# Date 2008-01-16 Time 06:25:51 PST -0800 (1200493551.26 s)
#phil __OFF__

Command line arguments: "../1142.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 5366
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 1142

-------------------------------------------------------------------------------
  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: (71.655, 46.6953, 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: 3.30, 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: (71.655, 46.6953, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2939 1.99331
Completeness in resolution range: 0.943275
Completeness with d_max=infinity: 0.940468

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.2939
                             d_min =   1.9933

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: (71.655, 46.6953, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.2939 1.99331
Completeness in resolution range: 0.943275
Completeness with d_max=infinity: 0.940468

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.2943 -  4.2663 [2183/2208]  1964   219  10.0%
  bin  2:  4.2663 -  3.3985 [2099/2119]  1891   208   9.9%
  bin  3:  3.3985 -  2.9725 [2072/2091]  1865   207  10.0%
  bin  4:  2.9725 -  2.7023 [2047/2077]  1840   207  10.1%
  bin  5:  2.7023 -  2.5096 [2030/2049]  1835   195   9.6%
  bin  6:  2.5096 -  2.3622 [2030/2055]  1818   212  10.4%
  bin  7:  2.3622 -  2.2442 [2024/2052]  1818   206  10.2%
  bin  8:  2.2442 -  2.1468 [2000/2036]  1801   199   9.9%
  bin  9:  2.1468 -  2.0644 [2005/2047]  1813   192   9.6%
  bin 10:  2.0644 -  1.9933 [1099/2033]   985   114  10.4%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1142/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:
        1.81 -     2.42: 13
        2.42 -     3.04: 2167
        3.04 -     3.66: 4599
        3.66 -     4.28: 8880
        4.28 -     4.90: 12192
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 341 " - " O   HOH Z 207 "  2.168 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 207 " - " O   HOH Z 341 "  2.168 3.040 -x+1/2,-y+1,z+1/2
  " CZ BARG A 275 " - " O  BHOH Z 338 "  2.218 3.270
  " O   HOH Z 324 " - " O   HOH Z 374 "  2.335 3.040 -x,y-1/2,-z+1/2
  ... (remaining 27846 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_1142/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1142/model_refine_001.geo

CPU time processing inputs: 9.20


============================ 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 = 71.655 46.69535 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: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4118   r_free= 0.4023   ksol= 0.00   Bsol= 0.00   scale= 0.913    |
|                                                                             |
| 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:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.207976                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2943 -  4.7589 0.99   1413  157 0.3267 0.2994       6.474      6.3585|
|  2:  4.7589 -  3.7963 0.99   1362  153 0.3373 0.3433      6.6854      6.6674|
|  3:  3.7963 -  3.3220 0.99   1343  144 0.3695 0.3277      6.5522      6.4957|
|  4:  3.3220 -  3.0209 0.99   1327  151 0.3868 0.4045      6.4063      6.4005|
|  5:  3.0209 -  2.8058 0.99   1323  149 0.4455 0.4228      6.2945      6.3089|
|  6:  2.8058 -  2.6412 0.99   1315  144 0.4198 0.4359      6.1762      6.1458|
|  7:  2.6412 -  2.5096 0.99   1312  138 0.4517 0.4379      6.1841      6.1676|
|  8:  2.5096 -  2.4007 0.98   1290  151 0.4671 0.4294        6.13      6.1289|
|  9:  2.4007 -  2.3086 0.98   1288  147 0.4663 0.4357      6.0656      6.0911|
| 10:  2.3086 -  2.2292 1.00   1310  145 0.4806 0.4697      6.0574      6.0261|
| 11:  2.2292 -  2.1597 0.98   1309  139 0.4741 0.4931      6.0171      5.9965|
| 12:  2.1597 -  2.0981 0.98   1264  142 0.4820 0.4510      5.9074      5.9738|
| 13:  2.0981 -  2.0430 0.99   1292  140 0.4763 0.4788      5.8322      5.7826|
| 14:  2.0430 -  1.9933 0.37    482   59 0.4508 0.4996      5.8005      5.7947|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2943 -  4.7589  1413   157  0.78  26.92   0.84     0.80      46440.58|
|  2:  4.7589 -  3.7963  1362   153  0.80  25.99   0.93     0.88      65201.33|
|  3:  3.7963 -  3.3220  1343   144  0.72  33.90   0.93     0.86      71470.90|
|  4:  3.3220 -  3.0209  1327   151  0.65  39.83   0.93     0.80      67220.56|
|  5:  3.0209 -  2.8058  1323   149  0.55  47.85   0.91     0.73      57736.23|
|  6:  2.8058 -  2.6412  1315   144  0.53  49.50   0.93     0.69      51424.05|
|  7:  2.6412 -  2.5096  1312   138  0.52  50.14   0.93     0.68      48123.43|
|  8:  2.5096 -  2.4007  1290   151  0.51  51.05   0.91     0.68      43458.39|
|  9:  2.4007 -  2.3086  1288   147  0.51  51.53   0.94     0.70      40932.81|
| 10:  2.3086 -  2.2292  1310   145  0.49  53.17   0.96     0.68      37892.33|
| 11:  2.2292 -  2.1597  1309   139  0.47  54.66   0.96     0.66      37910.36|
| 12:  2.1597 -  2.0981  1264   142  0.44  56.62   0.94     0.64      35130.03|
| 13:  2.0981 -  2.0430  1292   140  0.41  59.15   0.93     0.62      31545.76|
| 14:  2.0430 -  1.9933   482    59  0.43  57.87   0.98     0.58      27288.60|
|alpha:            min =        0.58 max =            0.88 mean =         0.72|
|beta:             min =    27288.60 max =        71470.90 mean =     48390.16|
|figures of merit: min =        0.00 max =            1.00 mean =         0.57|
|phase err.(work): min =        0.00 max =           89.99 mean =        46.25|
|phase err.(test): min =        0.00 max =           89.98 mean =        45.78|
|-----------------------------------------------------------------------------|

============================== 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 = 10.064593             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.930   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.402648              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.746   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.007:  1367 |   0.001 -   0.989:  1519 |  1.806 -  2.115:        1 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.115 -  2.424:       12 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.424 -  2.734:      189 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.734 -  3.043:     1978 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.043 -  3.353:     1812 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.353 -  3.662:     2787 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.662 -  3.972:     4582 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.972 -  4.281:     4298 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.281 -  4.591:     5561 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.591 -  4.900:     6631 |
|-----------------------------------------------------------------------------|
|-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 |        0.162 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.113    4.900  1.806 |       0.140 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.281)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4118   r_free= 0.4023   ksol= 0.00   Bsol= 0.00   scale= 0.913    |
|                                                                             |
| 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:   0.57 A                  |
| x-ray target function (ml) for work reflections: 6.207976                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4012   r_free= 0.3947   ksol= 0.32   Bsol= 74.02   scale= 0.954   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.99,-2.99,3.77,-0.00,0.00,0.00); trace/3= 0.59                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.56 A                  |
| x-ray target function (ml) for work reflections: 6.194653                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.719557              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.819   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.727054              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.327   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4012      final r-factor (work) = 0.2355          |
| start r-factor (free) = 0.3947      final r-factor (free) = 0.2645          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 27.1606 = 8.72 * 0.50 * 6.1927 + 1.00 * 0.1619                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 26.1332 = 8.72 * 0.50 * 5.9699 + 1.00 * 0.1057                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2355      final r-factor (work) = 0.2169          |
| start r-factor (free) = 0.2645      final r-factor (free) = 0.2701          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3477 = 0.73 * 1.00 * 5.9699 + 1.00 * 0.0073                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3006 = 0.73 * 1.00 * 5.6952 + 1.00 * 0.1599                               |
|-----------------------------------------------------------------------------|
| number of iterations = 7       |    number of function evaluations = 22     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.281)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    113.09  16.96    None  None   None       |
|    all(noH): 2823   0      0.00    113.09  16.96    None  None   None       |
|    Sol.    : 438    0      5.31    64.32   38.71    None  None   None       |
|    Mac.    : 2385   0      0.00    113.09  12.97    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 -  11.309: 1133   |   5:    56.547 -  67.857:   33        |
|      1:    11.309 -  22.619: 1104   |   6:    67.857 -  79.166:    0        |
|      2:    22.619 -  33.928:  249   |   7:    79.166 -  90.475:    0        |
|      3:    33.928 -  45.238:  184   |   8:    90.475 - 101.785:    0        |
|      4:    45.238 -  56.547:  119   |   9:   101.785 - 113.094:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2169 r_free = 0.2701             target_work(ml) = 5.706         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2163 r_free = 0.2693             target_work(ml) = 5.705         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2163   r_free= 0.2693   ksol= 0.32   Bsol= 74.02   scale= 1.033   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.99,-2.99,3.77,-0.00,0.00,0.00); trace/3= 0.59                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.704935                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2130   r_free= 0.2670   ksol= 0.34   Bsol= 74.58   scale= 0.985   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.54,-3.15,0.35,-0.00,0.00,0.00); trace/3= -1.45                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.702544                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.392356              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 96.574   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.150758              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.128   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2130      final r-factor (work) = 0.1570          |
| start r-factor (free) = 0.2670      final r-factor (free) = 0.2008          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.7940 = 3.39 * 0.50 * 5.7118 + 1.00 * 0.1057                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.5350 = 3.39 * 0.50 * 5.5808 + 1.00 * 0.0689                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1570      final r-factor (work) = 0.1418          |
| start r-factor (free) = 0.2008      final r-factor (free) = 0.1908          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.4584 = 1.15 * 1.00 * 5.5808 + 1.00 * 0.0362                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.2034 = 1.15 * 1.00 * 5.3799 + 1.00 * 0.0124                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.281)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    95.28   18.28    None  None   None       |
|    all(noH): 2823   0      0.00    95.28   18.28    None  None   None       |
|    Sol.    : 438    0      5.49    95.28   44.98    None  None   None       |
|    Mac.    : 2385   0      0.00    80.17   13.38    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.528:  909   |   5:    47.642 -  57.170:   81        |
|      1:     9.528 -  19.057: 1187   |   6:    57.170 -  66.698:   94        |
|      2:    19.057 -  28.585:  253   |   7:    66.698 -  76.227:   48        |
|      3:    28.585 -  38.113:  130   |   8:    76.227 -  85.755:   15        |
|      4:    38.113 -  47.642:   99   |   9:    85.755 -  95.283:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1418 r_free = 0.1908             target_work(ml) = 5.351         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1417 r_free = 0.1906             target_work(ml) = 5.350         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1417   r_free= 0.1906   ksol= 0.34   Bsol= 74.58   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.54,-3.15,0.35,-0.00,0.00,0.00); trace/3= -1.45                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.349934                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1415   r_free= 0.1905   ksol= 0.34   Bsol= 79.95   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.92,-2.72,-0.29,-0.00,-0.00,-0.00); trace/3= -1.64                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.348415                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.898961              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.840   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.194075              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 128.457  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1415      final r-factor (work) = 0.1243          |
| start r-factor (free) = 0.1905      final r-factor (free) = 0.1729          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.8667 = 2.90 * 0.50 * 5.3794 + 1.00 * 0.0694                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.7455 = 2.90 * 0.50 * 5.2952 + 1.00 * 0.0702                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1243      final r-factor (work) = 0.1229          |
| start r-factor (free) = 0.1729      final r-factor (free) = 0.1674          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0402 = 0.19 * 1.00 * 5.2952 + 1.00 * 0.0125                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0256 = 0.19 * 1.00 * 5.2388 + 1.00 * 0.0089                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.281)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.87    87.09   17.30    None  None   None       |
|    all(noH): 2823   0      0.87    87.09   17.30    None  None   None       |
|    Sol.    : 438    0      2.76    87.09   41.03    None  None   None       |
|    Mac.    : 2385   0      0.87    76.99   12.95    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:     0.867 -   9.490:  885   |   5:    43.981 -  52.604:   83        |
|      1:     9.490 -  18.113: 1200   |   6:    52.604 -  61.226:   78        |
|      2:    18.113 -  26.735:  276   |   7:    61.226 -  69.849:   35        |
|      3:    26.735 -  35.358:  123   |   8:    69.849 -  78.472:   21        |
|      4:    35.358 -  43.981:  115   |   9:    78.472 -  87.095:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1229 r_free = 0.1674             target_work(ml) = 5.219         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1227 r_free = 0.1673             target_work(ml) = 5.218         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1227   r_free= 0.1673   ksol= 0.34   Bsol= 79.95   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.92,-2.72,-0.29,-0.00,-0.00,-0.00); trace/3= -1.64                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.218075                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1226   r_free= 0.1674   ksol= 0.33   Bsol= 68.28   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.01,-2.54,-0.50,-0.00,-0.00,-0.00); trace/3= -1.68                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.217814                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.896673              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 146.837  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.206103              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 154.718  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1226      final r-factor (work) = 0.1155          |
| start r-factor (free) = 0.1674      final r-factor (free) = 0.1630          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.2756 = 3.90 * 0.50 * 5.2380 + 1.00 * 0.0702                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.2101 = 3.90 * 0.50 * 5.1921 + 1.00 * 0.0941                              |
|-----------------------------------------------------------------------------|
| number of iterations = 13      |    number of function evaluations = 14     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1155      final r-factor (work) = 0.1152          |
| start r-factor (free) = 0.1630      final r-factor (free) = 0.1627          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0790 = 0.21 * 1.00 * 5.1921 + 1.00 * 0.0089                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0754 = 0.21 * 1.00 * 5.1766 + 1.00 * 0.0085                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.281)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.91    86.42   17.07    None  None   None       |
|    all(noH): 2823   0      0.91    86.42   17.07    None  None   None       |
|    Sol.    : 438    0      0.91    86.42   40.27    None  None   None       |
|    Mac.    : 2385   0      1.14    76.86   12.81    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.907 -   9.458:  901   |   5:    43.663 -  52.214:   82        |
|      1:     9.458 -  18.010: 1191   |   6:    52.214 -  60.765:   81        |
|      2:    18.010 -  26.561:  273   |   7:    60.765 -  69.316:   31        |
|      3:    26.561 -  35.112:  119   |   8:    69.316 -  77.867:   19        |
|      4:    35.112 -  43.663:  120   |   9:    77.867 -  86.419:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1152 r_free = 0.1627             target_work(ml) = 5.174         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1151 r_free = 0.1627             target_work(ml) = 5.174         |
| occupancies: max = 1.00  min = 0.02   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1151   r_free= 0.1627   ksol= 0.33   Bsol= 68.28   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.01,-2.54,-0.50,-0.00,-0.00,-0.00); trace/3= -1.68                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.174089                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1151   r_free= 0.1627   ksol= 0.33   Bsol= 68.28   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.00,-2.41,-0.52,-0.00,-0.00,-0.00); trace/3= -1.64                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.174144                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.223065              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 155.011  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.255161              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 151.732  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1151      final r-factor (work) = 0.1135          |
| start r-factor (free) = 0.1627      final r-factor (free) = 0.1623          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4360 = 3.22 * 0.50 * 5.1764 + 1.00 * 0.0941                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4148 = 3.22 * 0.50 * 5.1690 + 1.00 * 0.0849                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1135      final r-factor (work) = 0.1122          |
| start r-factor (free) = 0.1623      final r-factor (free) = 0.1634          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.6652 = 2.26 * 1.00 * 5.1690 + 1.00 * 0.0084                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.6530 = 2.26 * 1.00 * 5.1625 + 1.00 * 0.0107                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.281)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.08   17.38    None  None   None       |
|    all(noH): 2823   0      0.00    94.08   17.38    None  None   None       |
|    Sol.    : 438    0      0.78    94.08   41.99    None  None   None       |
|    Mac.    : 2385   0      0.00    88.28   12.86    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.408:  968   |   5:    47.038 -  56.446:   91        |
|      1:     9.408 -  18.815: 1152   |   6:    56.446 -  65.853:   68        |
|      2:    18.815 -  28.223:  247   |   7:    65.853 -  75.261:   33        |
|      3:    28.223 -  37.630:  138   |   8:    75.261 -  84.668:   15        |
|      4:    37.630 -  47.038:  103   |   9:    84.668 -  94.076:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1122 r_free = 0.1634             target_work(ml) = 5.167         |
| occupancies: max = 1.00  min = 0.02   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1122 r_free = 0.1634             target_work(ml) = 5.167         |
| occupancies: max = 1.00  min = 0.01   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1122   r_free= 0.1634   ksol= 0.33   Bsol= 68.28   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.00,-2.41,-0.52,-0.00,-0.00,-0.00); trace/3= -1.64                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.167269                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2943 -  4.7589 0.99   1413  157 0.0997 0.1384      5.4217      5.6042|
|  2:  4.7589 -  3.7963 0.99   1362  153 0.0862 0.1154      5.4568      5.6476|
|  3:  3.7963 -  3.3220 0.99   1343  144 0.1067 0.1550      5.4888      5.8407|
|  4:  3.3220 -  3.0209 0.99   1327  151 0.1225 0.1740      5.4645      5.6445|
|  5:  3.0209 -  2.8058 0.99   1323  149 0.1368 0.1763      5.3411      5.5954|
|  6:  2.8058 -  2.6412 0.99   1315  144 0.1236 0.1951      5.2264      5.4966|
|  7:  2.6412 -  2.5096 0.99   1312  138 0.1264 0.1674       5.187      5.3444|
|  8:  2.5096 -  2.4007 0.98   1290  151 0.1152 0.1661       5.076      5.3315|
|  9:  2.4007 -  2.3086 0.98   1288  147 0.1163 0.1822      5.0441      5.3416|
| 10:  2.3086 -  2.2292 1.00   1310  145 0.1117 0.1713      4.9459      5.2014|
| 11:  2.2292 -  2.1597 0.98   1309  139 0.1100 0.1903      4.9467      5.3418|
| 12:  2.1597 -  2.0981 0.98   1264  142 0.1139 0.1776      4.8857      5.1688|
| 13:  2.0981 -  2.0430 0.99   1292  140 0.1107 0.1665      4.8045      5.0423|
| 14:  2.0430 -  1.9933 0.37    482   59 0.0999 0.1665      4.6817      4.9539|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2943 -  4.7589  1413   157  0.94   9.66   0.97     0.94       7997.75|
|  2:  4.7589 -  3.7963  1362   153  0.95   8.34   1.00     0.99       9721.66|
|  3:  3.7963 -  3.3220  1343   144  0.93  11.60   1.01     1.01      10745.06|
|  4:  3.3220 -  3.0209  1327   151  0.91  14.45   1.00     0.97      10822.19|
|  5:  3.0209 -  2.8058  1323   149  0.89  16.53   0.99     0.97       8741.89|
|  6:  2.8058 -  2.6412  1315   144  0.89  16.79   0.98     0.95       7493.05|
|  7:  2.6412 -  2.5096  1312   138  0.90  15.94   0.99     0.95       6614.22|
|  8:  2.5096 -  2.4007  1290   151  0.90  15.83   0.98     0.96       5589.92|
|  9:  2.4007 -  2.3086  1288   147  0.90  15.86   0.99     0.94       5167.95|
| 10:  2.3086 -  2.2292  1310   145  0.90  16.00   0.99     0.96       4417.53|
| 11:  2.2292 -  2.1597  1309   139  0.90  15.89   0.97     0.92       4369.79|
| 12:  2.1597 -  2.0981  1264   142  0.90  16.27   1.00     0.99       4181.84|
| 13:  2.0981 -  2.0430  1292   140  0.89  17.35   0.98     0.96       3675.67|
| 14:  2.0430 -  1.9933   482    59  0.91  14.87   0.95     0.92       2780.20|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     2780.20 max =        10822.19 mean =      6816.75|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.99 mean =        14.60|
|phase err.(test): min =        0.00 max =           89.96 mean =        14.09|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1120   r_free= 0.1622   ksol= 0.32   Bsol= 68.28   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.94,-2.32,-0.47,-0.00,-0.00,-0.00); trace/3= -1.58                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.162120                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.99 - 15.29 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1120   r_free= 0.1622   ksol= 0.32   Bsol= 68.28   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.94,-2.32,-0.47,-0.00,-0.00,-0.00); trace/3= -1.58                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.162120                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.2943 -  4.7589 0.99   1413  157 0.0987 0.1300      5.3813      5.5475|
|  2:  4.7589 -  3.7963 0.99   1362  153 0.0862 0.1119      5.4387      5.6252|
|  3:  3.7963 -  3.3220 0.99   1343  144 0.1066 0.1546      5.4817      5.8375|
|  4:  3.3220 -  3.0209 0.99   1327  151 0.1222 0.1748      5.4636      5.6475|
|  5:  3.0209 -  2.8058 0.99   1323  149 0.1369 0.1771      5.3421      5.5976|
|  6:  2.8058 -  2.6412 0.99   1315  144 0.1235 0.1952      5.2265       5.496|
|  7:  2.6412 -  2.5096 0.99   1312  138 0.1263 0.1677      5.1874      5.3453|
|  8:  2.5096 -  2.4007 0.98   1290  151 0.1152 0.1663      5.0764      5.3323|
|  9:  2.4007 -  2.3086 0.98   1288  147 0.1161 0.1824      5.0442      5.3418|
| 10:  2.3086 -  2.2292 1.00   1310  145 0.1116 0.1712      4.9457      5.2017|
| 11:  2.2292 -  2.1597 0.98   1309  139 0.1100 0.1901      4.9466      5.3411|
| 12:  2.1597 -  2.0981 0.98   1264  142 0.1139 0.1775      4.8853      5.1686|
| 13:  2.0981 -  2.0430 0.99   1292  140 0.1106 0.1667      4.8043      5.0427|
| 14:  2.0430 -  1.9933 0.37    482   59 0.0999 0.1663       4.682      4.9536|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.2943 -  4.7589  1413   157  0.94   9.06   0.97     0.94       6952.35|
|  2:  4.7589 -  3.7963  1362   153  0.95   7.85   1.00     0.99       8947.08|
|  3:  3.7963 -  3.3220  1343   144  0.93  11.40   1.02     1.01      10427.91|
|  4:  3.3220 -  3.0209  1327   151  0.91  14.49   1.00     0.98      10842.04|
|  5:  3.0209 -  2.8058  1323   149  0.89  16.56   0.99     0.98       8777.96|
|  6:  2.8058 -  2.6412  1315   144  0.89  16.81   0.98     0.95       7509.08|
|  7:  2.6412 -  2.5096  1312   138  0.90  15.96   0.99     0.96       6630.39|
|  8:  2.5096 -  2.4007  1290   151  0.90  15.84   0.99     0.96       5598.04|
|  9:  2.4007 -  2.3086  1288   147  0.90  15.87   0.99     0.94       5173.22|
| 10:  2.3086 -  2.2292  1310   145  0.90  16.01   0.99     0.96       4419.34|
| 11:  2.2292 -  2.1597  1309   139  0.90  15.89   0.98     0.93       4368.01|
| 12:  2.1597 -  2.0981  1264   142  0.90  16.27   1.00     0.99       4178.75|
| 13:  2.0981 -  2.0430  1292   140  0.89  17.35   0.98     0.96       3674.14|
| 14:  2.0430 -  1.9933   482    59  0.91  14.87   0.96     0.92       2781.30|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     2781.30 max =        10842.04 mean =      6656.24|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.96 mean =        14.51|
|phase err.(test): min =        0.00 max =           89.97 mean =        13.94|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.281)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    94.08   17.38    None  None   None       |
|    all(noH): 2823   0      0.00    94.08   17.38    None  None   None       |
|    Sol.    : 438    0      0.78    94.08   41.99    None  None   None       |
|    Mac.    : 2385   0      0.00    88.28   12.86    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -   9.411:  968   |   5:    47.041 -  56.449:   91        |
|      1:     9.411 -  18.818: 1152   |   6:    56.449 -  65.856:   68        |
|      2:    18.818 -  28.226:  247   |   7:    65.856 -  75.264:   33        |
|      3:    28.226 -  37.633:  138   |   8:    75.264 -  84.671:   15        |
|      4:    37.633 -  47.041:  103   |   9:    84.671 -  94.079:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 296         
Filter by distance & map next to the model:
   mapped sites are within: 0.503 - 4.875
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 291 from: 296
   mapped sites are within: 0.732 - 4.875

peak=    5.490 closest distance to " CB  GLN A 223 " =    1.491
peak=    5.374 closest distance to " NE2 GLN A  11 " =    1.110
peak=    5.208 closest distance to " O   HOH Z 111 " =    2.053
peak=    4.980 closest distance to " CG  PRO A  54 " =    1.281
peak=    4.858 closest distance to " O   HOH Z 144 " =    1.796
peak=    4.836 closest distance to " CB  ARG A 190 " =    1.617
peak=    4.756 closest distance to " CB  GLN A 183 " =    1.281
peak=    4.703 closest distance to " CD  ARG A 159 " =    0.801
peak=    4.667 closest distance to " CZ  PHE A 218 " =    1.071
peak=    4.651 closest distance to " O   HOH Z 298 " =    2.123
peak=    4.598 closest distance to " O   HOH Z 232 " =    2.272
peak=    4.597 closest distance to " CB  SER A  63 " =    1.223
peak=    4.579 closest distance to " O   HOH Z 126 " =    1.960
peak=    4.547 closest distance to " CG  PRO A 213 " =    1.189
peak=    4.537 closest distance to " CB  ARG A  79 " =    1.451
peak=    4.516 closest distance to " O   HOH Z 369 " =    2.190
peak=    4.494 closest distance to " CB  PRO A  54 " =    0.975
peak=    4.268 closest distance to " CA  TYR A  30 " =    1.059
peak=    4.247 closest distance to " O   HOH Z  21 " =    1.787
peak=    4.231 closest distance to " CB  ARG A 275 " =    0.894
peak=    4.231 closest distance to " O   HOH Z  78 " =    1.654
peak=    4.231 closest distance to " O   HOH Z 287 " =    2.169
peak=    4.225 closest distance to " CG  PRO A 198 " =    1.234
peak=    4.217 closest distance to " O   HOH Z   9 " =    2.138
peak=    4.189 closest distance to " CB  ASN A 148 " =    1.460
peak=    4.139 closest distance to " O   HOH Z 180 " =    2.180
peak=    4.109 closest distance to " O   PRO A 198 " =    1.546
peak=    4.090 closest distance to " CB  LEU A 228 " =    1.089
peak=    4.080 closest distance to " O   HOH Z 188 " =    2.956
peak=    4.078 closest distance to " O   HOH Z 427 " =    3.033
peak=    4.074 closest distance to " CG  LEU A 167 " =    1.288
peak=    4.071 closest distance to " NH1AARG A 145 " =    1.319
peak=    4.067 closest distance to " CB  SER A 212 " =    1.130
peak=    4.018 closest distance to " O   HOH Z 158 " =    3.096
peak=    4.016 closest distance to " CB  TRP A 266 " =    1.030
peak=    4.006 closest distance to " CB  VAL A 265 " =    1.301
peak=    4.000 closest distance to " CE  LYS A  76 " =    0.844
peak=    3.998 closest distance to " CA  ARG A 195 " =    1.346
peak=    3.992 closest distance to " CB  GLU A 277 " =    3.740
peak=    3.988 closest distance to " O   HOH Z 133 " =    2.590
peak=    3.982 closest distance to " O   HOH Z 265 " =    2.187
peak=    3.953 closest distance to " O   HOH Z 406 " =    1.678
peak=    3.947 closest distance to " CG2 VAL A 257 " =    0.889
peak=    3.938 closest distance to " O   HOH Z 183 " =    1.457
peak=    3.932 closest distance to " CD1 LEU A 300 " =    1.141
peak=    3.931 closest distance to " O   HOH Z 346 " =    1.771
peak=    3.905 closest distance to " CA  MET A  40 " =    1.246
peak=    3.885 closest distance to " O   HOH Z 368 " =    2.089
peak=    3.866 closest distance to " O   HOH Z 313 " =    1.961
peak=    3.854 closest distance to " OD1 ASN A  69 " =    2.620
peak=    3.850 closest distance to " CB  GLU A 128 " =    0.943
peak=    3.848 closest distance to " O   HOH Z  61 " =    1.634
peak=    3.837 closest distance to " CB  ASP A 124 " =    0.736
peak=    3.831 closest distance to " O   SER A  87 " =    2.338
peak=    3.829 closest distance to " NZ  LYS A 117 " =    3.184
peak=    3.827 closest distance to " CD  ARG A  66 " =    2.094
peak=    3.825 closest distance to " CA  SER A  87 " =    0.984
peak=    3.816 closest distance to " O   HOH Z  53 " =    2.504
peak=    3.810 closest distance to " ND1 HIS A  86 " =    1.733
peak=    3.796 closest distance to " CA  PRO A  54 " =    1.385
peak=    3.795 closest distance to " O   HOH Z  10 " =    1.811
peak=    3.795 closest distance to " O   HOH Z 303 " =    2.211
peak=    3.793 closest distance to " O   HOH Z 285 " =    2.179
peak=    3.785 closest distance to " O   HOH Z 214 " =    2.096
peak=    3.785 closest distance to " O   HOH Z 126 " =    1.780
peak=    3.775 closest distance to " O   HOH Z 193 " =    1.741
peak=    3.766 closest distance to " ND2 ASN A 187 " =    1.331
peak=    3.756 closest distance to " CD  LYS A 166 " =    1.280
peak=    3.756 closest distance to " CA  ALA A 158 " =    1.184
peak=    3.755 closest distance to " O   HOH Z 411 " =    3.694
peak=    3.752 closest distance to " O   HOH Z 423 " =    1.451
peak=    3.749 closest distance to " CD BLYS A 290 " =    0.943
peak=    3.747 closest distance to " O   HOH Z 425 " =    1.345
peak=    3.719 closest distance to " CB  ASN A 142 " =    1.020
peak=    3.710 closest distance to " O   HOH Z 294 " =    1.602
peak=    3.707 closest distance to " CD2 TRP A 179 " =    1.334
peak=    3.704 closest distance to " O   HOH Z  88 " =    3.589
peak=    3.697 closest distance to " CB  VAL A 202 " =    1.639
peak=    3.697 closest distance to " CA  ASN A 215 " =    1.186
peak=    3.684 closest distance to " OE1 GLN A  55 " =    1.491
peak=    3.680 closest distance to " CD  ARG A 269 " =    0.896
peak=    3.673 closest distance to " CB  GLU A 152 " =    1.249
peak=    3.667 closest distance to " O   HOH Z 128 " =    2.370
peak=    3.667 closest distance to " CG  PRO A 243 " =    1.038
peak=    3.662 closest distance to " O   HOH Z 234 " =    3.842
peak=    3.659 closest distance to " O   HOH Z 193 " =    2.144
peak=    3.637 closest distance to " CB  SER A 216 " =    0.956
peak=    3.632 closest distance to " O   HOH Z 148 " =    3.405
peak=    3.632 closest distance to " CA  TYR A 116 " =    1.377
peak=    3.632 closest distance to " CG2 THR A 221 " =    1.021
peak=    3.629 closest distance to " O   HOH Z 156 " =    2.954
peak=    3.628 closest distance to " CB  GLU A  46 " =    0.954
peak=    3.626 closest distance to " CZ3 TRP A 266 " =    1.108
peak=    3.620 closest distance to " O   HOH Z 124 " =    1.912
peak=    3.619 closest distance to " O   HOH Z 353 " =    2.668
peak=    3.617 closest distance to " CB  ASN A  39 " =    0.961
peak=    3.616 closest distance to " CA  ALA A  51 " =    0.945
peak=    3.615 closest distance to " CG BARG A 275 " =    1.508
peak=    3.603 closest distance to " O   MET A 105 " =    1.947
peak=    3.601 closest distance to " O   HOH Z 250 " =    1.423
peak=    3.594 closest distance to " CB  ASP A 140 " =    1.009
peak=    3.588 closest distance to " O   HOH Z 272 " =    1.794
peak=    3.588 closest distance to " CB  TYR A 169 " =    0.776
peak=    3.587 closest distance to " O   HOH Z 213 " =    2.233
peak=    3.586 closest distance to " O   HOH Z 394 " =    4.025
peak=    3.583 closest distance to " CB  ALA A  34 " =    0.908
peak=    3.583 closest distance to " CB  ASN A 187 " =    1.094
peak=    3.582 closest distance to " O   HOH Z 371 " =    3.038
peak=    3.579 closest distance to " O   HOH Z   1 " =    2.016
peak=    3.572 closest distance to " O   HOH Z 368 " =    3.647
peak=    3.569 closest distance to " O   HOH Z  68 " =    2.226
peak=    3.569 closest distance to " N   PHE A 130 " =    1.244
peak=    3.569 closest distance to " CB  TYR A 116 " =    0.852
peak=    3.567 closest distance to " NE2 HIS A 207 " =    1.264
peak=    3.561 closest distance to " O   HOH Z 359 " =    1.489
peak=    3.558 closest distance to " CB  LYS A 117 " =    1.158
peak=    3.543 closest distance to " O   TYR A 116 " =    1.331
peak=    3.543 closest distance to " CA  THR A 221 " =    1.006
peak=    3.541 closest distance to " O   THR A 220 " =    1.230
peak=    3.539 closest distance to " CA  THR A 264 " =    0.894
peak=    3.538 closest distance to " O   HOH Z 126 " =    1.509
peak=    3.537 closest distance to " CB  ASN A 110 " =    1.159
peak=    3.533 closest distance to " O   HOH Z 135 " =    1.747
peak=    3.530 closest distance to " CA  VAL A 125 " =    1.177
peak=    3.527 closest distance to " O   HOH Z 147 " =    1.862
peak=    3.526 closest distance to " O   HOH Z 316 " =    3.065
peak=    3.522 closest distance to " CB  SER A 210 " =    0.781
peak=    3.517 closest distance to " CB  ALA A  43 " =    0.808
peak=    3.514 closest distance to " CB  ILE A 120 " =    1.367
peak=    3.509 closest distance to " O   HOH Z 422 " =    2.712
peak=    3.507 closest distance to " CG1 VAL A 153 " =    0.963
peak=    3.505 closest distance to " CZ  PHE A  38 " =    1.214
peak=    3.504 closest distance to " O   HOH Z 386 " =    2.998
peak=    3.497 closest distance to " O   THR A 251 " =    1.153
peak=    3.492 closest distance to " O   HOH Z 193 " =    1.949
peak=    3.492 closest distance to " O   HOH Z  80 " =    1.531
peak=    3.482 closest distance to " CA  GLU A  46 " =    0.843
peak=    3.482 closest distance to " O   HOH Z 132 " =    2.628
peak=    3.480 closest distance to " CB  SER A   3 " =    1.410
peak=    3.477 closest distance to " O   HOH Z 106 " =    4.195
peak=    3.475 closest distance to " NH2 ARG A 156 " =    1.195
peak=    3.462 closest distance to " NE  ARG A  79 " =    1.143
peak=    3.450 closest distance to " OG BSER A 164 " =    2.374
peak=    3.443 closest distance to " CD2 LEU A 297 " =    0.893
peak=    3.438 closest distance to " CB  TRP A 150 " =    1.261
peak=    3.437 closest distance to " CA  GLY A 267 " =    1.132
peak=    3.431 closest distance to " O   HOH Z 171 " =    4.049
peak=    3.431 closest distance to " CB  ALA A 104 " =    0.758
peak=    3.428 closest distance to " CB  MET A  40 " =    0.782
peak=    3.426 closest distance to " O   HOH Z 280 " =    3.082
peak=    3.425 closest distance to " OG  SER A 135 " =    1.160
peak=    3.422 closest distance to " O   HOH Z 145 " =    1.931
peak=    3.421 closest distance to " CA  ARG A  36 " =    1.191
peak=    3.421 closest distance to " O   ASP A 191 " =    1.480
peak=    3.412 closest distance to " O   HOH Z 213 " =    2.790
peak=    3.406 closest distance to " O   HOH Z 271 " =    2.808
peak=    3.403 closest distance to " CB  ALA A   9 " =    1.647
peak=    3.403 closest distance to " O   HOH Z 325 " =    2.364
peak=    3.401 closest distance to " N   ARG A 190 " =    1.089
peak=    3.400 closest distance to " O  BHOH Z 338 " =    2.322
peak=    3.397 closest distance to " ND2 ASN A 249 " =    0.846
peak=    3.396 closest distance to " O   HOH Z 368 " =    4.114
peak=    3.395 closest distance to " O   HOH Z 352 " =    1.902
peak=    3.394 closest distance to " CA  ALA A 291 " =    0.844
peak=    3.388 closest distance to " CA  ARG A 159 " =    1.348
peak=    3.382 closest distance to " CA  ILE A 234 " =    0.995
peak=    3.379 closest distance to " O   HOH Z  90 " =    2.314
peak=    3.374 closest distance to " CA  ARG A 139 " =    1.014
peak=    3.368 closest distance to " CA  MET A 105 " =    1.013
peak=    3.361 closest distance to " O   HOH Z 116 " =    1.813
peak=    3.360 closest distance to " O   HOH Z 391 " =    2.976
peak=    3.357 closest distance to " CG2AVAL A  72 " =    1.691
peak=    3.356 closest distance to " O   HOH Z 290 " =    0.979
peak=    3.355 closest distance to " CA  ALA A 154 " =    1.058
peak=    3.355 closest distance to " OG  SER A  62 " =    2.998
peak=    3.353 closest distance to " OE1 GLN A  11 " =    2.185
peak=    3.351 closest distance to " CB  THR A  82 " =    1.354
peak=    3.348 closest distance to " CA  LEU A  83 " =    1.452
peak=    3.347 closest distance to " CB  TYR A 169 " =    0.870
peak=    3.342 closest distance to " CA  ASN A 217 " =    1.255
peak=    3.340 closest distance to " CB  ALA A   1 " =    4.875
peak=    3.336 closest distance to " O   ALA A 165 " =    1.604
peak=    3.333 closest distance to " CA  ALA A 129 " =    1.231
peak=    3.331 closest distance to " O   HOH Z 172 " =    3.278
peak=    3.329 closest distance to " CG2 ILE A 234 " =    0.855
peak=    3.328 closest distance to " N   ARG A 156 " =    1.326
peak=    3.324 closest distance to " CD2 LEU A 255 " =    1.658
peak=    3.321 closest distance to " CD1AILE A 234 " =    1.008
peak=    3.319 closest distance to " O   HOH Z 426 " =    1.898
peak=    3.317 closest distance to " O   HOH Z 166 " =    3.892
peak=    3.314 closest distance to " O   HOH Z 218 " =    4.640
peak=    3.313 closest distance to " O   HOH Z 116 " =    3.197
peak=    3.312 closest distance to " CE1 PHE A 225 " =    0.909
peak=    3.309 closest distance to " NH2AARG A 275 " =    3.556
peak=    3.309 closest distance to " CG1 ILE A 151 " =    1.092
peak=    3.309 closest distance to " O  BHOH Z  74 " =    1.255
peak=    3.305 closest distance to " CB  GLN A  88 " =    1.253
peak=    3.304 closest distance to " N   ASN A 127 " =    1.306
peak=    3.304 closest distance to " O   HOH Z 383 " =    2.123
peak=    3.297 closest distance to " OE2 GLU A  53 " =    2.080
peak=    3.294 closest distance to " CB  ARG A 138 " =    0.999
peak=    3.293 closest distance to " CA  ALA A 160 " =    0.991
peak=    3.289 closest distance to " CB  ARG A 139 " =    1.016
peak=    3.288 closest distance to " O   ASN A  74 " =    1.441
peak=    3.283 closest distance to " ND1 HIS A  81 " =    1.771
peak=    3.283 closest distance to " CE  LYS A  48 " =    1.036
peak=    3.282 closest distance to " O   HOH Z 345 " =    3.574
peak=    3.277 closest distance to " O   HOH Z 419 " =    2.029
peak=    3.276 closest distance to " O   HOH Z 145 " =    1.383
peak=    3.275 closest distance to " CB  ALA A 242 " =    0.923
peak=    3.274 closest distance to " O   HOH Z 287 " =    2.254
peak=    3.274 closest distance to " O   HOH Z   7 " =    1.423
peak=    3.272 closest distance to " O   HOH Z 310 " =    2.122
peak=    3.270 closest distance to " O   HOH Z 185 " =    2.012
peak=    3.265 closest distance to " CG  ARG A 159 " =    0.940
peak=    3.264 closest distance to " O   HOH Z   1 " =    1.628
peak=    3.264 closest distance to " CA  ASP A 124 " =    0.732
peak=    3.261 closest distance to " CD1 ILE A 106 " =    0.769
peak=    3.259 closest distance to " CG1 ILE A  33 " =    1.234
peak=    3.256 closest distance to " O   HOH Z 134 " =    2.959
peak=    3.256 closest distance to " O   HOH Z 291 " =    1.550
peak=    3.254 closest distance to " CG1 VAL A 189 " =    2.144
peak=    3.253 closest distance to " O   HOH Z 409 " =    2.634
peak=    3.248 closest distance to " O   PHE A 192 " =    1.363
peak=    3.244 closest distance to " CB  LEU A  83 " =    0.752
peak=    3.242 closest distance to " CB  THR A  31 " =    1.547
peak=    3.240 closest distance to " O   HOH Z  58 " =    1.546
peak=    3.239 closest distance to " CB  ASP A 171 " =    1.368
peak=    3.234 closest distance to " O   HOH Z 403 " =    1.600
peak=    3.231 closest distance to " O   HOH Z 132 " =    3.272
peak=    3.229 closest distance to " CD2 TYR A 186 " =    1.084
peak=    3.229 closest distance to " CB  PRO A 163 " =    4.264
peak=    3.225 closest distance to " OE1 GLN A 240 " =    1.622
peak=    3.224 closest distance to " O   HOH Z 188 " =    2.434
peak=    3.223 closest distance to " CB  ALA A 114 " =    0.735
peak=    3.210 closest distance to " C   TYR A 214 " =    1.614
peak=    3.208 closest distance to " O   HOH Z 238 " =    3.738
peak=    3.205 closest distance to " CG  GLN A 278 " =    1.486
peak=    3.204 closest distance to " CG  GLN A  11 " =    1.619
peak=    3.203 closest distance to " CB  LEU A 237 " =    0.740
peak=    3.201 closest distance to " CB  ALA A 248 " =    0.958
peak=    3.200 closest distance to " CD  ARG A  14 " =    1.157
peak=    3.195 closest distance to " O   HOH Z  59 " =    1.974
peak=    3.194 closest distance to " O   HOH Z  97 " =    2.079
peak=    3.190 closest distance to " CD  LYS A  76 " =    1.965
peak=    3.186 closest distance to " CB  GLN A 103 " =    0.866
peak=    3.185 closest distance to " O   HOH Z 425 " =    2.158
peak=    3.185 closest distance to " CA  ASN A 127 " =    1.135
peak=    3.184 closest distance to " CE1 TYR A 186 " =    1.293
peak=    3.180 closest distance to " CD1 ILE A  33 " =    1.772
peak=    3.176 closest distance to " O   HOH Z  66 " =    2.247
peak=    3.175 closest distance to " O   HOH Z 417 " =    3.634
peak=    3.173 closest distance to " N   ASN A  39 " =    1.331
peak=    3.173 closest distance to " O   HOH Z 175 " =    3.608
peak=    3.172 closest distance to " CB  LEU A  96 " =    1.434
peak=    3.167 closest distance to " CG  GLU A  37 " =    0.911
peak=    3.166 closest distance to " CG2 ILE A  20 " =    1.270
peak=    3.165 closest distance to " O   HOH Z 380 " =    1.632
peak=    3.164 closest distance to " O   HOH Z 248 " =    1.681
peak=    3.164 closest distance to " O   HOH Z 332 " =    1.586
peak=    3.163 closest distance to " O   ALA A 291 " =    1.733
peak=    3.162 closest distance to " OG BSER A 134 " =    2.947
peak=    3.160 closest distance to " O   HOH Z 299 " =    4.451
peak=    3.158 closest distance to " CB  VAL A 265 " =    1.994
peak=    3.158 closest distance to " OD1 ASN A 217 " =    1.562
peak=    3.158 closest distance to " CB  PRO A  90 " =    1.197
peak=    3.154 closest distance to " CB  SER A 245 " =    3.083
peak=    3.153 closest distance to " CB  SER A 273 " =    0.844
peak=    3.152 closest distance to " CA  ALA A 233 " =    1.404
peak=    3.149 closest distance to " CA  LYS A 290 " =    1.274
peak=    3.142 closest distance to " CA  ARG A 102 " =    1.127
peak=    3.141 closest distance to " CG  GLN A  89 " =    1.524
peak=    3.139 closest distance to " O   HOH Z 211 " =    0.836
peak=    3.138 closest distance to " N   TYR A  15 " =    0.779
peak=    3.138 closest distance to " CB  ILE A 199 " =    1.111
peak=    3.137 closest distance to " O   HOH Z 302 " =    2.024
peak=    3.134 closest distance to " O   HOH Z  61 " =    1.462
peak=    3.132 closest distance to " OG  SER A  62 " =    3.056
peak=    3.130 closest distance to " O   HOH Z 128 " =    2.871
peak=    3.110 closest distance to " ND2 ASN A 110 " =    1.614
peak=    3.083 closest distance to " O   HOH Z 358 " =    3.732
peak=    3.078 closest distance to " N   GLU A 152 " =    1.440
peak=    3.069 closest distance to " O   HOH Z 327 " =    1.777
peak=    3.066 closest distance to " N   CYS A 260 " =    0.966
peak=    3.065 closest distance to " NH1 ARG A 138 " =    1.061
peak=    3.061 closest distance to " CE3 TRP A  85 " =    1.051
peak=    3.060 closest distance to " O   HOH Z  88 " =    2.874
peak=    3.060 closest distance to " CE1 PHE A 218 " =    1.211
peak=    3.042 closest distance to " CA  ALA A 299 " =    0.930
peak=    3.031 closest distance to " O   HOH Z 271 " =    2.326
peak=    3.017 closest distance to " O   HOH Z 113 " =    2.058

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 210         
Filter by distance & map next to the model:
   mapped sites are within: 0.675 - 5.799
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 209 from: 210
   mapped sites are within: 0.758 - 5.799

peak=   -4.443 closest distance to " O   HOH Z 377 " =    2.107
peak=   -4.403 closest distance to " CG1 VAL A 112 " =    2.615
peak=   -4.390 closest distance to " CD  ARG A 156 " =    2.120
peak=   -4.370 closest distance to " CD  ARG A  14 " =    3.532
peak=   -4.258 closest distance to " CB  PRO A 243 " =    2.604
peak=   -4.241 closest distance to " O   HOH Z 231 " =    2.201
peak=   -4.178 closest distance to " O   HOH Z 211 " =    0.965
peak=   -4.111 closest distance to " O   PRO A 198 " =    1.328
peak=   -4.104 closest distance to " OG BSER A 134 " =    1.424
peak=   -4.067 closest distance to " CG  GLN A 223 " =    2.240
peak=   -4.034 closest distance to " O   HOH Z  38 " =    1.326
peak=   -4.029 closest distance to " CD  GLN A  58 " =    0.898
peak=   -4.023 closest distance to " CZ3 TRP A 179 " =    1.155
peak=   -4.008 closest distance to " O   VAL A  67 " =    2.775
peak=   -4.001 closest distance to " CE2 TYR A  30 " =    2.716
peak=   -3.999 closest distance to " CB  ALA A  43 " =    2.652
peak=   -3.961 closest distance to " O   HOH Z  73 " =    2.141
peak=   -3.953 closest distance to " CG1 VAL A 250 " =    2.670
peak=   -3.926 closest distance to " O   HOH Z 118 " =    1.413
peak=   -3.902 closest distance to " OG  SER A  97 " =    2.242
peak=   -3.902 closest distance to " O   HOH Z 407 " =    3.337
peak=   -3.892 closest distance to " O   HOH Z 394 " =    1.546
peak=   -3.865 closest distance to " O   HOH Z 372 " =    2.442
peak=   -3.860 closest distance to " CA  GLY A 241 " =    2.364
peak=   -3.859 closest distance to " O   HOH Z 198 " =    2.104
peak=   -3.825 closest distance to " O   HOH Z 359 " =    3.173
peak=   -3.819 closest distance to " CE  MET A 105 " =    2.425
peak=   -3.809 closest distance to " CA  GLY A 203 " =    2.469
peak=   -3.807 closest distance to " CG2 ILE A  49 " =    2.792
peak=   -3.800 closest distance to " O   HOH Z 111 " =    1.678
peak=   -3.787 closest distance to " N   ALA A  43 " =    2.623
peak=   -3.783 closest distance to " CD2 TYR A 293 " =    1.952
peak=   -3.763 closest distance to " O   HOH Z 351 " =    1.416
peak=   -3.746 closest distance to " OXT GLY A 302 " =    3.174
peak=   -3.733 closest distance to " O   HOH Z 216 " =    1.233
peak=   -3.730 closest distance to " N   THR A 157 " =    1.590
peak=   -3.714 closest distance to " O   HOH Z 411 " =    5.519
peak=   -3.706 closest distance to " O   HOH Z 196 " =    2.135
peak=   -3.678 closest distance to " ND2 ASN A  45 " =    1.212
peak=   -3.654 closest distance to " CD2 LEU A 143 " =    2.644
peak=   -3.654 closest distance to " O   ALA A  10 " =    1.706
peak=   -3.643 closest distance to " C   GLY A  17 " =    1.201
peak=   -3.623 closest distance to " CD1 LEU A 101 " =    2.412
peak=   -3.608 closest distance to " C   HIS A 108 " =    1.105
peak=   -3.598 closest distance to " C   LEU A 222 " =    0.758
peak=   -3.589 closest distance to " O   PHE A 218 " =    1.493
peak=   -3.584 closest distance to " O   HOH Z 185 " =    2.287
peak=   -3.583 closest distance to " O   HOH Z 389 " =    2.125
peak=   -3.583 closest distance to " O   HOH Z 106 " =    1.952
peak=   -3.561 closest distance to " CD2 LEU A 237 " =    2.928
peak=   -3.555 closest distance to " CA  GLY A 241 " =    3.282
peak=   -3.553 closest distance to " O   HOH Z  10 " =    1.479
peak=   -3.549 closest distance to " OD1 ASP A 171 " =    1.648
peak=   -3.544 closest distance to " CG1 VAL A 125 " =    1.917
peak=   -3.534 closest distance to " O   HOH Z 426 " =    1.624
peak=   -3.533 closest distance to " CD1 PHE A  59 " =    1.940
peak=   -3.527 closest distance to " ND2 ASN A 249 " =    2.350
peak=   -3.522 closest distance to " O   HOH Z 275 " =    1.649
peak=   -3.520 closest distance to " N   ALA A 248 " =    1.564
peak=   -3.517 closest distance to " CB  ALA A 100 " =    2.205
peak=   -3.503 closest distance to " CG1 VAL A 112 " =    3.068
peak=   -3.503 closest distance to " O   HOH Z   6 " =    1.478
peak=   -3.503 closest distance to " O   PRO A 163 " =    2.037
peak=   -3.480 closest distance to " CG2 ILE A 263 " =    2.368
peak=   -3.479 closest distance to " CB  TRP A  85 " =    2.566
peak=   -3.475 closest distance to " NH2AARG A 275 " =    5.666
peak=   -3.473 closest distance to " CG  HIS A  86 " =    1.046
peak=   -3.471 closest distance to " OE1 GLN A  88 " =    1.094
peak=   -3.459 closest distance to " C   ASN A 285 " =    2.513
peak=   -3.456 closest distance to " O   ILE A 109 " =    2.574
peak=   -3.456 closest distance to " CA  VAL A  67 " =    2.939
peak=   -3.455 closest distance to " CB  ASP A 286 " =    2.025
peak=   -3.448 closest distance to " O   HOH Z  51 " =    1.588
peak=   -3.438 closest distance to " O   HOH Z 114 " =    1.304
peak=   -3.432 closest distance to " CD2 TYR A 247 " =    2.456
peak=   -3.418 closest distance to " CB  ALA A 291 " =    2.313
peak=   -3.417 closest distance to " CB  PHE A 192 " =    2.028
peak=   -3.415 closest distance to " O   HOH Z 103 " =    1.820
peak=   -3.406 closest distance to " O   HOH Z  11 " =    1.737
peak=   -3.405 closest distance to " NE2 GLN A  88 " =    2.032
peak=   -3.401 closest distance to " OG BSER A 134 " =    1.818
peak=   -3.394 closest distance to " CD2 PHE A  61 " =    2.020
peak=   -3.393 closest distance to " CB  ASN A  39 " =    2.290
peak=   -3.391 closest distance to " O   HOH Z 198 " =    1.548
peak=   -3.387 closest distance to " O   GLY A 211 " =    1.437
peak=   -3.387 closest distance to " O   HOH Z 191 " =    5.799
peak=   -3.386 closest distance to " CA  ASP A  27 " =    2.532
peak=   -3.385 closest distance to " CD1 LEU A 228 " =    2.407
peak=   -3.384 closest distance to " NH2BARG A 275 " =    1.913
peak=   -3.379 closest distance to " C   LEU A 143 " =    1.211
peak=   -3.379 closest distance to " CE2 PHE A  61 " =    2.638
peak=   -3.374 closest distance to " O   HOH Z 326 " =    5.189
peak=   -3.373 closest distance to " CB  GLN A  11 " =    1.701
peak=   -3.368 closest distance to " ND2BASN A 224 " =    1.754
peak=   -3.363 closest distance to " O   HOH Z 232 " =    1.795
peak=   -3.361 closest distance to " O   HOH Z 241 " =    1.379
peak=   -3.358 closest distance to " CE2 PHE A 218 " =    2.424
peak=   -3.356 closest distance to " CG2 VAL A 189 " =    2.049
peak=   -3.351 closest distance to " O   HOH Z  22 " =    2.273
peak=   -3.349 closest distance to " CG1BVAL A  41 " =    2.737
peak=   -3.347 closest distance to " O   HOH Z 435 " =    2.936
peak=   -3.346 closest distance to " CG2 THR A 178 " =    2.317
peak=   -3.345 closest distance to " CA  GLY A 133 " =    2.219
peak=   -3.344 closest distance to " O   HOH Z 313 " =    1.860
peak=   -3.344 closest distance to " O   HOH Z 102 " =    1.569
peak=   -3.344 closest distance to " OD1 ASN A 148 " =    1.535
peak=   -3.339 closest distance to " CB  PRO A 163 " =    2.492
peak=   -3.336 closest distance to " ND2 ASN A  45 " =    1.844
peak=   -3.335 closest distance to " CG  MET A 105 " =    0.964
peak=   -3.332 closest distance to " O   HOH Z 295 " =    1.571
peak=   -3.332 closest distance to " CA  ASP A 298 " =    1.076
peak=   -3.332 closest distance to " O   HOH Z 345 " =    2.283
peak=   -3.331 closest distance to " O   HOH Z 298 " =    1.260
peak=   -3.331 closest distance to " O   HOH Z  60 " =    1.517
peak=   -3.331 closest distance to " CG  GLN A  88 " =    0.895
peak=   -3.330 closest distance to " O   HOH Z  90 " =    1.668
peak=   -3.323 closest distance to " O   HOH Z 275 " =    1.816
peak=   -3.318 closest distance to " N   SER A 276 " =    1.323
peak=   -3.318 closest distance to " OD1 ASN A 187 " =    1.558
peak=   -3.316 closest distance to " CB  ALA A 129 " =    2.349
peak=   -3.312 closest distance to " CE BMET A  47 " =    1.578
peak=   -3.310 closest distance to " CG1 VAL A 197 " =    2.337
peak=   -3.305 closest distance to " O   HOH Z 100 " =    1.276
peak=   -3.305 closest distance to " C   ALA A 158 " =    1.461
peak=   -3.301 closest distance to " O   VAL A 189 " =    2.595
peak=   -3.298 closest distance to " O   SER A 210 " =    1.930
peak=   -3.294 closest distance to " O   HOH Z 290 " =    1.406
peak=   -3.292 closest distance to " OD1 ASP A 191 " =    1.820
peak=   -3.282 closest distance to " CE3 TRP A 150 " =    2.293
peak=   -3.281 closest distance to " N   ASP A 171 " =    2.386
peak=   -3.279 closest distance to " O   GLN A 240 " =    2.542
peak=   -3.276 closest distance to " O   SER A 135 " =    1.487
peak=   -3.273 closest distance to " O   HOH Z 177 " =    1.734
peak=   -3.269 closest distance to " CB  ALA A 291 " =    2.217
peak=   -3.265 closest distance to " O   HOH Z  52 " =    1.442
peak=   -3.264 closest distance to " N   THR A  52 " =    1.729
peak=   -3.264 closest distance to " CD  ARG A 139 " =    1.599
peak=   -3.257 closest distance to " O   HOH Z  43 " =    1.660
peak=   -3.252 closest distance to " O   HOH Z 393 " =    1.314
peak=   -3.247 closest distance to " NE  ARG A  36 " =    1.997
peak=   -3.246 closest distance to " CA  GLY A 241 " =    2.893
peak=   -3.241 closest distance to " CB  ALA A 227 " =    2.325
peak=   -3.236 closest distance to " O   ILE A 106 " =    2.146
peak=   -3.235 closest distance to " O   HOH Z 252 " =    4.156
peak=   -3.235 closest distance to " CG  GLU A 277 " =    1.173
peak=   -3.231 closest distance to " CG  GLU A  53 " =    1.592
peak=   -3.229 closest distance to " O   HOH Z 114 " =    3.352
peak=   -3.229 closest distance to " CB  ASP A 132 " =    2.371
peak=   -3.223 closest distance to " N   MET A 188 " =    1.859
peak=   -3.221 closest distance to " OG  SER A  87 " =    1.442
peak=   -3.220 closest distance to " O   HOH Z 322 " =    1.236
peak=   -3.220 closest distance to " CB  PRO A  54 " =    2.556
peak=   -3.218 closest distance to " O   VAL A 189 " =    1.590
peak=   -3.217 closest distance to " ND2 ASN A  60 " =    4.085
peak=   -3.213 closest distance to " O   HOH Z 323 " =    1.528
peak=   -3.213 closest distance to " OH  TYR A 247 " =    1.893
peak=   -3.211 closest distance to " O   HOH Z 128 " =    2.744
peak=   -3.204 closest distance to " O   HOH Z  53 " =    1.693
peak=   -3.203 closest distance to " NE2 GLN A 240 " =    1.695
peak=   -3.202 closest distance to " O   ASN A 187 " =    1.704
peak=   -3.200 closest distance to " O   HOH Z 281 " =    2.675
peak=   -3.196 closest distance to " O   HOH Z  11 " =    2.316
peak=   -3.195 closest distance to " CZ  PHE A  38 " =    2.045
peak=   -3.181 closest distance to " C   PHE A  59 " =    1.312
peak=   -3.181 closest distance to " NE2 GLN A 194 " =    1.872
peak=   -3.175 closest distance to " CA  GLY A 287 " =    1.427
peak=   -3.174 closest distance to " O   ALA A  34 " =    2.515
peak=   -3.173 closest distance to " O   HOH Z 145 " =    1.031
peak=   -3.172 closest distance to " O   HOH Z 353 " =    2.166
peak=   -3.171 closest distance to " C   GLY A  13 " =    0.917
peak=   -3.169 closest distance to " O   HOH Z 189 " =    2.211
peak=   -3.164 closest distance to " CD1 ILE A 239 " =    2.180
peak=   -3.155 closest distance to " O   HOH Z 421 " =    3.059
peak=   -3.154 closest distance to " NH2 ARG A  79 " =    1.525
peak=   -3.148 closest distance to " ND2 ASN A  60 " =    2.048
peak=   -3.147 closest distance to " N   SER A   3 " =    2.057
peak=   -3.145 closest distance to " O   PRO A 198 " =    1.367
peak=   -3.145 closest distance to " O   HOH Z   9 " =    2.026
peak=   -3.144 closest distance to " O   HOH Z 166 " =    1.905
peak=   -3.143 closest distance to " ND2 ASN A 249 " =    2.175
peak=   -3.142 closest distance to " O   HOH Z 108 " =    1.562
peak=   -3.142 closest distance to " OE2 GLU A 152 " =    1.241
peak=   -3.135 closest distance to " O   GLY A  80 " =    2.513
peak=   -3.135 closest distance to " OG  SER A  28 " =    2.145
peak=   -3.130 closest distance to " OD2 ASP A 171 " =    1.848
peak=   -3.128 closest distance to " O   HOH Z 219 " =    4.452
peak=   -3.127 closest distance to " O   HOH Z 409 " =    4.599
peak=   -3.126 closest distance to " O   ARG A  56 " =    4.370
peak=   -3.119 closest distance to " O   HOH Z 250 " =    1.627
peak=   -3.119 closest distance to " CB  ALA A 114 " =    2.530
peak=   -3.118 closest distance to " CB  ALA A 248 " =    2.440
peak=   -3.116 closest distance to " O   ASP A  27 " =    1.942
peak=   -3.111 closest distance to " O   HOH Z 390 " =    2.169
peak=   -3.100 closest distance to " O   HOH Z 348 " =    2.225
peak=   -3.085 closest distance to " O   HOH Z 234 " =    4.380
peak=   -3.084 closest distance to " O   ASP A 162 " =    2.239
peak=   -3.078 closest distance to " N   MET A 105 " =    2.530
peak=   -3.073 closest distance to " O   ARG A 145 " =    1.594
peak=   -3.072 closest distance to " CG1 VAL A  67 " =    2.874
peak=   -3.070 closest distance to " CG  PRO A 163 " =    2.292
peak=   -3.068 closest distance to " O   HOH Z 247 " =    2.030
peak=   -3.065 closest distance to " CG  TRP A 266 " =    1.793
peak=   -3.056 closest distance to " O   HOH Z 371 " =    1.558
peak=   -3.053 closest distance to " O   HOH Z 114 " =    0.991
peak=   -3.046 closest distance to " CG  ARG A 269 " =    2.560
peak=   -3.045 closest distance to " O   HOH Z 266 " =    5.300
peak=   -3.033 closest distance to " C   LEU A 222 " =    0.761
peak=   -3.030 closest distance to " O   HOH Z 350 " =    2.223
peak=   -3.006 closest distance to " CB  ASP A 286 " =    1.665

================= 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    :  0.4118 0.4023   6.207976e+00   6.189016e+00
   1_bss:  0.4012 0.3947   6.194653e+00   6.174989e+00
   1_xyz:  0.2355 0.2645   5.750950e+00   5.835443e+00
   1_adp:  0.2169 0.2701   5.706235e+00   5.861782e+00
   1_occ:  0.2163 0.2693   5.704935e+00   5.861526e+00
   2_bss:  0.2130 0.2670   5.702544e+00   5.861118e+00
   2_xyz:  0.1570 0.2008   5.426996e+00   5.621975e+00
   2_adp:  0.1418 0.1908   5.350618e+00   5.568580e+00
   2_occ:  0.1417 0.1906   5.349934e+00   5.568172e+00
   3_bss:  0.1415 0.1905   5.348415e+00   5.565450e+00
   3_xyz:  0.1243 0.1729   5.241611e+00   5.475501e+00
   3_adp:  0.1229 0.1674   5.218749e+00   5.441660e+00
   3_occ:  0.1227 0.1673   5.218075e+00   5.441121e+00
   4_bss:  0.1226 0.1674   5.217814e+00   5.441048e+00
   4_xyz:  0.1155 0.1630   5.177472e+00   5.417595e+00
   4_adp:  0.1152 0.1627   5.174333e+00   5.413771e+00
   4_occ:  0.1151 0.1627   5.174089e+00   5.413729e+00
   5_bss:  0.1151 0.1627   5.174144e+00   5.413782e+00
   5_xyz:  0.1135 0.1623   5.169070e+00   5.414297e+00
   5_adp:  0.1122 0.1634   5.167226e+00   5.420532e+00
   5_occ:  0.1122 0.1634   5.167269e+00   5.420746e+00
   5_bss:  0.1120 0.1622   5.162120e+00   5.414666e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.323  74.021   0.987  -2.989   3.770  -0.000   0.000   0.000
   1_xyz:  0.323  74.021   0.987  -2.989   3.770  -0.000   0.000   0.000
   1_adp:  0.323  74.021   0.987  -2.989   3.770  -0.000   0.000   0.000
   1_occ:  0.323  74.021   0.987  -2.989   3.770  -0.000   0.000   0.000
   2_bss:  0.340  74.576  -1.538  -3.149   0.350  -0.000   0.000   0.000
   2_xyz:  0.340  74.576  -1.538  -3.149   0.350  -0.000   0.000   0.000
   2_adp:  0.340  74.576  -1.538  -3.149   0.350  -0.000   0.000   0.000
   2_occ:  0.340  74.576  -1.538  -3.149   0.350  -0.000   0.000   0.000
   3_bss:  0.338  79.946  -1.916  -2.723  -0.292  -0.000  -0.000  -0.000
   3_xyz:  0.338  79.946  -1.916  -2.723  -0.292  -0.000  -0.000  -0.000
   3_adp:  0.338  79.946  -1.916  -2.723  -0.292  -0.000  -0.000  -0.000
   3_occ:  0.338  79.946  -1.916  -2.723  -0.292  -0.000  -0.000  -0.000
   4_bss:  0.327  68.279  -2.005  -2.537  -0.500  -0.000  -0.000  -0.000
   4_xyz:  0.327  68.279  -2.005  -2.537  -0.500  -0.000  -0.000  -0.000
   4_adp:  0.327  68.279  -2.005  -2.537  -0.500  -0.000  -0.000  -0.000
   4_occ:  0.327  68.279  -2.005  -2.537  -0.500  -0.000  -0.000  -0.000
   5_bss:  0.327  68.279  -2.004  -2.413  -0.517  -0.000  -0.000  -0.000
   5_xyz:  0.327  68.279  -2.004  -2.413  -0.517  -0.000  -0.000  -0.000
   5_adp:  0.327  68.279  -2.004  -2.413  -0.517  -0.000  -0.000  -0.000
   5_occ:  0.327  68.279  -2.004  -2.413  -0.517  -0.000  -0.000  -0.000
   5_bss:  0.322  68.282  -1.936  -2.323  -0.472  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  46.198 0.5683  0.7222    48386.058
   1_bss:  45.271 0.5788  0.7581    46412.745
   1_xyz:  25.777 0.8046  0.9916    17563.662
   1_adp:  26.939 0.7913  0.9838    18645.450
   1_occ:  26.938 0.7912  0.9833    18585.905
   2_bss:  26.764 0.7933  0.9187    18561.887
   2_xyz:  19.552 0.8653  0.9675    10440.766
   2_adp:  18.066 0.8796  0.9694     9298.170
   2_occ:  18.056 0.8797  0.9693     9283.154
   3_bss:  17.996 0.8802  0.9623     9208.335
   3_xyz:  15.933 0.8986  0.9710     7578.769
   3_adp:  15.131 0.9058  0.9690     7131.160
   3_occ:  15.123 0.9059  0.9689     7119.212
   4_bss:  15.123 0.9059  0.9675     7112.618
   4_xyz:  14.595 0.9102  0.9711     6761.747
   4_adp:  14.474 0.9114  0.9674     6726.722
   4_occ:  14.477 0.9114  0.9673     6725.277
   5_bss:  14.478 0.9114  0.9685     6725.154
   5_xyz:  14.422 0.9121  0.9686     6772.128
   5_adp:  14.545 0.9111  0.9616     6816.603
   5_occ:  14.548 0.9110  0.9615     6816.187
   5_bss:  14.450 0.9116  0.9642     6655.703
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.113   1.6186e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.113   1.6186e-01
   1_xyz:   1.370  0.012  0.089 15.948  0.006  4.120   1.0570e-01
   1_adp:   1.370  0.012  0.089 15.948  0.006  4.120   1.0570e-01
   1_occ:   1.370  0.012  0.089 15.948  0.006  4.120   1.0570e-01
   2_bss:   1.370  0.012  0.089 15.948  0.006  4.120   1.0570e-01
   2_xyz:   1.076  0.008  0.078 14.899  0.004  4.137   6.8929e-02
   2_adp:   1.076  0.008  0.078 14.899  0.004  4.137   6.8929e-02
   2_occ:   1.076  0.008  0.078 14.899  0.004  4.137   6.8929e-02
   3_bss:   1.076  0.008  0.078 14.899  0.004  4.137   6.8929e-02
   3_xyz:   1.092  0.010  0.078 14.941  0.004  4.129   7.0191e-02
   3_adp:   1.092  0.010  0.078 14.941  0.004  4.129   7.0191e-02
   3_occ:   1.092  0.010  0.078 14.941  0.004  4.129   7.0191e-02
   4_bss:   1.092  0.010  0.078 14.941  0.004  4.129   7.0191e-02
   4_xyz:   1.229  0.013  0.091 14.994  0.004  4.114   9.4107e-02
   4_adp:   1.229  0.013  0.091 14.994  0.004  4.114   9.4107e-02
   4_occ:   1.229  0.013  0.091 14.994  0.004  4.114   9.4107e-02
   5_bss:   1.229  0.013  0.091 14.994  0.004  4.114   9.4107e-02
   5_xyz:   1.171  0.012  0.087 14.984  0.004  4.118   8.4889e-02
   5_adp:   1.171  0.012  0.087 14.984  0.004  4.118   8.4889e-02
   5_occ:   1.171  0.012  0.087 14.984  0.004  4.118   8.4889e-02
   5_bss:   1.171  0.012  0.087 14.984  0.004  4.118   8.4889e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.806   2.4391e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.806   2.4391e-01
   1_xyz:  10.471  0.114  0.334 82.145  0.049  2.140   1.0183e-01
   1_adp:  10.471  0.114  0.334 82.145  0.049  2.140   1.0183e-01
   1_occ:  10.471  0.114  0.334 82.145  0.049  2.140   1.0183e-01
   2_bss:  10.471  0.114  0.334 82.145  0.049  2.140   1.0183e-01
   2_xyz:   7.715  0.047  0.232 82.401  0.042  2.312   1.2435e-01
   2_adp:   7.715  0.047  0.232 82.401  0.042  2.312   1.2435e-01
   2_occ:   7.715  0.047  0.232 82.401  0.042  2.312   1.2435e-01
   3_bss:   7.715  0.047  0.232 82.401  0.042  2.312   1.2435e-01
   3_xyz:   8.199  0.046  0.239 82.762  0.036  2.365   4.5513e-02
   3_adp:   8.199  0.046  0.239 82.762  0.036  2.365   4.5513e-02
   3_occ:   8.199  0.046  0.239 82.762  0.036  2.365   4.5513e-02
   4_bss:   8.199  0.046  0.239 82.762  0.036  2.365   4.5513e-02
   4_xyz:   7.741  0.064  0.284 83.352  0.039  2.329   7.0223e-02
   4_adp:   7.741  0.064  0.284 83.352  0.039  2.329   7.0223e-02
   4_occ:   7.741  0.064  0.284 83.352  0.039  2.329   7.0223e-02
   5_bss:   7.741  0.064  0.284 83.352  0.039  2.329   7.0223e-02
   5_xyz:   8.121  0.053  0.270 83.443  0.038  2.302   6.0989e-02
   5_adp:   8.121  0.053  0.270 83.443  0.038  2.302   6.0989e-02
   5_occ:   8.121  0.053  0.270 83.443  0.038  2.302   6.0989e-02
   5_bss:   8.121  0.053  0.270 83.443  0.038  2.302   6.0989e-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: 113.09   0.00  16.96 113.09   0.00  12.97  64.32   5.31  38.71
   1_occ: 113.09   0.00  16.96 113.09   0.00  12.97  64.32   5.31  38.71
   2_bss: 113.09   0.00  16.96 113.09   0.00  12.97  64.32   5.31  38.71
   2_xyz: 113.09   0.00  16.96 113.09   0.00  12.97  64.32   5.31  38.71
   2_adp:  95.28   0.00  18.28  80.17   0.00  13.38  95.28   5.49  44.98
   2_occ:  95.28   0.00  18.28  80.17   0.00  13.38  95.28   5.49  44.98
   3_bss:  95.28   0.00  18.28  80.17   0.00  13.38  95.28   5.49  44.98
   3_xyz:  95.28   0.00  18.28  80.17   0.00  13.38  95.28   5.49  44.98
   3_adp:  87.09   0.87  17.30  76.99   0.87  12.95  87.09   2.76  41.03
   3_occ:  87.09   0.87  17.30  76.99   0.87  12.95  87.09   2.76  41.03
   4_bss:  87.09   0.87  17.30  76.99   0.87  12.95  87.09   2.76  41.03
   4_xyz:  87.09   0.87  17.30  76.99   0.87  12.95  87.09   2.76  41.03
   4_adp:  86.42   0.91  17.07  76.86   1.14  12.81  86.42   0.91  40.27
   4_occ:  86.42   0.91  17.07  76.86   1.14  12.81  86.42   0.91  40.27
   5_bss:  86.42   0.91  17.07  76.86   1.14  12.81  86.42   0.91  40.27
   5_xyz:  86.42   0.91  17.07  76.86   1.14  12.81  86.42   0.91  40.27
   5_adp:  94.08   0.00  17.38  88.28   0.00  12.86  94.08   0.78  41.99
   5_occ:  94.08   0.00  17.38  88.28   0.00  12.86  94.08   0.78  41.99
   5_bss:  94.08   0.00  17.38  88.28   0.00  12.86  94.08   0.78  41.99
------------------------------------------------------------------------
 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:    1.283    0.027    0.432
   1_adp:    1.283    0.027    0.432
   1_occ:    1.283    0.027    0.432
   2_bss:    1.283    0.027    0.432
   2_xyz:    1.223    0.058    0.499
   2_adp:    1.223    0.058    0.499
   2_occ:    1.223    0.058    0.499
   3_bss:    1.223    0.058    0.499
   3_xyz:    1.212    0.041    0.545
   3_adp:    1.212    0.041    0.545
   3_occ:    1.212    0.041    0.545
   4_bss:    1.212    0.041    0.545
   4_xyz:    1.238    0.025    0.551
   4_adp:    1.238    0.025    0.551
   4_occ:    1.238    0.025    0.551
   5_bss:    1.238    0.025    0.551
   5_xyz:    1.509    0.033    0.570
   5_adp:    1.509    0.033    0.570
   5_occ:    1.509    0.033    0.570
   5_bss:    1.509    0.033    0.570
------------------------------------------------------------------------

CPU time actual refinement: 327.40


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1142/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_1142/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1142/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1142/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_1142/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 327.26 
  Macro-tasks:
    bulk solvent and scale       = 43.30  
    individual site refinement   = 130.16 
    weights calculation          = 29.99  
    collect and process          = 6.68   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 210.25 
  Micro-tasks:
    mask                            = 1.75   
    f_calc                          = 101.25 
    alpha_beta                      = 8.15   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 109.90 
    fmodel                         = 7.36   
    r_factors                      = 0.29   
    phase_errors                   = 11.09  
    foms                           = 0.31   
    TOTAL for micro-tasks          = 241.25 
NUMBER OF MASK CALCS=  4
Time per interpreted Python bytecode instruction: 4.682 micro seconds
Total CPU time: 5.68 minutes
from_scatterers_fft:    627 calls, 100.82 s
gradients_fft:          572 calls,  96.79 s

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

# Date 2008-01-16 Time 06:31:31 PST -0800 (1200493891.93 s)
Start R-work = 0.4118, R-free = 0.4023 (no bulk solvent and anisotropic scale)
Final R-work = 0.1337, R-free = 0.1804 (no bulk solvent and anisotropic scale)

Start R-work = 0.4012, R-free = 0.3947
Final R-work = 0.1120, R-free = 0.1622