closest distance to " O   HOH Z   6 " =    1.309
peak=   -3.896 closest distance to " CG  GLN A  11 " =    1.386
peak=   -3.895 closest distance to " CG1 VAL A 112 " =    2.610
peak=   -3.869 closest distance to " CG2 ILE A  49 " =    2.841
peak=   -3.863 closest distance to " CG  MET A 105 " =    0.964
peak=   -3.851 closest distance to " O   VAL A  67 " =    2.689
peak=   -3.833 closest distance to " O   HOH Z 211 " =    1.093
peak=   -3.829 closest distance to " CG  GLN A  58 " =    1.017
peak=   -3.829 closest distance to " CA  GLY A 241 " =    2.327
peak=   -3.809 closest distance to " O   HOH Z  73 " =    2.399
peak=   -3.800 closest distance to " OXT GLY A 302 " =    3.205
peak=   -3.791 closest distance to " NE2 GLN A 194 " =    2.022
peak=   -3.789 closest distance to " O   HOH Z 377 " =    2.089
peak=   -3.783 closest distance to " O   HOH Z 133 " =    1.364
peak=   -3.769 closest distance to " OE1 GLN A  88 " =    1.025
peak=   -3.767 closest distance to " CA  GLY A 241 " =    3.340
peak=   -3.766 closest distance to " OG  SER A  97 " =    2.159
peak=   -3.749 closest distance to " CA  GLU A 277 " =    1.280
peak=   -3.748 closest distance to " CA  GLY A 241 " =    3.039
peak=   -3.742 closest distance to " O   HOH Z 103 " =    1.918
peak=   -3.735 closest distance to " CA  GLY A 241 " =    3.169
peak=   -3.704 closest distance to " O   HOH Z 114 " =    0.871
peak=   -3.697 closest distance to " O   HOH Z 185 " =    2.437
peak=   -3.683 closest distance to " O   HOH Z 111 " =    1.532
peak=   -3.681 closest distance to " CE3 TRP A  70 " =    1.972
peak=   -3.665 closest distance to " O   HOH Z  39 " =    0.908
peak=   -3.661 closest distance to " CD1 LEU A 101 " =    2.467
peak=   -3.639 closest distance to " O   HOH Z 394 " =    1.652
peak=   -3.633 closest distance to " CB  ALA A 291 " =    2.457
peak=   -3.624 closest distance to " CD1 PHE A 130 " =    2.416
peak=   -3.613 closest distance to " O   ALA A  34 " =    2.668
peak=   -3.599 closest distance to " CE BMET A  47 " =    1.994
peak=   -3.598 closest distance to " O   HOH Z 377 " =    0.972
peak=   -3.597 closest distance to " CG2 THR A 221 " =    2.308
peak=   -3.593 closest distance to " O   HOH Z  78 " =    2.049
peak=   -3.589 closest distance to " O   HOH Z 407 " =    3.697
peak=   -3.585 closest distance to " O   SER A 210 " =    1.885
peak=   -3.583 closest distance to " CB  ALA A 129 " =    2.480
peak=   -3.576 closest distance to " CD2 PHE A  61 " =    2.217
peak=   -3.576 closest distance to " CE3 TRP A 150 " =    2.158
peak=   -3.573 closest distance to " O   HOH Z 150 " =    1.567
peak=   -3.571 closest distance to " O   HOH Z 154 " =    1.364
peak=   -3.569 closest distance to " O   HOH Z  52 " =    1.586
peak=   -3.567 closest distance to " N   ILE A 120 " =    0.987
peak=   -3.563 closest distance to " OD2 ASP A 171 " =    1.881
peak=   -3.558 closest distance to " C   HIS A 108 " =    1.005
peak=   -3.555 closest distance to " CE  MET A  93 " =    1.743
peak=   -3.552 closest distance to " CG2 VAL A 189 " =    2.178
peak=   -3.546 closest distance to " CZ  PHE A 155 " =    1.243
peak=   -3.532 closest distance to " O   SER A 276 " =    1.823
peak=   -3.530 closest distance to " NH2 ARG A  79 " =    1.615
peak=   -3.525 closest distance to " CB  ALA A  10 " =    2.231
peak=   -3.525 closest distance to " SG BCYS A 201 " =    1.201
peak=   -3.515 closest distance to " O   HOH Z 189 " =    2.123
peak=   -3.512 closest distance to " O   HOH Z  60 " =    1.627
peak=   -3.512 closest distance to " O   HOH Z 150 " =    2.015
peak=   -3.507 closest distance to " CG  ARG A  66 " =    2.360
peak=   -3.505 closest distance to " CG  HIS A  86 " =    1.176
peak=   -3.501 closest distance to " CG  PRO A 243 " =    1.700
peak=   -3.488 closest distance to " O   HOH Z 191 " =    5.853
peak=   -3.483 closest distance to " O   GLY A  17 " =    1.281
peak=   -3.481 closest distance to " O   ALA A  10 " =    1.672
peak=   -3.474 closest distance to " O   SER A 271 " =    2.223
peak=   -3.469 closest distance to " CA  VAL A  67 " =    2.803
peak=   -3.466 closest distance to " CA  GLY A 203 " =    2.405
peak=   -3.462 closest distance to " ND2 ASN A  69 " =    1.638
peak=   -3.458 closest distance to " CH2 TRP A 179 " =    1.174
peak=   -3.456 closest distance to " O   HOH Z 156 " =    3.556
peak=   -3.454 closest distance to " O   HOH Z 275 " =    1.627
peak=   -3.446 closest distance to " O   HOH Z 393 " =    1.260
peak=   -3.446 closest distance to " ND2 ASN A  60 " =    1.387
peak=   -3.442 closest distance to " O   HOH Z 184 " =    1.438
peak=   -3.435 closest distance to " O   HOH Z  19 " =    2.038
peak=   -3.433 closest distance to " CB  ASP A 132 " =    2.369
peak=   -3.425 closest distance to " O   HOH Z 340 " =    1.496
peak=   -3.423 closest distance to " O   HOH Z 407 " =    0.963
peak=   -3.407 closest distance to " NE  ARG A  79 " =    1.248
peak=   -3.402 closest distance to " O   HOH Z 106 " =    2.073
peak=   -3.397 closest distance to " O   HOH Z 113 " =    2.315
peak=   -3.388 closest distance to " OG  SER A  63 " =    1.082
peak=   -3.387 closest distance to " O   HOH Z 216 " =    1.064
peak=   -3.385 closest distance to " OH  TYR A 247 " =    1.750
peak=   -3.385 closest distance to " CD1 LEU A   5 " =    2.544
peak=   -3.382 closest distance to " NE2 GLN A 103 " =    1.836
peak=   -3.378 closest distance to " O   HOH Z 155 " =    1.909
peak=   -3.377 closest distance to " O   HOH Z  38 " =    1.517
peak=   -3.376 closest distance to " O   HOH Z  60 " =    2.121
peak=   -3.375 closest distance to " O   HOH Z 370 " =    2.444
peak=   -3.374 closest distance to " O   GLY A  98 " =    2.240
peak=   -3.372 closest distance to " O   PRO A 163 " =    2.185
peak=   -3.372 closest distance to " OD2 ASP A 298 " =    0.996
peak=   -3.366 closest distance to " O   HOH Z 174 " =    2.346
peak=   -3.361 closest distance to " O   HOH Z 357 " =    2.075
peak=   -3.359 closest distance to " O   HOH Z 197 " =    1.871
peak=   -3.358 closest distance to " OG1 THR A  82 " =    1.436
peak=   -3.352 closest distance to " ND2 ASN A  45 " =    2.165
peak=   -3.351 closest distance to " O   HOH Z 348 " =    2.298
peak=   -3.351 closest distance to " O   HOH Z  43 " =    1.499
peak=   -3.350 closest distance to " CG  LEU A 281 " =    1.929
peak=   -3.348 closest distance to " CE2 TYR A  30 " =    2.795
peak=   -3.332 closest distance to " N   SER A 134 " =    1.176
peak=   -3.329 closest distance to " O   HOH Z 351 " =    1.790
peak=   -3.325 closest distance to " CZ  ARG A 259 " =    0.910
peak=   -3.325 closest distance to " CG1BVAL A  72 " =    2.508
peak=   -3.324 closest distance to " O   TYR A 186 " =    1.975
peak=   -3.322 closest distance to " O   HOH Z 252 " =    3.750
peak=   -3.321 closest distance to " O   HOH Z  69 " =    1.418
peak=   -3.320 closest distance to " O   HOH Z  51 " =    1.419
peak=   -3.318 closest distance to " O   HOH Z 246 " =    1.382
peak=   -3.316 closest distance to " CG2BVAL A  41 " =    1.529
peak=   -3.305 closest distance to " CB  ALA A  43 " =    2.720
peak=   -3.305 closest distance to " CG  PRO A 163 " =    1.938
peak=   -3.305 closest distance to " O   GLY A 211 " =    1.342
peak=   -3.303 closest distance to " O   ILE A 109 " =    2.649
peak=   -3.302 closest distance to " CZ  PHE A  38 " =    1.157
peak=   -3.302 closest distance to " OD1 ASP A 171 " =    1.498
peak=   -3.301 closest distance to " CG1 VAL A 125 " =    1.923
peak=   -3.298 closest distance to " OD1 ASP A 191 " =    1.485
peak=   -3.298 closest distance to " O   HOH Z 371 " =    1.369
peak=   -3.295 closest distance to " CA  GLY A 133 " =    2.452
peak=   -3.289 closest distance to " CZ  PHE A  38 " =    2.621
peak=   -3.288 closest distance to " O   HOH Z  99 " =    1.100
peak=   -3.284 closest distance to " CD1 TRP A  70 " =    1.121
peak=   -3.284 closest distance to " NE2 HIS A  86 " =    1.115
peak=   -3.275 closest distance to " O   HOH Z  88 " =    2.559
peak=   -3.272 closest distance to " C   SER A 206 " =    1.409
peak=   -3.253 closest distance to " O   HOH Z 424 " =    2.801
peak=   -3.253 closest distance to " C   ALA A 158 " =    1.418
peak=   -3.252 closest distance to " O   HOH Z 287 " =    1.900
peak=   -3.247 closest distance to " O   HOH Z 210 " =    1.592
peak=   -3.246 closest distance to " CG1 VAL A  78 " =    2.666
peak=   -3.243 closest distance to " O   HOH Z 426 " =    1.744
peak=   -3.242 closest distance to " O   HOH Z  82 " =    2.131
peak=   -3.242 closest distance to " O   HOH Z 200 " =    1.465
peak=   -3.241 closest distance to " CB  ALA A 131 " =    2.347
peak=   -3.238 closest distance to " CG  GLU A  53 " =    1.478
peak=   -3.238 closest distance to " CG2BVAL A  41 " =    0.993
peak=   -3.237 closest distance to " O   HOH Z 396 " =    1.715
peak=   -3.229 closest distance to " SD  MET A  40 " =    1.728
peak=   -3.224 closest distance to " OD2 ASP A 270 " =    1.189
peak=   -3.215 closest distance to " O   HOH Z 251 " =    5.088
peak=   -3.214 closest distance to " CD  LYS A 289 " =    2.319
peak=   -3.211 closest distance to " C   GLU A  46 " =    0.946
peak=   -3.210 closest distance to " CG  ARG A 259 " =    2.537
peak=   -3.207 closest distance to " O   HOH Z 285 " =    1.567
peak=   -3.204 closest distance to " NH2 ARG A  66 " =    2.014
peak=   -3.203 closest distance to " CE  MET A 105 " =    2.460
peak=   -3.199 closest distance to " O   HOH Z 275 " =    1.882
peak=   -3.198 closest distance to " CB  PRO A  54 " =    2.534
peak=   -3.192 closest distance to " CH2 TRP A 150 " =    1.178
peak=   -3.183 closest distance to " CG  ASN A  45 " =    0.881
peak=   -3.183 closest distance to " O   HOH Z 201 " =    1.932
peak=   -3.180 closest distance to " CZ  PHE A  38 " =    2.014
peak=   -3.178 closest distance to " NE2 GLN A  88 " =    1.117
peak=   -3.177 closest distance to " CG  ARG A 259 " =    1.533
peak=   -3.170 closest distance to " O   HOH Z  37 " =    1.474
peak=   -3.168 closest distance to " O   HOH Z 136 " =    2.402
peak=   -3.167 closest distance to " O   HOH Z 171 " =    2.324
peak=   -3.166 closest distance to " O   HOH Z 120 " =    4.499
peak=   -3.163 closest distance to " O   TRP A  92 " =    2.038
peak=   -3.159 closest distance to " N   ASP A 272 " =    1.402
peak=   -3.156 closest distance to " O   HOH Z 366 " =    1.776
peak=   -3.152 closest distance to " OD1 ASN A 173 " =    1.285
peak=   -3.152 closest distance to " OG BSER A 212 " =    1.508
peak=   -3.149 closest distance to " O   HOH Z 198 " =    2.407
peak=   -3.140 closest distance to " CG  ARG A 219 " =    2.901
peak=   -3.138 closest distance to " OG BSER A 134 " =    1.498
peak=   -3.131 closest distance to " O   HOH Z  38 " =    0.968
peak=   -3.124 closest distance to " CB  ALA A   9 " =    2.577
peak=   -3.122 closest distance to " NH2AARG A 145 " =    2.289
peak=   -3.114 closest distance to " O   ALA A  21 " =    1.936
peak=   -3.114 closest distance to " CB  TRP A  85 " =    2.473
peak=   -3.112 closest distance to " CB  PHE A  16 " =    2.476
peak=   -3.109 closest distance to " O   HOH Z  64 " =    1.523
peak=   -3.108 closest distance to " O   HOH Z 331 " =    1.196
peak=   -3.104 closest distance to " O   HOH Z 290 " =    1.130
peak=   -3.104 closest distance to " O   HOH Z 278 " =    0.974
peak=   -3.093 closest distance to " SD  MET A  40 " =    2.062
peak=   -3.089 closest distance to " C   LEU A 143 " =    1.258
peak=   -3.082 closest distance to " CG2 THR A 235 " =    1.944
peak=   -3.081 closest distance to " CG  TRP A 266 " =    1.786
peak=   -3.080 closest distance to " O   HOH Z 227 " =    1.528
peak=   -3.077 closest distance to " CA  ASN A 127 " =    1.061
peak=   -3.073 closest distance to " O   GLY A 262 " =    2.388
peak=   -3.064 closest distance to " O   HOH Z 196 " =    1.965
peak=   -3.061 closest distance to " O   GLY A 203 " =    2.317
peak=   -3.060 closest distance to " CG2 VAL A 189 " =    1.962
peak=   -3.013 closest distance to " O   HOH Z 251 " =    1.796

================= 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    :  0.4459 0.4381   6.248088e+00   6.230842e+00
   1_bss:  0.4387 0.4322   6.240405e+00   6.221825e+00
   1_xyz:  0.3107 0.3331   5.982114e+00   6.038983e+00
   1_adp:  0.2798 0.3449   5.926248e+00   6.058368e+00
   1_occ:  0.2794 0.3448   5.925825e+00   6.058371e+00
   2_bss:  0.2783 0.3434   5.925853e+00   6.057388e+00
   2_xyz:  0.2152 0.2692   5.701683e+00   5.871300e+00
   2_adp:  0.2037 0.2482   5.650990e+00   5.814045e+00
   2_occ:  0.2034 0.2485   5.650469e+00   5.814764e+00
   3_bss:  0.2036 0.2483   5.650405e+00   5.813519e+00
   3_xyz:  0.1610 0.2007   5.439364e+00   5.625923e+00
   3_adp:  0.1480 0.1984   5.386354e+00   5.601829e+00
   3_occ:  0.1480 0.1982   5.386050e+00   5.601450e+00
   4_bss:  0.1486 0.1986   5.387677e+00   5.601781e+00
   4_xyz:  0.1310 0.1811   5.285149e+00   5.519725e+00
   4_adp:  0.1280 0.1767   5.257994e+00   5.489224e+00
   4_occ:  0.1279 0.1767   5.257794e+00   5.489083e+00
   5_bss:  0.1278 0.1766   5.257157e+00   5.488655e+00
   5_xyz:  0.1247 0.1745   5.240335e+00   5.476630e+00
   5_adp:  0.1245 0.1737   5.236499e+00   5.471293e+00
   5_occ:  0.1244 0.1737   5.236477e+00   5.471323e+00
   5_bss:  0.1243 0.1734   5.236501e+00   5.471356e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.300  80.000  -1.294   1.666   3.167   0.000   0.000   0.000
   1_xyz:  0.300  80.000  -1.294   1.666   3.167   0.000   0.000   0.000
   1_adp:  0.300  80.000  -1.294   1.666   3.167   0.000   0.000   0.000
   1_occ:  0.300  80.000  -1.294   1.666   3.167   0.000   0.000   0.000
   2_bss:  0.330  89.130  -1.265   0.410   1.142   0.000   0.000   0.000
   2_xyz:  0.330  89.130  -1.265   0.410   1.142   0.000   0.000   0.000
   2_adp:  0.330  89.130  -1.265   0.410   1.142   0.000   0.000   0.000
   2_occ:  0.330  89.130  -1.265   0.410   1.142   0.000   0.000   0.000
   3_bss:  0.333  86.145  -1.224  -0.154   0.658  -0.000   0.000   0.000
   3_xyz:  0.333  86.145  -1.224  -0.154   0.658  -0.000   0.000   0.000
   3_adp:  0.333  86.145  -1.224  -0.154   0.658  -0.000   0.000   0.000
   3_occ:  0.333  86.145  -1.224  -0.154   0.658  -0.000   0.000   0.000
   4_bss:  0.337  94.273  -1.224  -0.154   0.658  -0.000   0.000   0.000
   4_xyz:  0.337  94.273  -1.224  -0.154   0.658  -0.000   0.000   0.000
   4_adp:  0.337  94.273  -1.224  -0.154   0.658  -0.000   0.000   0.000
   4_occ:  0.337  94.273  -1.224  -0.154   0.658  -0.000   0.000   0.000
   5_bss:  0.329  83.788  -0.992  -0.366   0.692  -0.000   0.000   0.000
   5_xyz:  0.329  83.788  -0.992  -0.366   0.692  -0.000   0.000   0.000
   5_adp:  0.329  83.788  -0.992  -0.366   0.692  -0.000   0.000   0.000
   5_occ:  0.329  83.788  -0.992  -0.366   0.692  -0.000   0.000   0.000
   5_bss:  0.327  80.778  -0.696  -0.226   0.923  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  51.904 0.4966  0.6264    56998.147
   1_bss:  51.237 0.5038  0.6673    55252.193
   1_xyz:  35.241 0.6991  0.8964    29915.535
   1_adp:  36.444 0.6843  0.8682    31745.724
   1_occ:  36.452 0.6843  0.8679    31763.787
   2_bss:  36.269 0.6865  0.8399    31618.858
   2_xyz:  27.560 0.7834  0.9312    18701.810
   2_adp:  24.887 0.8129  0.9356    16072.784
   2_occ:  24.899 0.8127  0.9351    16093.801
   3_bss:  24.839 0.8133  0.9246    16028.336
   3_xyz:  19.373 0.8677  0.9657    10343.453
   3_adp:  18.597 0.8752  0.9556     9843.648
   3_occ:  18.586 0.8753  0.9557     9831.686
   4_bss:  18.587 0.8754  0.9555     9834.994
   4_xyz:  16.783 0.8914  0.9640     8259.395
   4_adp:  16.019 0.8983  0.9543     7770.851
   4_occ:  16.012 0.8984  0.9543     7767.539
   5_bss:  15.999 0.8985  0.9553     7756.678
   5_xyz:  15.714 0.9010  0.9569     7547.560
   5_adp:  15.565 0.9024  0.9462     7478.843
   5_occ:  15.561 0.9024  0.9461     7477.001
   5_bss:  15.562 0.9024  0.9556     7477.570
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.114   1.6432e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.114   1.6432e-01
   1_xyz:   1.546  0.012  0.091 15.349  0.007  4.119   1.2922e-01
   1_adp:   1.546  0.012  0.091 15.349  0.007  4.119   1.2922e-01
   1_occ:   1.546  0.012  0.091 15.349  0.007  4.119   1.2922e-01
   2_bss:   1.546  0.012  0.091 15.349  0.007  4.119   1.2922e-01
   2_xyz:   1.157  0.008  0.081 14.502  0.005  4.137   7.0980e-02
   2_adp:   1.157  0.008  0.081 14.502  0.005  4.137   7.0980e-02
   2_occ:   1.157  0.008  0.081 14.502  0.005  4.137   7.0980e-02
   3_bss:   1.157  0.008  0.081 14.502  0.005  4.137   7.0980e-02
   3_xyz:   1.013  0.008  0.069 14.613  0.004  4.134   6.1487e-02
   3_adp:   1.013  0.008  0.069 14.613  0.004  4.134   6.1487e-02
   3_occ:   1.013  0.008  0.069 14.613  0.004  4.134   6.1487e-02
   4_bss:   1.013  0.008  0.069 14.613  0.004  4.134   6.1487e-02
   4_xyz:   1.086  0.009  0.080 14.692  0.004  4.145   6.7772e-02
   4_adp:   1.086  0.009  0.080 14.692  0.004  4.145   6.7772e-02
   4_occ:   1.086  0.009  0.080 14.692  0.004  4.145   6.7772e-02
   5_bss:   1.086  0.009  0.080 14.692  0.004  4.145   6.7772e-02
   5_xyz:   1.104  0.010  0.080 14.726  0.004  4.117   7.1840e-02
   5_adp:   1.104  0.010  0.080 14.726  0.004  4.117   7.1840e-02
   5_occ:   1.104  0.010  0.080 14.726  0.004  4.117   7.1840e-02
   5_bss:   1.104  0.010  0.080 14.726  0.004  4.117   7.1840e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.715   2.4557e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.715   2.4557e-01
   1_xyz:   9.577  0.083  0.367 89.248  0.054  2.050   2.3333e-01
   1_adp:   9.577  0.083  0.367 89.248  0.054  2.050   2.3333e-01
   1_occ:   9.577  0.083  0.367 89.248  0.054  2.050   2.3333e-01
   2_bss:   9.577  0.083  0.367 89.248  0.054  2.050   2.3333e-01
   2_xyz:   7.844  0.044  0.236 88.351  0.044  2.374   8.3130e-02
   2_adp:   7.844  0.044  0.236 88.351  0.044  2.374   8.3130e-02
   2_occ:   7.844  0.044  0.236 88.351  0.044  2.374   8.3130e-02
   3_bss:   7.844  0.044  0.236 88.351  0.044  2.374   8.3130e-02
   3_xyz:   7.992  0.042  0.235 79.831  0.038  2.342   9.0887e-02
   3_adp:   7.992  0.042  0.235 79.831  0.038  2.342   9.0887e-02
   3_occ:   7.992  0.042  0.235 79.831  0.038  2.342   9.0887e-02
   4_bss:   7.992  0.042  0.235 79.831  0.038  2.342   9.0887e-02
   4_xyz:   7.551  0.044  0.251 82.703  0.049  2.337   5.4266e-02
   4_adp:   7.551  0.044  0.251 82.703  0.049  2.337   5.4266e-02
   4_occ:   7.551  0.044  0.251 82.703  0.049  2.337   5.4266e-02
   5_bss:   7.551  0.044  0.251 82.703  0.049  2.337   5.4266e-02
   5_xyz:   7.546  0.049  0.254 82.244  0.045  2.333   5.5492e-02
   5_adp:   7.546  0.049  0.254 82.244  0.045  2.333   5.5492e-02
   5_occ:   7.546  0.049  0.254 82.244  0.045  2.333   5.5492e-02
   5_bss:   7.546  0.049  0.254 82.244  0.045  2.333   5.5492e-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: 124.55   0.00  18.74  95.30   0.00  14.25 124.55   0.00  43.16
   1_occ: 124.55   0.00  18.74  95.30   0.00  14.25 124.55   0.00  43.16
   2_bss: 124.55   0.00  18.74  95.30   0.00  14.25 124.55   0.00  43.16
   2_xyz: 124.55   0.00  18.74  95.30   0.00  14.25 124.55   0.00  43.16
   2_adp: 124.46   0.00  17.64  93.36   0.00  13.10 124.46   1.75  42.33
   2_occ: 124.46   0.00  17.64  93.36   0.00  13.10 124.46   1.75  42.33
   3_bss: 124.46   0.00  17.64  93.36   0.00  13.10 124.46   1.75  42.33
   3_xyz: 124.46   0.00  17.64  93.36   0.00  13.10 124.46   1.75  42.33
   3_adp: 125.52   0.00  18.17 111.14   0.00  12.77 125.52   3.86  47.58
   3_occ: 125.52   0.00  18.17 111.14   0.00  12.77 125.52   3.86  47.58
   4_bss: 125.52   0.00  18.17 111.14   0.00  12.77 125.52   3.86  47.58
   4_xyz: 125.52   0.00  18.17 111.14   0.00  12.77 125.52   3.86  47.58
   4_adp: 128.54   0.00  17.39 112.43   0.00  12.14 128.54   4.04  45.97
   4_occ: 128.54   0.00  17.39 112.43   0.00  12.14 128.54   4.04  45.97
   5_bss: 128.54   0.00  17.39 112.43   0.00  12.14 128.54   4.04  45.97
   5_xyz: 128.54   0.00  17.39 112.43   0.00  12.14 128.54   4.04  45.97
   5_adp: 129.04   0.00  16.86 112.26   0.00  11.74 129.04   4.04  44.75
   5_occ: 129.04   0.00  16.86 112.26   0.00  11.74 129.04   4.04  44.75
   5_bss: 129.10   0.06  16.92 112.32   0.06  11.79 129.10   4.10  44.81
------------------------------------------------------------------------
 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:    1.824    0.011    0.379
   1_adp:    1.824    0.011    0.379
   1_occ:    1.824    0.011    0.379
   2_bss:    1.824    0.011    0.379
   2_xyz:    1.440    0.040    0.487
   2_adp:    1.440    0.040    0.487
   2_occ:    1.440    0.040    0.487
   3_bss:    1.440    0.040    0.487
   3_xyz:    1.385    0.023    0.605
   3_adp:    1.385    0.023    0.605
   3_occ:    1.385    0.023    0.605
   4_bss:    1.385    0.023    0.605
   4_xyz:    1.313    0.030    0.650
   4_adp:    1.313    0.030    0.650
   4_occ:    1.313    0.030    0.650
   5_bss:    1.313    0.030    0.650
   5_xyz:    1.312    0.020    0.655
   5_adp:    1.312    0.020    0.655
   5_occ:    1.312    0.020    0.655
   5_bss:    1.312    0.020    0.655
------------------------------------------------------------------------

CPU time actual refinement: 342.48


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1065/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_1065/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1065/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1065/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1065/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 342.31 
  Macro-tasks:
    bulk solvent and scale       = 69.49  
    individual site refinement   = 123.95 
    weights calculation          = 30.29  
    collect and process          = 6.62   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 230.48 
  Micro-tasks:
    mask                            = 1.74   
    f_calc                          = 96.95  
    alpha_beta                      = 8.36   
    target                          = 1.22   
    gradients_wrt_atomic_parameters = 104.29 
    fmodel                         = 10.55  
    r_factors                      = 0.44   
    phase_errors                   = 10.38  
    foms                           = 0.36   
    TOTAL for micro-tasks          = 234.29 
NUMBER OF MASK CALCS=  4
Time per interpreted Python bytecode instruction: 4.934 micro seconds
Total CPU time: 5.94 minutes
from_scatterers_fft:    592 calls, 96.60 s
gradients_fft:          539 calls, 92.30 s

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

# Date 2008-01-16 Time 06:20:18 PST -0800 (1200493218.76 s)
Start R-work = 0.4459, R-free = 0.4381 (no bulk solvent and anisotropic scale)
Final R-work = 0.1397, R-free = 0.1874 (no bulk solvent and anisotropic scale)

Start R-work = 0.4387, R-free = 0.4322
Final R-work = 0.1243, R-free = 0.1734