# Date 2008-01-16 Time 05:11:27 PST -0800 (1200489087.18 s)
#phil __OFF__

Command line arguments: "../627.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = idle.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 18863
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 627

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.25, 46.2261, 84.2302, 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: 3.27, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.25, 46.2261, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8895 1.95109
Completeness in resolution range: 0.9537
Completeness with d_max=infinity: 0.95083

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.8895
                             d_min =   1.9511

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.25, 46.2261, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.8895 1.95109
Completeness in resolution range: 0.9537
Completeness with d_max=infinity: 0.95083

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.8899 -  4.1755 [2154/2183]  1943   211   9.8%
  bin  2:  4.1755 -  3.3264 [2074/2090]  1864   210  10.1%
  bin  3:  3.3264 -  2.9095 [2036/2055]  1830   206  10.1%
  bin  4:  2.9095 -  2.6451 [2036/2066]  1835   201   9.9%
  bin  5:  2.6451 -  2.4564 [2024/2043]  1822   202  10.0%
  bin  6:  2.4564 -  2.3121 [1999/2024]  1792   207  10.4%
  bin  7:  2.3121 -  2.1967 [1984/2018]  1789   195   9.8%
  bin  8:  2.1967 -  2.1014 [1989/2019]  1794   195   9.8%
  bin  9:  2.1014 -  2.0207 [1986/2028]  1785   201  10.1%
  bin 10:  2.0207 -  1.9511 [1307/2014]  1176   131  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_627/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.65 -     2.30: 30
        2.30 -     2.95: 1719
        2.95 -     3.60: 4650
        3.60 -     4.25: 9358
        4.25 -     4.90: 13114
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 110 " - " O   HOH Z 355 "  1.653 3.040 -x+1/2,-y+1,z+1/2
  " NH2 ARG A 259 " - " O   HOH Z   3 "  1.708 3.120 -x,y-1/2,-z+1/2
  " O   HOH Z 204 " - " O   HOH Z 296 "  1.795 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 271 " - " O   HOH Z 342 "  1.797 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28866 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_627/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_627/model_refine_001.geo

CPU time processing inputs: 8.83


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.25 46.22605 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4449   r_free= 0.4464   ksol= 0.00   Bsol= 0.00   scale= 0.921    |
|                                                                             |
| 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:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.254655                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8899 -  4.6574 0.99   1396  156 0.3591 0.3529      6.5227      6.5182|
|  2:  4.6574 -  3.7157 0.99   1351  145 0.3797 0.3658       6.764      6.7062|
|  3:  3.7157 -  3.2516 0.99   1321  149 0.4148 0.4455      6.6382      6.7797|
|  4:  3.2516 -  2.9568 0.99   1323  152 0.4180 0.4192      6.4982      6.4593|
|  5:  2.9568 -  2.7463 0.99   1304  141 0.4658 0.4164      6.3441      6.3172|
|  6:  2.7463 -  2.5853 0.99   1299  145 0.4797 0.5285      6.2564      6.2692|
|  7:  2.5853 -  2.4564 0.99   1300  142 0.4686 0.4596      6.2265      6.1959|
|  8:  2.4564 -  2.3499 0.98   1272  148 0.4872 0.4726      6.1472       6.142|
|  9:  2.3499 -  2.2597 0.98   1287  147 0.4893 0.4479      6.1151      6.1025|
| 10:  2.2597 -  2.1820 0.99   1273  135 0.4837 0.4971      6.0757      6.0762|
| 11:  2.1820 -  2.1140 0.99   1294  140 0.5031 0.5784        6.03      6.0931|
| 12:  2.1140 -  2.0537 0.97   1256  138 0.5045 0.4929      5.9575      5.9966|
| 13:  2.0537 -  1.9998 0.99   1274  143 0.5043 0.4866      5.8703       5.806|
| 14:  1.9998 -  1.9511 0.52    680   78 0.5320 0.4817      5.8492      5.7732|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8899 -  4.6574  1396   156  0.72  32.62   0.84     0.76      64113.27|
|  2:  4.6574 -  3.7157  1351   145  0.72  33.14   0.92     0.84      97289.86|
|  3:  3.7157 -  3.2516  1321   149  0.63  41.61   0.94     0.83     106068.53|
|  4:  3.2516 -  2.9568  1323   152  0.54  48.50   0.96     0.76      97019.08|
|  5:  2.9568 -  2.7463  1304   141  0.46  54.67   0.91     0.66      76844.77|
|  6:  2.7463 -  2.5853  1299   145  0.43  57.49   0.91     0.60      67275.90|
|  7:  2.5853 -  2.4564  1300   142  0.43  57.75   0.95     0.59      60915.40|
|  8:  2.4564 -  2.3499  1272   148  0.42  58.00   0.92     0.63      53347.36|
|  9:  2.3499 -  2.2597  1287   147  0.45  55.74   0.95     0.65      46819.17|
| 10:  2.2597 -  2.1820  1273   135  0.45  56.30   0.97     0.65      43308.38|
| 11:  2.1820 -  2.1140  1294   140  0.38  61.77   0.98     0.58      43891.62|
| 12:  2.1140 -  2.0537  1256   138  0.36  63.10   0.99     0.57      41491.73|
| 13:  2.0537 -  1.9998  1274   143  0.36  63.41   0.97     0.56      34800.01|
| 14:  1.9998 -  1.9511   680    78  0.42  58.83   0.93     0.59      26505.90|
|alpha:            min =        0.56 max =            0.84 mean =         0.67|
|beta:             min =    26505.90 max =       106068.53 mean =     63001.40|
|figures of merit: min =        0.00 max =            1.00 mean =         0.49|
|phase err.(work): min =        0.00 max =           90.00 mean =        52.62|
|phase err.(test): min =        0.00 max =           89.84 mean =        52.83|
|-----------------------------------------------------------------------------|

============================== 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 = 8.639956              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.119   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.159361              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.730   (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 |  1.653 -  1.978:       14 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.978 -  2.303:       16 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.303 -  2.627:       84 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.627 -  2.952:     1635 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.952 -  3.277:     1980 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.277 -  3.601:     2670 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.601 -  3.926:     4826 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.926 -  4.251:     4532 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.251 -  4.575:     5991 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.575 -  4.900:     7123 |
|-----------------------------------------------------------------------------|
|-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 |        0.181 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.108    4.900  1.653 |       0.487 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.436)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4449   r_free= 0.4464   ksol= 0.00   Bsol= 0.00   scale= 0.921    |
|                                                                             |
| 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:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.254655                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4328   r_free= 0.4333   ksol= 0.34   Bsol= 22.28   scale= 0.947   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.32,0.90,2.52,0.00,0.00,0.00); trace/3= 0.03                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.63 A                  |
| x-ray target function (ml) for work reflections: 6.250922                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.380136              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.175   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.025916              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.642   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4328      final r-factor (work) = 0.3275          |
| start r-factor (free) = 0.4333      final r-factor (free) = 0.3550          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.0961 = 6.38 * 0.50 * 6.2430 + 1.00 * 0.1807                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.5799 = 6.38 * 0.50 * 6.1025 + 1.00 * 0.1124                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3275      final r-factor (work) = 0.2986          |
| start r-factor (free) = 0.3550      final r-factor (free) = 0.3625          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.2666 = 1.03 * 1.00 * 6.1025 + 1.00 * 0.0059                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.1526 = 1.03 * 1.00 * 5.9802 + 1.00 * 0.0173                               |
|-----------------------------------------------------------------------------|
| number of iterations = 16      |    number of function evaluations = 17     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.436)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    83.09   18.37    None  None   None       |
|    all(noH): 2823   0      0.00    83.09   18.37    None  None   None       |
|    Sol.    : 438    0      1.29    78.28   38.40    None  None   None       |
|    Mac.    : 2385   0      0.00    83.09   14.69    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.309:  718   |   5:    41.544 -  49.853:  118        |
|      1:     8.309 -  16.618:  920   |   6:    49.853 -  58.162:   62        |
|      2:    16.618 -  24.927:  503   |   7:    58.162 -  66.471:   39        |
|      3:    24.927 -  33.235:  276   |   8:    66.471 -  74.780:   23        |
|      4:    33.235 -  41.544:  160   |   9:    74.780 -  83.088:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2986 r_free = 0.3625             target_work(ml) = 5.985         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2981 r_free = 0.3629             target_work(ml) = 5.985         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2981   r_free= 0.3629   ksol= 0.34   Bsol= 22.28   scale= 1.024   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.32,0.90,2.52,0.00,0.00,0.00); trace/3= 0.03                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.46 A                  |
| x-ray target function (ml) for work reflections: 5.985075                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2969   r_free= 0.3613   ksol= 0.34   Bsol= 42.76   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.11,-0.68,0.55,-0.00,0.00,0.00); trace/3= -0.75                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.45 A                  |
| x-ray target function (ml) for work reflections: 5.984011                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.644420              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 96.883   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.299661              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 119.349  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2969      final r-factor (work) = 0.2116          |
| start r-factor (free) = 0.3613      final r-factor (free) = 0.2685          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.9772 = 6.64 * 0.50 * 5.9794 + 1.00 * 0.1124                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.5488 = 6.64 * 0.50 * 5.8576 + 1.00 * 0.0888                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2116      final r-factor (work) = 0.1865          |
| start r-factor (free) = 0.2685      final r-factor (free) = 0.2433          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7725 = 0.30 * 1.00 * 5.8576 + 1.00 * 0.0172                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6971 = 0.30 * 1.00 * 5.6353 + 1.00 * 0.0084                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.436)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    80.70   17.35    None  None   None       |
|    all(noH): 2823   0      0.00    80.70   17.35    None  None   None       |
|    Sol.    : 438    0      3.67    75.10   39.50    None  None   None       |
|    Mac.    : 2385   0      0.00    80.70   13.28    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.070:  591   |   5:    40.351 -  48.421:  102        |
|      1:     8.070 -  16.140: 1268   |   6:    48.421 -  56.491:   89        |
|      2:    16.140 -  24.210:  386   |   7:    56.491 -  64.561:   39        |
|      3:    24.210 -  32.281:  175   |   8:    64.561 -  72.631:   17        |
|      4:    32.281 -  40.351:  151   |   9:    72.631 -  80.701:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1865 r_free = 0.2433             target_work(ml) = 5.587         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1861 r_free = 0.2427             target_work(ml) = 5.585         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1861   r_free= 0.2427   ksol= 0.34   Bsol= 42.76   scale= 1.041   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.11,-0.68,0.55,-0.00,0.00,0.00); trace/3= -0.75                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.585352                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1853   r_free= 0.2408   ksol= 0.34   Bsol= 42.76   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.03,-1.86,-1.02,-0.00,-0.00,-0.00); trace/3= -1.64                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.579688                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.128875              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 92.884   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.189613              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 135.323  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1853      final r-factor (work) = 0.1436          |
| start r-factor (free) = 0.2408      final r-factor (free) = 0.1882          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.9061 = 3.13 * 0.50 * 5.6361 + 1.00 * 0.0888                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.6216 = 3.13 * 0.50 * 5.4743 + 1.00 * 0.0574                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1436      final r-factor (work) = 0.1347          |
| start r-factor (free) = 0.1882      final r-factor (free) = 0.1777          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0463 = 0.19 * 1.00 * 5.4743 + 1.00 * 0.0083                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0167 = 0.19 * 1.00 * 5.3139 + 1.00 * 0.0092                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.436)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    80.93   17.07    None  None   None       |
|    all(noH): 2823   0      0.00    80.93   17.07    None  None   None       |
|    Sol.    : 438    0      4.93    74.68   39.85    None  None   None       |
|    Mac.    : 2385   0      0.00    80.93   12.89    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.093:  514   |   5:    40.465 -  48.558:  101        |
|      1:     8.093 -  16.186: 1436   |   6:    48.558 -  56.651:   87        |
|      2:    16.186 -  24.279:  358   |   7:    56.651 -  64.743:   41        |
|      3:    24.279 -  32.372:  134   |   8:    64.743 -  72.836:   23        |
|      4:    32.372 -  40.465:  126   |   9:    72.836 -  80.929:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1347 r_free = 0.1777             target_work(ml) = 5.283         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1345 r_free = 0.1774             target_work(ml) = 5.282         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1345   r_free= 0.1774   ksol= 0.34   Bsol= 42.76   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.03,-1.86,-1.02,-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: 5.282039                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1346   r_free= 0.1773   ksol= 0.33   Bsol= 42.76   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.55,-2.52,-1.73,-0.00,-0.00,-0.00); trace/3= -2.27                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.281436                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.712042              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 105.979  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.445436              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 92.827   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1346      final r-factor (work) = 0.1169          |
| start r-factor (free) = 0.1773      final r-factor (free) = 0.1593          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.2688 = 2.71 * 0.50 * 5.3180 + 1.00 * 0.0574                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.1417 = 2.71 * 0.50 * 5.2209 + 1.00 * 0.0620                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1169      final r-factor (work) = 0.1129          |
| start r-factor (free) = 0.1593      final r-factor (free) = 0.1569          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3339 = 0.45 * 1.00 * 5.2209 + 1.00 * 0.0083                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3079 = 0.45 * 1.00 * 5.1490 + 1.00 * 0.0144                               |
|-----------------------------------------------------------------------------|
| number of iterations = 24      |    number of function evaluations = 25     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.436)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.07   17.22    None  None   None       |
|    all(noH): 2823   0      0.00    91.07   17.22    None  None   None       |
|    Sol.    : 438    0      4.68    85.51   40.99    None  None   None       |
|    Mac.    : 2385   0      0.00    91.07   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 -   9.107:  815   |   5:    45.535 -  54.642:  107        |
|      1:     9.107 -  18.214: 1299   |   6:    54.642 -  63.749:   63        |
|      2:    18.214 -  27.321:  253   |   7:    63.749 -  72.857:   38        |
|      3:    27.321 -  36.428:  129   |   8:    72.857 -  81.964:   10        |
|      4:    36.428 -  45.535:  106   |   9:    81.964 -  91.071:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1129 r_free = 0.1569             target_work(ml) = 5.141         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1129 r_free = 0.1567             target_work(ml) = 5.140         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1129   r_free= 0.1567   ksol= 0.33   Bsol= 42.76   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.55,-2.52,-1.73,-0.00,-0.00,-0.00); trace/3= -2.27                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.139957                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1128   r_free= 0.1567   ksol= 0.32   Bsol= 40.01   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.44,-2.48,-1.78,-0.00,-0.00,-0.00); trace/3= -2.24                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.139827                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.330224              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 146.067  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.212430              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 95.096   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1128      final r-factor (work) = 0.1131          |
| start r-factor (free) = 0.1567      final r-factor (free) = 0.1562          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.4863 = 1.33 * 0.50 * 5.1485 + 1.00 * 0.0620                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.4698 = 1.33 * 0.50 * 5.1428 + 1.00 * 0.0492                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1131      final r-factor (work) = 0.1131          |
| start r-factor (free) = 0.1562      final r-factor (free) = 0.1557          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1041 = 0.21 * 1.00 * 5.1428 + 1.00 * 0.0116                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0999 = 0.21 * 1.00 * 5.1416 + 1.00 * 0.0077                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.436)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.69    91.81   16.92    None  None   None       |
|    all(noH): 2823   0      1.69    91.81   16.92    None  None   None       |
|    Sol.    : 438    0      5.98    87.75   39.68    None  None   None       |
|    Mac.    : 2385   0      1.69    91.81   12.74    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.695 -  10.706: 1202   |   5:    46.750 -  55.761:   96        |
|      1:    10.706 -  19.717:  988   |   6:    55.761 -  64.772:   52        |
|      2:    19.717 -  28.728:  210   |   7:    64.772 -  73.784:   25        |
|      3:    28.728 -  37.739:  131   |   8:    73.784 -  82.795:    8        |
|      4:    37.739 -  46.750:  108   |   9:    82.795 -  91.806:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1131 r_free = 0.1557             target_work(ml) = 5.141         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1130 r_free = 0.1556             target_work(ml) = 5.140         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1130   r_free= 0.1556   ksol= 0.32   Bsol= 40.01   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.44,-2.48,-1.78,-0.00,-0.00,-0.00); trace/3= -2.24                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.140193                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8899 -  4.6574 0.99   1396  156 0.0999 0.1227       5.374       5.505|
|  2:  4.6574 -  3.7157 0.99   1351  145 0.0871 0.1187      5.4525      5.6815|
|  3:  3.7157 -  3.2516 0.99   1321  149 0.1098 0.1501      5.5035       5.849|
|  4:  3.2516 -  2.9568 0.99   1323  152 0.1240 0.1591      5.4699      5.6066|
|  5:  2.9568 -  2.7463 0.99   1304  141 0.1315 0.1652      5.2954      5.4506|
|  6:  2.7463 -  2.5853 0.99   1299  145 0.1187 0.1574       5.166      5.3639|
|  7:  2.5853 -  2.4564 0.99   1300  142 0.1225 0.1589      5.1361        5.33|
|  8:  2.4564 -  2.3499 0.98   1272  148 0.1174 0.1756      5.0379      5.3238|
|  9:  2.3499 -  2.2597 0.98   1287  147 0.1163 0.1798      5.0219      5.3047|
| 10:  2.2597 -  2.1820 0.99   1273  135 0.1138 0.1742      4.9475      5.1922|
| 11:  2.1820 -  2.1140 0.99   1294  140 0.1180 0.1730       4.949      5.2844|
| 12:  2.1140 -  2.0537 0.97   1256  138 0.1089 0.1555      4.8559      5.0619|
| 13:  2.0537 -  1.9998 0.99   1274  143 0.1187 0.1835      4.7956      5.0662|
| 14:  1.9998 -  1.9511 0.52    680   78 0.1061 0.1494      4.6637      4.8983|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8899 -  4.6574  1396   156  0.95   8.30   0.99     0.96       6246.98|
|  2:  4.6574 -  3.7157  1351   145  0.95   7.87   1.03     1.02       8903.07|
|  3:  3.7157 -  3.2516  1321   149  0.93  11.76   1.04     1.03      10813.68|
|  4:  3.2516 -  2.9568  1323   152  0.92  13.32   1.01     0.99      10095.53|
|  5:  2.9568 -  2.7463  1304   141  0.91  15.05   0.99     0.97       7383.06|
|  6:  2.7463 -  2.5853  1299   145  0.91  14.81   0.99     0.97       6233.12|
|  7:  2.5853 -  2.4564  1300   142  0.91  14.52   0.99     0.97       5610.61|
|  8:  2.4564 -  2.3499  1272   148  0.91  14.99   0.99     0.97       4882.85|
|  9:  2.3499 -  2.2597  1287   147  0.91  14.63   1.01     1.00       4803.31|
| 10:  2.2597 -  2.1820  1273   135  0.90  15.32   1.00     0.97       4177.62|
| 11:  2.1820 -  2.1140  1294   140  0.90  16.22   1.01     0.98       4357.29|
| 12:  2.1140 -  2.0537  1256   138  0.92  14.74   1.01     0.99       3798.25|
| 13:  2.0537 -  1.9998  1274   143  0.90  16.12   1.01     1.00       3267.65|
| 14:  1.9998 -  1.9511   680    78  0.92  14.43   0.99     0.96       2490.46|
|alpha:            min =        0.96 max =            1.03 mean =         0.99|
|beta:             min =     2490.46 max =        10813.68 mean =      6091.02|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.98 mean =        13.63|
|phase err.(test): min =        0.00 max =           89.55 mean =        13.24|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1130   r_free= 0.1557   ksol= 0.32   Bsol= 39.95   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.27,-2.34,-1.65,-0.00,-0.00,-0.00); trace/3= -2.09                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.140251                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.89 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1130   r_free= 0.1557   ksol= 0.32   Bsol= 39.95   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.27,-2.34,-1.65,-0.00,-0.00,-0.00); trace/3= -2.09                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.140251                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.8899 -  4.6574 0.99   1396  156 0.1000 0.1228      5.3746       5.506|
|  2:  4.6574 -  3.7157 0.99   1351  145 0.0871 0.1187      5.4527      5.6814|
|  3:  3.7157 -  3.2516 0.99   1321  149 0.1098 0.1501      5.5035      5.8492|
|  4:  3.2516 -  2.9568 0.99   1323  152 0.1240 0.1591      5.4699      5.6066|
|  5:  2.9568 -  2.7463 0.99   1304  141 0.1314 0.1652      5.2953      5.4503|
|  6:  2.7463 -  2.5853 0.99   1299  145 0.1187 0.1575       5.166      5.3642|
|  7:  2.5853 -  2.4564 0.99   1300  142 0.1225 0.1589      5.1363      5.3302|
|  8:  2.4564 -  2.3499 0.98   1272  148 0.1174 0.1756       5.038      5.3238|
|  9:  2.3499 -  2.2597 0.98   1287  147 0.1162 0.1799      5.0219       5.305|
| 10:  2.2597 -  2.1820 0.99   1273  135 0.1138 0.1743      4.9476      5.1922|
| 11:  2.1820 -  2.1140 0.99   1294  140 0.1179 0.1730       4.949      5.2844|
| 12:  2.1140 -  2.0537 0.97   1256  138 0.1089 0.1555      4.8557      5.0617|
| 13:  2.0537 -  1.9998 0.99   1274  143 0.1187 0.1834      4.7955      5.0658|
| 14:  1.9998 -  1.9511 0.52    680   78 0.1061 0.1494      4.6636      4.8983|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.8899 -  4.6574  1396   156  0.95   8.31   0.99     0.96       6257.38|
|  2:  4.6574 -  3.7157  1351   145  0.95   7.88   1.03     1.02       8912.21|
|  3:  3.7157 -  3.2516  1321   149  0.93  11.77   1.04     1.03      10817.39|
|  4:  3.2516 -  2.9568  1323   152  0.92  13.32   1.02     1.00      10093.08|
|  5:  2.9568 -  2.7463  1304   141  0.91  15.05   1.00     0.97       7383.02|
|  6:  2.7463 -  2.5853  1299   145  0.91  14.81   0.99     0.97       6233.16|
|  7:  2.5853 -  2.4564  1300   142  0.91  14.52   1.00     0.97       5612.63|
|  8:  2.4564 -  2.3499  1272   148  0.91  15.00   1.00     0.97       4883.49|
|  9:  2.3499 -  2.2597  1287   147  0.91  14.64   1.02     1.00       4805.00|
| 10:  2.2597 -  2.1820  1273   135  0.90  15.32   1.01     0.97       4178.32|
| 11:  2.1820 -  2.1140  1294   140  0.90  16.22   1.01     0.99       4358.19|
| 12:  2.1140 -  2.0537  1256   138  0.92  14.74   1.02     1.00       3796.16|
| 13:  2.0537 -  1.9998  1274   143  0.90  16.12   1.02     1.01       3266.11|
| 14:  1.9998 -  1.9511   680    78  0.92  14.42   1.00     0.97       2489.47|
|alpha:            min =        0.96 max =            1.03 mean =         0.99|
|beta:             min =     2489.47 max =        10817.39 mean =      6092.77|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.98 mean =        13.64|
|phase err.(test): min =        0.00 max =           89.55 mean =        13.24|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.436)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.63    91.75   16.86    None  None   None       |
|    all(noH): 2823   0      1.63    91.75   16.86    None  None   None       |
|    Sol.    : 438    0      5.92    87.69   39.61    None  None   None       |
|    Mac.    : 2385   0      1.63    91.75   12.68    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.634 -  10.645: 1202   |   5:    46.690 -  55.701:   96        |
|      1:    10.645 -  19.656:  988   |   6:    55.701 -  64.712:   52        |
|      2:    19.656 -  28.667:  210   |   7:    64.712 -  73.723:   25        |
|      3:    28.667 -  37.679:  131   |   8:    73.723 -  82.734:    8        |
|      4:    37.679 -  46.690:  108   |   9:    82.734 -  91.745:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 310         
Filter by distance & map next to the model:
   mapped sites are within: 0.583 - 4.592
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 309 from: 310
   mapped sites are within: 0.729 - 4.592

peak=    6.348 closest distance to " NE2 GLN A  11 " =    1.261
peak=    5.962 closest distance to " O   HOH Z 126 " =    2.019
peak=    5.869 closest distance to " O   HOH Z 144 " =    1.832
peak=    5.847 closest distance to " O   HOH Z 278 " =    1.382
peak=    5.460 closest distance to " O   HOH Z 236 " =    1.529
peak=    5.370 closest distance to " NH2 ARG A  56 " =    2.029
peak=    5.269 closest distance to " CG  PRO A  54 " =    1.281
peak=    5.130 closest distance to " CG  PRO A 213 " =    1.279
peak=    5.050 closest distance to " O   HOH Z 427 " =    2.500
peak=    5.045 closest distance to " CB  ARG A 275 " =    0.923
peak=    4.980 closest distance to " O   HOH Z 124 " =    1.491
peak=    4.965 closest distance to " CB  SER A   3 " =    1.402
peak=    4.869 closest distance to " O   HOH Z 193 " =    1.807
peak=    4.854 closest distance to " CB  GLN A 223 " =    1.491
peak=    4.852 closest distance to " CG  PRO A  90 " =    1.254
peak=    4.837 closest distance to " CG  PRO A 198 " =    1.313
peak=    4.773 closest distance to " O   HOH Z 214 " =    1.269
peak=    4.755 closest distance to " CB  SER A  63 " =    1.262
peak=    4.656 closest distance to " O   HOH Z 108 " =    1.564
peak=    4.631 closest distance to " O   HOH Z 207 " =    1.658
peak=    4.627 closest distance to " O   HOH Z  78 " =    1.790
peak=    4.609 closest distance to " O   HOH Z 260 " =    1.285
peak=    4.553 closest distance to " CB  ASN A 148 " =    1.406
peak=    4.548 closest distance to " O   HOH Z 423 " =    1.553
peak=    4.546 closest distance to " O   HOH Z  11 " =    1.591
peak=    4.520 closest distance to " O   HOH Z 134 " =    1.397
peak=    4.503 closest distance to " CB  PRO A  54 " =    0.995
peak=    4.488 closest distance to " O   HOH Z 352 " =    1.643
peak=    4.486 closest distance to " CG2 VAL A 257 " =    0.945
peak=    4.481 closest distance to " CB  GLU A 128 " =    1.066
peak=    4.462 closest distance to " O   HOH Z 232 " =    2.231
peak=    4.423 closest distance to " O   HOH Z 202 " =    1.323
peak=    4.355 closest distance to " O   HOH Z 234 " =    3.696
peak=    4.348 closest distance to " O   HOH Z 316 " =    3.002
peak=    4.328 closest distance to " O   HOH Z 272 " =    1.800
peak=    4.319 closest distance to " C   PRO A 198 " =    1.526
peak=    4.315 closest distance to " CB  TYR A 169 " =    0.776
peak=    4.301 closest distance to " O   HOH Z 287 " =    1.756
peak=    4.250 closest distance to " CB  GLN A 183 " =    1.155
peak=    4.231 closest distance to " CG  GLN A  11 " =    2.114
peak=    4.216 closest distance to " ND2 ASN A 187 " =    1.584
peak=    4.196 closest distance to " OD1 ASN A  69 " =    2.781
peak=    4.194 closest distance to " CB  ARG A 139 " =    1.007
peak=    4.172 closest distance to " NZ  LYS A 117 " =    3.196
peak=    4.149 closest distance to " CB  ARG A 102 " =    0.847
peak=    4.148 closest distance to " O   HOH Z  21 " =    1.706
peak=    4.144 closest distance to " CA  GLY A 241 " =    3.616
peak=    4.129 closest distance to " O   HOH Z   9 " =    2.333
peak=    4.122 closest distance to " O   HOH Z 371 " =    1.685
peak=    4.114 closest distance to " CB  GLU A 152 " =    1.289
peak=    4.100 closest distance to " CB  TRP A 179 " =    1.287
peak=    4.083 closest distance to " O   HOH Z 425 " =    1.380
peak=    4.077 closest distance to " OD2 ASP A 286 " =    2.639
peak=    4.055 closest distance to " O   HOH Z   1 " =    1.716
peak=    4.052 closest distance to " O   HOH Z   7 " =    1.311
peak=    4.038 closest distance to " CA  TYR A  30 " =    0.970
peak=    4.031 closest distance to " O   HOH Z 380 " =    1.584
peak=    4.012 closest distance to " CG1 ILE A  33 " =    1.269
peak=    3.995 closest distance to " O   HOH Z  10 " =    1.782
peak=    3.991 closest distance to " CB  LEU A 228 " =    1.081
peak=    3.985 closest distance to " O   HOH Z 298 " =    1.928
peak=    3.961 closest distance to " O   HOH Z 128 " =    2.005
peak=    3.956 closest distance to " O   HOH Z  59 " =    1.604
peak=    3.947 closest distance to " OD1BASN A 224 " =    2.151
peak=    3.922 closest distance to " O   SER A  87 " =    2.309
peak=    3.919 closest distance to " O   HOH Z  61 " =    1.625
peak=    3.911 closest distance to " O   HOH Z 369 " =    2.182
peak=    3.906 closest distance to " O   HOH Z 344 " =    2.926
peak=    3.891 closest distance to " O   HOH Z  73 " =    1.736
peak=    3.886 closest distance to " O   HOH Z 261 " =    1.610
peak=    3.875 closest distance to " O   HOH Z   1 " =    1.689
peak=    3.872 closest distance to " O   HOH Z 368 " =    3.595
peak=    3.870 closest distance to " O   HOH Z 106 " =    2.289
peak=    3.869 closest distance to " O   HOH Z 313 " =    1.671
peak=    3.866 closest distance to " O   HOH Z 276 " =    1.345
peak=    3.854 closest distance to " O   HOH Z 132 " =    2.157
peak=    3.853 closest distance to " C   ALA A 299 " =    0.976
peak=    3.842 closest distance to " O   HOH Z  97 " =    1.963
peak=    3.836 closest distance to " CG  ARG A  66 " =    2.351
peak=    3.834 closest distance to " O   HOH Z 282 " =    1.765
peak=    3.814 closest distance to " OG BSER A 164 " =    2.497
peak=    3.813 closest distance to " CA  ALA A  21 " =    1.087
peak=    3.806 closest distance to " O   HOH Z 371 " =    3.130
peak=    3.803 closest distance to " N   PHE A 130 " =    1.325
peak=    3.794 closest distance to " CB  VAL A 265 " =    1.318
peak=    3.782 closest distance to " O   HOH Z 368 " =    1.811
peak=    3.779 closest distance to " O   HOH Z  40 " =    2.192
peak=    3.775 closest distance to " O   HOH Z 247 " =    1.193
peak=    3.772 closest distance to " O   HOH Z 286 " =    2.412
peak=    3.767 closest distance to " O   HOH Z 132 " =    1.104
peak=    3.766 closest distance to " O   HOH Z 353 " =    2.460
peak=    3.752 closest distance to " CG  GLU A 277 " =    2.113
peak=    3.744 closest distance to " NH1BARG A 145 " =    1.408
peak=    3.736 closest distance to " O   HOH Z 403 " =    1.380
peak=    3.734 closest distance to " O   HOH Z   6 " =    2.080
peak=    3.731 closest distance to " CA  ASN A 215 " =    1.183
peak=    3.730 closest distance to " O   HOH Z  88 " =    2.921
peak=    3.726 closest distance to " CG  PRO A 243 " =    1.100
peak=    3.711 closest distance to " O   HOH Z 263 " =    2.214
peak=    3.703 closest distance to " CG  PRO A 280 " =    0.763
peak=    3.691 closest distance to " O   HOH Z 271 " =    2.014
peak=    3.689 closest distance to " CG  TRP A 179 " =    2.248
peak=    3.688 closest distance to " O   HOH Z 281 " =    4.592
peak=    3.687 closest distance to " CD BLYS A 290 " =    1.173
peak=    3.683 closest distance to " CA  THR A 264 " =    0.791
peak=    3.676 closest distance to " O   HOH Z  44 " =    2.007
peak=    3.675 closest distance to " CG2 THR A 221 " =    1.193
peak=    3.671 closest distance to " O   HOH Z 133 " =    1.402
peak=    3.667 closest distance to " O   HOH Z 425 " =    1.947
peak=    3.651 closest distance to " O   HOH Z 260 " =    1.106
peak=    3.650 closest distance to " NH1AARG A 145 " =    1.033
peak=    3.636 closest distance to " O   HOH Z 409 " =    2.324
peak=    3.635 closest distance to " O   HOH Z 193 " =    1.972
peak=    3.628 closest distance to " O   HOH Z 419 " =    1.990
peak=    3.627 closest distance to " O   HOH Z 334 " =    2.800
peak=    3.626 closest distance to " O   HOH Z 227 " =    2.110
peak=    3.626 closest distance to " O   HOH Z 394 " =    1.466
peak=    3.625 closest distance to " N   ASN A  39 " =    1.112
peak=    3.625 closest distance to " O   HOH Z 284 " =    1.534
peak=    3.624 closest distance to " CB  PRO A 198 " =    0.910
peak=    3.618 closest distance to " NH1 ARG A  14 " =    1.055
peak=    3.617 closest distance to " N   ARG A 156 " =    1.229
peak=    3.614 closest distance to " O   HOH Z 155 " =    1.613
peak=    3.604 closest distance to " O   HOH Z 227 " =    1.771
peak=    3.591 closest distance to " O   HOH Z 326 " =    1.418
peak=    3.582 closest distance to " O  BHOH Z  74 " =    1.540
peak=    3.582 closest distance to " O   HOH Z 389 " =    2.822
peak=    3.572 closest distance to " O   HOH Z 153 " =    1.758
peak=    3.569 closest distance to " CG2BVAL A  41 " =    0.762
peak=    3.564 closest distance to " CA  VAL A  41 " =    0.920
peak=    3.557 closest distance to " O   HOH Z  66 " =    2.150
peak=    3.557 closest distance to " O   HOH Z 357 " =    1.782
peak=    3.551 closest distance to " O   HOH Z 132 " =    2.523
peak=    3.549 closest distance to " N   GLN A 278 " =    0.914
peak=    3.542 closest distance to " CB  SER A 216 " =    0.747
peak=    3.538 closest distance to " O   HOH Z 126 " =    1.459
peak=    3.538 closest distance to " O   HOH Z 213 " =    1.969
peak=    3.533 closest distance to " O   HOH Z  61 " =    1.672
peak=    3.532 closest distance to " O   HOH Z 158 " =    2.905
peak=    3.528 closest distance to " O   HOH Z  43 " =    1.882
peak=    3.524 closest distance to " O   HOH Z  48 " =    1.442
peak=    3.523 closest distance to " O   HOH Z 346 " =    1.593
peak=    3.522 closest distance to " O   HOH Z  68 " =    1.627
peak=    3.518 closest distance to " CA  LEU A 282 " =    1.367
peak=    3.495 closest distance to " CB  ALA A  34 " =    1.074
peak=    3.494 closest distance to " O   HOH Z  64 " =    1.958
peak=    3.491 closest distance to " O   HOH Z 366 " =    2.683
peak=    3.488 closest distance to " O   HOH Z  93 " =    2.011
peak=    3.483 closest distance to " CD2 LEU A 255 " =    1.035
peak=    3.480 closest distance to " CB  TRP A 266 " =    1.070
peak=    3.472 closest distance to " CA  THR A 221 " =    0.924
peak=    3.462 closest distance to " CB  ALA A  21 " =    1.880
peak=    3.457 closest distance to " O   HOH Z 379 " =    1.870
peak=    3.457 closest distance to " O   HOH Z 125 " =    2.149
peak=    3.456 closest distance to " O   HOH Z 193 " =    1.540
peak=    3.453 closest distance to " O   HOH Z  59 " =    1.943
peak=    3.451 closest distance to " CE1 TYR A 186 " =    1.327
peak=    3.451 closest distance to " NE AARG A 275 " =    1.362
peak=    3.450 closest distance to " NH2AARG A 190 " =    1.439
peak=    3.449 closest distance to " CB  ARG A  79 " =    1.269
peak=    3.449 closest distance to " CG  LEU A 167 " =    1.161
peak=    3.440 closest distance to " O   HOH Z 172 " =    3.135
peak=    3.434 closest distance to " O   HOH Z 192 " =    1.728
peak=    3.432 closest distance to " O   HOH Z 108 " =    1.789
peak=    3.430 closest distance to " O   HOH Z  63 " =    1.574
peak=    3.422 closest distance to " O   HOH Z 116 " =    2.552
peak=    3.421 closest distance to " O   MET A 105 " =    1.760
peak=    3.412 closest distance to " O   HOH Z 128 " =    1.618
peak=    3.412 closest distance to " O   HOH Z 180 " =    2.097
peak=    3.405 closest distance to " CD  ARG A 138 " =    0.729
peak=    3.403 closest distance to " O   HOH Z 173 " =    2.007
peak=    3.401 closest distance to " O   HOH Z 334 " =    1.442
peak=    3.401 closest distance to " CD2 TRP A 179 " =    1.299
peak=    3.401 closest distance to " O   HOH Z  50 " =    1.535
peak=    3.400 closest distance to " O   HOH Z 269 " =    3.339
peak=    3.398 closest distance to " O   HOH Z 407 " =    1.930
peak=    3.391 closest distance to " CB  ILE A 234 " =    0.980
peak=    3.385 closest distance to " CG AARG A 275 " =    1.034
peak=    3.383 closest distance to " O   HOH Z 146 " =    1.719
peak=    3.381 closest distance to " O   HOH Z 222 " =    2.472
peak=    3.379 closest distance to " OG  SER A  22 " =    2.737
peak=    3.378 closest distance to " CB  ALA A 291 " =    1.473
peak=    3.372 closest distance to " O   HOH Z 392 " =    1.401
peak=    3.370 closest distance to " CE  LYS A  76 " =    0.872
peak=    3.363 closest distance to " O   HOH Z 156 " =    2.738
peak=    3.361 closest distance to " O   HOH Z 119 " =    1.486
peak=    3.356 closest distance to " O   HOH Z 374 " =    2.548
peak=    3.353 closest distance to " O   HOH Z 250 " =    1.416
peak=    3.349 closest distance to " N   HIS A  86 " =    1.786
peak=    3.345 closest distance to " CG  GLN A  77 " =    2.215
peak=    3.345 closest distance to " CB  ASP A 171 " =    0.866
peak=    3.337 closest distance to " O   HOH Z 209 " =    2.381
peak=    3.333 closest distance to " O   HOH Z 423 " =    2.227
peak=    3.331 closest distance to " O   HOH Z 188 " =    1.908
peak=    3.330 closest distance to " NH2BARG A 145 " =    2.109
peak=    3.329 closest distance to " O   HOH Z 269 " =    1.084
peak=    3.329 closest distance to " O   HOH Z 291 " =    1.910
peak=    3.324 closest distance to " CA  VAL A 126 " =    1.120
peak=    3.319 closest distance to " CD  LYS A 166 " =    1.277
peak=    3.318 closest distance to " O   HOH Z 327 " =    1.770
peak=    3.315 closest distance to " CB  ASN A  39 " =    0.846
peak=    3.313 closest distance to " NZ  LYS A  76 " =    1.324
peak=    3.312 closest distance to " N   TYR A  15 " =    0.960
peak=    3.311 closest distance to " O   HOH Z 391 " =    3.020
peak=    3.310 closest distance to " O   HOH Z 151 " =    1.619
peak=    3.309 closest distance to " CB  VAL A 265 " =    2.050
peak=    3.306 closest distance to " O   HOH Z 212 " =    1.519
peak=    3.305 closest distance to " O   HOH Z 258 " =    2.268
peak=    3.305 closest distance to " CA  MET A  40 " =    1.072
peak=    3.301 closest distance to " O   HOH Z 278 " =    1.350
peak=    3.300 closest distance to " O   HOH Z 128 " =    2.249
peak=    3.297 closest distance to " O   HOH Z 437 " =    1.957
peak=    3.292 closest distance to " CB  VAL A 202 " =    1.616
peak=    3.292 closest distance to " O   HOH Z 217 " =    1.545
peak=    3.292 closest distance to " O   HOH Z 403 " =    1.496
peak=    3.289 closest distance to " O   HOH Z 426 " =    1.673
peak=    3.288 closest distance to " CB  GLU A 152 " =    1.365
peak=    3.281 closest distance to " O   HOH Z 345 " =    3.344
peak=    3.279 closest distance to " O   GLY A 147 " =    1.533
peak=    3.277 closest distance to " O   HOH Z 291 " =    1.590
peak=    3.277 closest distance to " CD  PRO A 243 " =    1.663
peak=    3.274 closest distance to " CE AMET A  47 " =    1.264
peak=    3.268 closest distance to " O   HOH Z 112 " =    2.447
peak=    3.267 closest distance to " OD1 ASP A 238 " =    1.072
peak=    3.262 closest distance to " O   HOH Z 295 " =    1.509
peak=    3.262 closest distance to " CB  TYR A 116 " =    0.944
peak=    3.260 closest distance to " CB  LEU A 143 " =    1.067
peak=    3.256 closest distance to " CD  ARG A 159 " =    0.735
peak=    3.251 closest distance to " O   HOH Z 244 " =    1.655
peak=    3.248 closest distance to " O   HOH Z 115 " =    1.469
peak=    3.246 closest distance to " CG1BVAL A  72 " =    1.381
peak=    3.243 closest distance to " CB  THR A 157 " =    1.002
peak=    3.243 closest distance to " O   HOH Z 189 " =    1.630
peak=    3.240 closest distance to " O   HOH Z 261 " =    2.063
peak=    3.237 closest distance to " O   HOH Z 389 " =    1.565
peak=    3.232 closest distance to " CA  ILE A 263 " =    1.102
peak=    3.232 closest distance to " O   HOH Z 258 " =    1.805
peak=    3.226 closest distance to " O   HOH Z 365 " =    3.144
peak=    3.221 closest distance to " CA  ALA A 154 " =    0.968
peak=    3.219 closest distance to " O   HOH Z 352 " =    1.597
peak=    3.219 closest distance to " O   HOH Z 128 " =    2.145
peak=    3.217 closest distance to " NE2 GLN A  73 " =    3.378
peak=    3.216 closest distance to " CA  ALA A 233 " =    1.068
peak=    3.211 closest distance to " N   ASN A 127 " =    1.283
peak=    3.211 closest distance to " O   HOH Z 289 " =    1.363
peak=    3.210 closest distance to " O   HOH Z 430 " =    1.652
peak=    3.210 closest distance to " NZ  LYS A  48 " =    2.084
peak=    3.207 closest distance to " O   HOH Z 163 " =    1.932
peak=    3.204 closest distance to " O   HOH Z  54 " =    1.564
peak=    3.204 closest distance to " O   HOH Z 285 " =    1.615
peak=    3.203 closest distance to " CB  GLN A  88 " =    1.213
peak=    3.202 closest distance to " OG  SER A  62 " =    3.051
peak=    3.200 closest distance to " O   HOH Z  44 " =    3.245
peak=    3.200 closest distance to " CB  ARG A 190 " =    1.720
peak=    3.199 closest distance to " O   HOH Z 148 " =    3.244
peak=    3.196 closest distance to " N   GLY A 196 " =    0.982
peak=    3.192 closest distance to " O   HOH Z 286 " =    2.261
peak=    3.188 closest distance to " CD2 LEU A 261 " =    1.450
peak=    3.187 closest distance to " O   HOH Z  63 " =    2.159
peak=    3.186 closest distance to " CB  LEU A 300 " =    1.025
peak=    3.181 closest distance to " O   HOH Z  97 " =    1.308
peak=    3.179 closest distance to " CB  THR A  31 " =    1.713
peak=    3.176 closest distance to " O   HOH Z 388 " =    2.055
peak=    3.175 closest distance to " O   SER A  26 " =    1.536
peak=    3.175 closest distance to " O   HOH Z 245 " =    1.258
peak=    3.174 closest distance to " CG  MET A 185 " =    1.306
peak=    3.172 closest distance to " O   HOH Z 216 " =    2.247
peak=    3.168 closest distance to " CB  MET A  47 " =    1.218
peak=    3.167 closest distance to " O   HOH Z 154 " =    2.002
peak=    3.167 closest distance to " CB  TYR A 169 " =    1.235
peak=    3.165 closest distance to " CG2 ILE A 120 " =    1.258
peak=    3.162 closest distance to " CG2 THR A 220 " =    0.988
peak=    3.162 closest distance to " CB  LEU A 255 " =    0.792
peak=    3.162 closest distance to " O   HOH Z 135 " =    1.636
peak=    3.161 closest distance to " N   GLY A 241 " =    1.407
peak=    3.160 closest distance to " CB  LYS A 117 " =    1.151
peak=    3.160 closest distance to " NH2 ARG A 219 " =    1.858
peak=    3.159 closest distance to " CG  GLN A  88 " =    1.010
peak=    3.157 closest distance to " CB  ARG A 138 " =    0.904
peak=    3.152 closest distance to " CA  PHE A 283 " =    1.175
peak=    3.152 closest distance to " CB  LYS A 193 " =    0.970
peak=    3.148 closest distance to " O   GLY A 229 " =    1.384
peak=    3.147 closest distance to " O   HOH Z  43 " =    2.673
peak=    3.145 closest distance to " O   HOH Z 218 " =    2.050
peak=    3.145 closest distance to " CA  ALA A 248 " =    1.174
peak=    3.139 closest distance to " O   HOH Z 287 " =    1.949
peak=    3.135 closest distance to " CB  SER A  26 " =    1.607
peak=    3.130 closest distance to " CA  SER A  87 " =    0.929
peak=    3.126 closest distance to " O  BHOH Z 338 " =    2.325
peak=    3.125 closest distance to " OG BSER A 258 " =    3.529
peak=    3.121 closest distance to " O   HOH Z 273 " =    3.117
peak=    3.120 closest distance to " O   ALA A   1 " =    1.514
peak=    3.115 closest distance to " O   HOH Z 418 " =    2.464
peak=    3.115 closest distance to " O   HOH Z 260 " =    2.119
peak=    3.113 closest distance to " CB  GLU A 277 " =    3.464
peak=    3.106 closest distance to " O   HOH Z 181 " =    2.059
peak=    3.105 closest distance to " O   HOH Z  88 " =    2.475
peak=    3.102 closest distance to " CA  ARG A  56 " =    1.918
peak=    3.091 closest distance to " CB  SER A 276 " =    1.132
peak=    3.089 closest distance to " CD2 LEU A 255 " =    1.699
peak=    3.078 closest distance to " NH2BARG A 190 " =    1.570
peak=    3.077 closest distance to " O   GLN A 194 " =    1.790
peak=    3.074 closest distance to " CG1 ILE A 151 " =    0.902
peak=    3.068 closest distance to " O   HOH Z 130 " =    2.346
peak=    3.062 closest distance to " CB  PRO A 243 " =    1.230
peak=    3.062 closest distance to " O   HOH Z 389 " =    1.266
peak=    3.047 closest distance to " O   HOH Z 211 " =    2.239
peak=    3.047 closest distance to " O   ALA A 165 " =    1.358
peak=    3.039 closest distance to " OH  TYR A 116 " =    0.995

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 182         
Filter by distance & map next to the model:
   mapped sites are within: 0.767 - 5.891
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 182 from: 182
   mapped sites are within: 0.767 - 5.891

peak=   -4.602 closest distance to " O   PRO A 198 " =    1.272
peak=   -4.472 closest distance to " O   HOH Z 290 " =    1.037
peak=   -4.470 closest distance to " CB  PRO A 243 " =    2.533
peak=   -4.406 closest distance to " SG  CYS A 254 " =    3.209
peak=   -4.336 closest distance to " O   HOH Z 377 " =    1.766
peak=   -4.290 closest distance to " CA  GLY A  98 " =    1.889
peak=   -4.284 closest distance to " CG  LYS A 193 " =    2.384
peak=   -4.276 closest distance to " N   GLN A  58 " =    1.773
peak=   -4.227 closest distance to " C   HIS A 108 " =    1.158
peak=   -4.180 closest distance to " CZ  PHE A  59 " =    1.506
peak=   -4.135 closest distance to " C   ALA A 158 " =    1.287
peak=   -4.102 closest distance to " O   HOH Z  43 " =    1.729
peak=   -4.092 closest distance to " CD  ARG A 156 " =    1.962
peak=   -4.003 closest distance to " CB  CYS A 201 " =    2.508
peak=   -3.998 closest distance to " O   HOH Z  13 " =    1.195
peak=   -3.961 closest distance to " CG  MET A 105 " =    0.944
peak=   -3.938 closest distance to " O   HOH Z 266 " =    4.344
peak=   -3.934 closest distance to " O   HOH Z 388 " =    1.962
peak=   -3.932 closest distance to " CB  TYR A  15 " =    2.135
peak=   -3.915 closest distance to " CB  ALA A 248 " =    1.910
peak=   -3.902 closest distance to " OD1 ASP A 191 " =    1.768
peak=   -3.899 closest distance to " O   ALA A 161 " =    1.616
peak=   -3.889 closest distance to " CD1 LEU A 255 " =    2.869
peak=   -3.889 closest distance to " CG  GLN A 223 " =    1.622
peak=   -3.884 closest distance to " O   HOH Z 351 " =    1.528
peak=   -3.881 closest distance to " O   HOH Z 407 " =    3.251
peak=   -3.876 closest distance to " ND2 ASN A  45 " =    0.895
peak=   -3.865 closest distance to " O   HOH Z 198 " =    1.979
peak=   -3.833 closest distance to " CG  PHE A 283 " =    2.545
peak=   -3.823 closest distance to " O   HOH Z 166 " =    1.232
peak=   -3.803 closest distance to " O   HOH Z  93 " =    1.923
peak=   -3.801 closest distance to " O   HOH Z 438 " =    0.952
peak=   -3.793 closest distance to " O   HOH Z 102 " =    1.730
peak=   -3.771 closest distance to " CB  ASN A  39 " =    2.248
peak=   -3.753 closest distance to " N   HIS A 115 " =    1.984
peak=   -3.753 closest distance to " O   HOH Z 298 " =    1.218
peak=   -3.747 closest distance to " N   ASP A 286 " =    2.308
peak=   -3.743 closest distance to " OG  SER A   3 " =    1.636
peak=   -3.739 closest distance to " CE3 TRP A 274 " =    2.356
peak=   -3.736 closest distance to " OXT GLY A 302 " =    2.771
peak=   -3.717 closest distance to " CE2 TYR A  30 " =    2.870
peak=   -3.708 closest distance to " O   HOH Z 185 " =    2.151
peak=   -3.701 closest distance to " CG1 VAL A 112 " =    2.944
peak=   -3.689 closest distance to " O   SER A  22 " =    2.519
peak=   -3.679 closest distance to " OE1 GLN A  88 " =    1.106
peak=   -3.679 closest distance to " O   SER A 146 " =    0.878
peak=   -3.679 closest distance to " CD1 LEU A 101 " =    2.311
peak=   -3.678 closest distance to " O   HOH Z  24 " =    1.229
peak=   -3.668 closest distance to " O   SER A 135 " =    1.460
peak=   -3.664 closest distance to " O   HOH Z 231 " =    1.842
peak=   -3.655 closest distance to " O   VAL A  67 " =    2.633
peak=   -3.634 closest distance to " O   HOH Z 377 " =    0.796
peak=   -3.631 closest distance to " CB  ALA A 291 " =    2.282
peak=   -3.617 closest distance to " CE  MET A 105 " =    2.192
peak=   -3.592 closest distance to " O   TRP A  70 " =    1.478
peak=   -3.591 closest distance to " O   ILE A 109 " =    2.542
peak=   -3.583 closest distance to " CD  GLN A  88 " =    0.856
peak=   -3.582 closest distance to " O   HOH Z 152 " =    4.915
peak=   -3.581 closest distance to " CG  ASP A 231 " =    0.767
peak=   -3.581 closest distance to " ND2 ASN A  60 " =    1.350
peak=   -3.543 closest distance to " NH2 ARG A  79 " =    1.860
peak=   -3.543 closest distance to " O   HOH Z  47 " =    1.496
peak=   -3.538 closest distance to " CB  ALA A 291 " =    2.164
peak=   -3.537 closest distance to " CE3 TRP A 123 " =    1.321
peak=   -3.535 closest distance to " O   HOH Z 250 " =    1.475
peak=   -3.530 closest distance to " O   HOH Z  88 " =    2.002
peak=   -3.530 closest distance to " O   VAL A  67 " =    2.714
peak=   -3.525 closest distance to " CA  VAL A 153 " =    2.260
peak=   -3.521 closest distance to " O   HOH Z 409 " =    5.891
peak=   -3.520 closest distance to " O   HOH Z  11 " =    1.951
peak=   -3.516 closest distance to " CB  ALA A   7 " =    1.978
peak=   -3.501 closest distance to " O   SER A   3 " =    1.163
peak=   -3.501 closest distance to " CA  ASP A  27 " =    2.285
peak=   -3.500 closest distance to " C   LEU A 143 " =    1.301
peak=   -3.481 closest distance to " O   HOH Z  52 " =    1.483
peak=   -3.480 closest distance to " O   HOH Z  88 " =    2.428
peak=   -3.460 closest distance to " O   PRO A 163 " =    1.800
peak=   -3.457 closest distance to " CZ3 TRP A 179 " =    1.311
peak=   -3.445 closest distance to " O   HOH Z 143 " =    2.442
peak=   -3.433 closest distance to " O   HOH Z 137 " =    1.448
peak=   -3.433 closest distance to " OG  SER A  97 " =    1.943
peak=   -3.428 closest distance to " O   ALA A  51 " =    1.312
peak=   -3.427 closest distance to " CA  GLY A 133 " =    1.956
peak=   -3.426 closest distance to " O   HOH Z 389 " =    1.901
peak=   -3.424 closest distance to " OG  SER A 245 " =    1.048
peak=   -3.424 closest distance to " ND2 ASN A  39 " =    1.696
peak=   -3.413 closest distance to " N   GLN A 122 " =    1.478
peak=   -3.409 closest distance to " O   PRO A 198 " =    1.224
peak=   -3.392 closest distance to " OD2 ASP A 191 " =    1.469
peak=   -3.387 closest distance to " CG  GLU A 152 " =    1.102
peak=   -3.386 closest distance to " O   HOH Z 393 " =    3.509
peak=   -3.382 closest distance to " OD2 ASP A 171 " =    2.078
peak=   -3.380 closest distance to " O   HOH Z  28 " =    2.074
peak=   -3.378 closest distance to " CB  CYS A 254 " =    2.308
peak=   -3.377 closest distance to " O   GLN A 183 " =    1.363
peak=   -3.373 closest distance to " N   ALA A 248 " =    1.588
peak=   -3.369 closest distance to " CG  GLU A 152 " =    0.776
peak=   -3.367 closest distance to " CZ  TYR A 169 " =    1.765
peak=   -3.360 closest distance to " O   VAL A 189 " =    2.444
peak=   -3.354 closest distance to " CD1 LEU A 228 " =    2.180
peak=   -3.349 closest distance to " CA  SER A 146 " =    2.277
peak=   -3.346 closest distance to " O   PRO A 243 " =    2.451
peak=   -3.345 closest distance to " OD1 ASN A 148 " =    1.700
peak=   -3.336 closest distance to " O   HOH Z 210 " =    0.960
peak=   -3.323 closest distance to " CD  ARG A 139 " =    1.527
peak=   -3.322 closest distance to " O   HOH Z  60 " =    1.789
peak=   -3.316 closest distance to " CB  ASP A 132 " =    2.238
peak=   -3.311 closest distance to " CB  PRO A 163 " =    2.515
peak=   -3.302 closest distance to " N   ALA A  43 " =    2.322
peak=   -3.301 closest distance to " O   HOH Z 436 " =    1.073
peak=   -3.298 closest distance to " O   HOH Z  15 " =    1.670
peak=   -3.289 closest distance to " O   HOH Z 213 " =    1.293
peak=   -3.287 closest distance to " OG BSER A 134 " =    1.219
peak=   -3.284 closest distance to " N   GLN A  88 " =    1.834
peak=   -3.280 closest distance to " CA  ARG A 139 " =    1.059
peak=   -3.276 closest distance to " NH1 ARG A 195 " =    2.600
peak=   -3.276 closest distance to " OD1 ASP A 200 " =    1.271
peak=   -3.269 closest distance to " N   GLN A  58 " =    1.250
peak=   -3.267 closest distance to " O   HOH Z 126 " =    1.876
peak=   -3.255 closest distance to " NE2 GLN A 194 " =    2.714
peak=   -3.254 closest distance to " CD2 TYR A 293 " =    1.987
peak=   -3.251 closest distance to " O   HOH Z  63 " =    1.636
peak=   -3.249 closest distance to " CB  ALA A  43 " =    2.291
peak=   -3.247 closest distance to " O   HOH Z 317 " =    2.620
peak=   -3.247 closest distance to " CG  GLN A  58 " =    1.519
peak=   -3.247 closest distance to " CD  LYS A 166 " =    2.582
peak=   -3.243 closest distance to " O   HOH Z  97 " =    0.980
peak=   -3.238 closest distance to " ND2 ASN A  69 " =    1.415
peak=   -3.237 closest distance to " NH1 ARG A  56 " =    2.503
peak=   -3.232 closest distance to " O   VAL A 197 " =    1.232
peak=   -3.221 closest distance to " OG1 THR A 246 " =    1.511
peak=   -3.220 closest distance to " CG  PRO A 243 " =    1.547
peak=   -3.217 closest distance to " OG  SER A   3 " =    1.235
peak=   -3.216 closest distance to " O   TRP A  92 " =    1.626
peak=   -3.214 closest distance to " CB  ILE A  33 " =    2.928
peak=   -3.214 closest distance to " CG  LEU A  83 " =    1.821
peak=   -3.213 closest distance to " O   ILE A  49 " =    1.565
peak=   -3.212 closest distance to " CE2 PHE A 204 " =    2.145
peak=   -3.209 closest distance to " CE  LYS A  76 " =    2.850
peak=   -3.209 closest distance to " O   ASP A 162 " =    2.198
peak=   -3.205 closest distance to " O   HOH Z 309 " =    2.421
peak=   -3.204 closest distance to " OD1 ASP A 171 " =    1.588
peak=   -3.203 closest distance to " O   TYR A 247 " =    2.789
peak=   -3.202 closest distance to " O   HOH Z 263 " =    2.851
peak=   -3.200 closest distance to " O   HOH Z 298 " =    2.431
peak=   -3.200 closest distance to " OG BSER A 134 " =    1.516
peak=   -3.198 closest distance to " O   VAL A 174 " =    2.026
peak=   -3.191 closest distance to " CZ  PHE A 130 " =    0.795
peak=   -3.186 closest distance to " O   HOH Z 111 " =    4.262
peak=   -3.181 closest distance to " O   ALA A 180 " =    1.165
peak=   -3.179 closest distance to " O   HOH Z 385 " =    1.946
peak=   -3.175 closest distance to " CB  ASP A 149 " =    2.036
peak=   -3.172 closest distance to " CE  MET A  93 " =    1.059
peak=   -3.159 closest distance to " CA  GLY A 241 " =    2.127
peak=   -3.156 closest distance to " CB  ALA A  51 " =    1.854
peak=   -3.148 closest distance to " CZ3 TRP A 123 " =    1.652
peak=   -3.147 closest distance to " O   HOH Z 234 " =    3.899
peak=   -3.141 closest distance to " CE2 PHE A 192 " =    2.012
peak=   -3.139 closest distance to " O   GLY A 196 " =    1.012
peak=   -3.137 closest distance to " O   HOH Z 211 " =    1.635
peak=   -3.136 closest distance to " NE2 GLN A 278 " =    1.677
peak=   -3.129 closest distance to " O   HOH Z 423 " =    2.166
peak=   -3.129 closest distance to " O   HOH Z 359 " =    3.365
peak=   -3.129 closest distance to " CZ  ARG A  66 " =    0.889
peak=   -3.127 closest distance to " OD1 ASN A 301 " =    1.799
peak=   -3.121 closest distance to " OG  SER A 206 " =    1.834
peak=   -3.117 closest distance to " OD1 ASP A 191 " =    1.294
peak=   -3.115 closest distance to " NH2AARG A 275 " =    5.270
peak=   -3.112 closest distance to " CE1 TYR A 169 " =    2.441
peak=   -3.107 closest distance to " O   HOH Z 385 " =    1.831
peak=   -3.105 closest distance to " CG2 VAL A  78 " =    1.336
peak=   -3.101 closest distance to " O   ASN A 249 " =    1.519
peak=   -3.097 closest distance to " O   ASN A 301 " =    1.396
peak=   -3.095 closest distance to " OD2 ASP A  27 " =    1.619
peak=   -3.092 closest distance to " N   GLN A  77 " =    1.642
peak=   -3.074 closest distance to " CE2 PHE A 218 " =    2.452
peak=   -3.058 closest distance to " OG ASER A 216 " =    1.152
peak=   -3.047 closest distance to " CD1 PHE A  61 " =    1.939
peak=   -3.045 closest distance to " CG1 VAL A 197 " =    2.143
peak=   -3.041 closest distance to " O   GLN A  11 " =    1.675
peak=   -3.021 closest distance to " O   HOH Z 410 " =    2.278
peak=   -3.020 closest distance to " O   HOH Z 324 " =    2.080

================= 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    :  0.4449 0.4464   6.254655e+00   6.252332e+00
   1_bss:  0.4328 0.4333   6.250922e+00   6.231922e+00
   1_xyz:  0.3275 0.3550   6.037484e+00   6.100483e+00
   1_adp:  0.2986 0.3625   5.985486e+00   6.111090e+00
   1_occ:  0.2981 0.3629   5.985075e+00   6.110832e+00
   2_bss:  0.2969 0.3613   5.984011e+00   6.109131e+00
   2_xyz:  0.2116 0.2685   5.690416e+00   5.867500e+00
   2_adp:  0.1865 0.2433   5.587096e+00   5.781691e+00
   2_occ:  0.1861 0.2427   5.585352e+00   5.779938e+00
   3_bss:  0.1853 0.2408   5.579688e+00   5.774309e+00
   3_xyz:  0.1436 0.1882   5.342040e+00   5.555031e+00
   3_adp:  0.1347 0.1777   5.283058e+00   5.494906e+00
   3_occ:  0.1345 0.1774   5.282039e+00   5.493680e+00
   4_bss:  0.1346 0.1773   5.281436e+00   5.493287e+00
   4_xyz:  0.1169 0.1593   5.165158e+00   5.395766e+00
   4_adp:  0.1129 0.1569   5.140712e+00   5.377515e+00
   4_occ:  0.1129 0.1567   5.139957e+00   5.376923e+00
   5_bss:  0.1128 0.1567   5.139827e+00   5.377009e+00
   5_xyz:  0.1131 0.1562   5.141143e+00   5.373851e+00
   5_adp:  0.1131 0.1557   5.140703e+00   5.372007e+00
   5_occ:  0.1130 0.1556   5.140193e+00   5.371631e+00
   5_bss:  0.1130 0.1557   5.140251e+00   5.371687e+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:  0.336  22.284  -3.318   0.896   2.518   0.000   0.000   0.000
   1_xyz:  0.336  22.284  -3.318   0.896   2.518   0.000   0.000   0.000
   1_adp:  0.336  22.284  -3.318   0.896   2.518   0.000   0.000   0.000
   1_occ:  0.336  22.284  -3.318   0.896   2.518   0.000   0.000   0.000
   2_bss:  0.337  42.760  -2.115  -0.679   0.549  -0.000   0.000   0.000
   2_xyz:  0.337  42.760  -2.115  -0.679   0.549  -0.000   0.000   0.000
   2_adp:  0.337  42.760  -2.115  -0.679   0.549  -0.000   0.000   0.000
   2_occ:  0.337  42.760  -2.115  -0.679   0.549  -0.000   0.000   0.000
   3_bss:  0.337  42.760  -2.034  -1.861  -1.022  -0.000  -0.000  -0.000
   3_xyz:  0.337  42.760  -2.034  -1.861  -1.022  -0.000  -0.000  -0.000
   3_adp:  0.337  42.760  -2.034  -1.861  -1.022  -0.000  -0.000  -0.000
   3_occ:  0.337  42.760  -2.034  -1.861  -1.022  -0.000  -0.000  -0.000
   4_bss:  0.326  42.759  -2.555  -2.518  -1.727  -0.000  -0.000  -0.000
   4_xyz:  0.326  42.759  -2.555  -2.518  -1.727  -0.000  -0.000  -0.000
   4_adp:  0.326  42.759  -2.555  -2.518  -1.727  -0.000  -0.000  -0.000
   4_occ:  0.326  42.759  -2.555  -2.518  -1.727  -0.000  -0.000  -0.000
   5_bss:  0.318  40.010  -2.444  -2.481  -1.782  -0.000  -0.000  -0.000
   5_xyz:  0.318  40.010  -2.444  -2.481  -1.782  -0.000  -0.000  -0.000
   5_adp:  0.318  40.010  -2.444  -2.481  -1.782  -0.000  -0.000  -0.000
   5_occ:  0.318  40.010  -2.444  -2.481  -1.782  -0.000  -0.000  -0.000
   5_bss:  0.318  39.950  -2.271  -2.343  -1.652  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  52.638 0.4883  0.6672    63002.382
   1_bss:  50.615 0.5116  0.6997    57580.601
   1_xyz:  38.142 0.6652  0.8764    35736.572
   1_adp:  39.075 0.6531  0.8656    36585.255
   1_occ:  39.123 0.6525  0.8644    36600.524
   2_bss:  38.871 0.6555  0.8485    36363.380
   2_xyz:  27.221 0.7874  0.9815    18532.398
   2_adp:  23.810 0.8243  1.0015    15268.850
   2_occ:  23.771 0.8247  1.0013    15182.937
   3_bss:  23.519 0.8270  0.9713    14880.060
   3_xyz:  17.770 0.8822  1.0032     9024.388
   3_adp:  16.249 0.8964  1.0063     8050.417
   3_occ:  16.213 0.8967  1.0062     8020.358
   4_bss:  16.180 0.8969  0.9830     7994.468
   4_xyz:  14.177 0.9130  0.9901     6360.555
   4_adp:  13.803 0.9164  0.9875     6177.285
   4_occ:  13.781 0.9165  0.9874     6161.802
   5_bss:  13.781 0.9165  0.9883     6158.958
   5_xyz:  13.672 0.9176  0.9883     6102.852
   5_adp:  13.607 0.9183  0.9857     6097.326
   5_occ:  13.595 0.9184  0.9856     6091.469
   5_bss:  13.597 0.9184  0.9888     6093.222
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.108   1.8066e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.108   1.8066e-01
   1_xyz:   1.429  0.011  0.090 15.824  0.006  4.104   1.1242e-01
   1_adp:   1.429  0.011  0.090 15.824  0.006  4.104   1.1242e-01
   1_occ:   1.429  0.011  0.090 15.824  0.006  4.104   1.1242e-01
   2_bss:   1.429  0.011  0.090 15.824  0.006  4.104   1.1242e-01
   2_xyz:   1.267  0.010  0.080 14.584  0.005  4.105   8.8755e-02
   2_adp:   1.267  0.010  0.080 14.584  0.005  4.105   8.8755e-02
   2_occ:   1.267  0.010  0.080 14.584  0.005  4.105   8.8755e-02
   3_bss:   1.267  0.010  0.080 14.584  0.005  4.105   8.8755e-02
   3_xyz:   0.989  0.006  0.067 14.475  0.004  4.107   5.7434e-02
   3_adp:   0.989  0.006  0.067 14.475  0.004  4.107   5.7434e-02
   3_occ:   0.989  0.006  0.067 14.475  0.004  4.107   5.7434e-02
   4_bss:   0.989  0.006  0.067 14.475  0.004  4.107   5.7434e-02
   4_xyz:   1.040  0.007  0.072 14.725  0.004  4.108   6.1990e-02
   4_adp:   1.040  0.007  0.072 14.725  0.004  4.108   6.1990e-02
   4_occ:   1.040  0.007  0.072 14.725  0.004  4.108   6.1990e-02
   5_bss:   1.040  0.007  0.072 14.725  0.004  4.108   6.1990e-02
   5_xyz:   0.891  0.005  0.064 14.298  0.004  4.109   4.9224e-02
   5_adp:   0.891  0.005  0.064 14.298  0.004  4.109   4.9224e-02
   5_occ:   0.891  0.005  0.064 14.298  0.004  4.109   4.9224e-02
   5_bss:   0.891  0.005  0.064 14.298  0.004  4.109   4.9224e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.653   2.3788e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.653   2.3788e-01
   1_xyz:  10.017  0.064  0.397 86.912  0.033  2.115   9.8662e-02
   1_adp:  10.017  0.064  0.397 86.912  0.033  2.115   9.8662e-02
   1_occ:  10.017  0.064  0.397 86.912  0.033  2.115   9.8662e-02
   2_bss:  10.017  0.064  0.397 86.912  0.033  2.115   9.8662e-02
   2_xyz:   8.805  0.076  0.251 83.842  0.034  2.271   1.7958e-01
   2_adp:   8.805  0.076  0.251 83.842  0.034  2.271   1.7958e-01
   2_occ:   8.805  0.076  0.251 83.842  0.034  2.271   1.7958e-01
   3_bss:   8.805  0.076  0.251 83.842  0.034  2.271   1.7958e-01
   3_xyz:   6.781  0.036  0.299 82.123  0.031  2.332   7.0692e-02
   3_adp:   6.781  0.036  0.299 82.123  0.031  2.332   7.0692e-02
   3_occ:   6.781  0.036  0.299 82.123  0.031  2.332   7.0692e-02
   4_bss:   6.781  0.036  0.299 82.123  0.031  2.332   7.0692e-02
   4_xyz:   6.365  0.040  0.224 85.655  0.037  2.291   4.6542e-02
   4_adp:   6.365  0.040  0.224 85.655  0.037  2.291   4.6542e-02
   4_occ:   6.365  0.040  0.224 85.655  0.037  2.291   4.6542e-02
   5_bss:   6.365  0.040  0.224 85.655  0.037  2.291   4.6542e-02
   5_xyz:   6.358  0.038  0.192 84.237  0.034  2.360   3.9849e-02
   5_adp:   6.358  0.038  0.192 84.237  0.034  2.360   3.9849e-02
   5_occ:   6.358  0.038  0.192 84.237  0.034  2.360   3.9849e-02
   5_bss:   6.358  0.038  0.192 84.237  0.034  2.360   3.9849e-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:  83.09   0.00  18.37  83.09   0.00  14.69  78.28   1.29  38.40
   1_occ:  83.09   0.00  18.37  83.09   0.00  14.69  78.28   1.29  38.40
   2_bss:  83.09   0.00  18.37  83.09   0.00  14.69  78.28   1.29  38.40
   2_xyz:  83.09   0.00  18.37  83.09   0.00  14.69  78.28   1.29  38.40
   2_adp:  80.70   0.00  17.35  80.70   0.00  13.28  75.10   3.67  39.50
   2_occ:  80.70   0.00  17.35  80.70   0.00  13.28  75.10   3.67  39.50
   3_bss:  80.70   0.00  17.35  80.70   0.00  13.28  75.10   3.67  39.50
   3_xyz:  80.70   0.00  17.35  80.70   0.00  13.28  75.10   3.67  39.50
   3_adp:  80.93   0.00  17.07  80.93   0.00  12.89  74.68   4.93  39.85
   3_occ:  80.93   0.00  17.07  80.93   0.00  12.89  74.68   4.93  39.85
   4_bss:  80.93   0.00  17.07  80.93   0.00  12.89  74.68   4.93  39.85
   4_xyz:  80.93   0.00  17.07  80.93   0.00  12.89  74.68   4.93  39.85
   4_adp:  91.07   0.00  17.22  91.07   0.00  12.86  85.51   4.68  40.99
   4_occ:  91.07   0.00  17.22  91.07   0.00  12.86  85.51   4.68  40.99
   5_bss:  91.07   0.00  17.22  91.07   0.00  12.86  85.51   4.68  40.99
   5_xyz:  91.07   0.00  17.22  91.07   0.00  12.86  85.51   4.68  40.99
   5_adp:  91.81   1.69  16.92  91.81   1.69  12.74  87.75   5.98  39.68
   5_occ:  91.81   1.69  16.92  91.81   1.69  12.74  87.75   5.98  39.68
   5_bss:  91.75   1.63  16.86  91.75   1.63  12.68  87.69   5.92  39.61
------------------------------------------------------------------------
 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:    1.846    0.015    0.331
   1_adp:    1.846    0.015    0.331
   1_occ:    1.846    0.015    0.331
   2_bss:    1.846    0.015    0.331
   2_xyz:    1.388    0.022    0.570
   2_adp:    1.388    0.022    0.570
   2_occ:    1.388    0.022    0.570
   3_bss:    1.388    0.022    0.570
   3_xyz:    1.361    0.052    0.642
   3_adp:    1.361    0.052    0.642
   3_occ:    1.361    0.052    0.642
   4_bss:    1.361    0.052    0.642
   4_xyz:    1.284    0.046    0.686
   4_adp:    1.284    0.046    0.686
   4_occ:    1.284    0.046    0.686
   5_bss:    1.284    0.046    0.686
   5_xyz:    1.377    0.062    0.691
   5_adp:    1.377    0.062    0.691
   5_occ:    1.377    0.062    0.691
   5_bss:    1.377    0.062    0.691
------------------------------------------------------------------------

CPU time actual refinement: 361.55


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_627/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_627/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_627/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_627/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_627/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 361.41 
  Macro-tasks:
    bulk solvent and scale       = 44.05  
    individual site refinement   = 155.03 
    weights calculation          = 29.49  
    collect and process          = 6.56   
    model show statistics        = 0.10   
    TOTAL for macro-tasks        = 235.23 
  Micro-tasks:
    mask                            = 1.74   
    f_calc                          = 119.39 
    alpha_beta                      = 8.34   
    target                          = 1.21   
    gradients_wrt_atomic_parameters = 124.18 
    fmodel                         = 7.52   
    r_factors                      = 0.18   
    phase_errors                   = 11.38  
    foms                           = 0.23   
    TOTAL for micro-tasks          = 274.17 
NUMBER OF MASK CALCS=  4
Time per interpreted Python bytecode instruction: 5.044 micro seconds
Total CPU time: 6.24 minutes
from_scatterers_fft:    652 calls, 118.98 s
gradients_fft:          597 calls, 112.37 s

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

# Date 2008-01-16 Time 05:17:42 PST -0800 (1200489462.48 s)
Start R-work = 0.4449, R-free = 0.4464 (no bulk solvent and anisotropic scale)
Final R-work = 0.1380, R-free = 0.1775 (no bulk solvent and anisotropic scale)

Start R-work = 0.4328, R-free = 0.4333
Final R-work = 0.1130, R-free = 0.1557