# Date 2008-01-16 Time 04:07:37 PST -0800 (1200485257.29 s)
#phil __OFF__

Command line arguments: "../181.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 12247
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 181

-------------------------------------------------------------------------------
  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: (68.845, 46.93, 86.39, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.33, per 1000 atoms: 1.18


================================== 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: (68.845, 46.93, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.7736 1.96071
Completeness in resolution range: 0.948758
Completeness with d_max=infinity: 0.945826

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.7736
                             d_min =   1.9607

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: (68.845, 46.93, 86.39, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.7736 1.96071
Completeness in resolution range: 0.948758
Completeness with d_max=infinity: 0.945826

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.7740 -  4.1950 [2174/2202]  1954   220  10.1%
  bin  2:  4.1950 -  3.3424 [2072/2091]  1867   205   9.9%
  bin  3:  3.3424 -  2.9236 [2066/2087]  1859   207  10.0%
  bin  4:  2.9236 -  2.6580 [2030/2054]  1828   202  10.0%
  bin  5:  2.6580 -  2.4684 [2018/2038]  1812   206  10.2%
  bin  6:  2.4684 -  2.3235 [2012/2059]  1815   197   9.8%
  bin  7:  2.3235 -  2.2075 [2002/2034]  1805   197   9.8%
  bin  8:  2.2075 -  2.1117 [1997/2032]  1791   206  10.3%
  bin  9:  2.1117 -  2.0306 [2003/2033]  1807   196   9.8%
  bin 10:  2.0306 -  1.9607 [1215/2017]  1092   123  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_181/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:
        1.47 -     2.15: 15
        2.15 -     2.84: 1046
        2.84 -     3.53: 4456
        3.53 -     4.21: 9417
        4.21 -     4.90: 13674
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z  18 " - " O   HOH Z 102 "  1.465 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z 109 " - " O   HOH Z 417 "  1.607 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  37 " - " O   HOH Z 416 "  1.642 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  52 " - " O   HOH Z 183 "  1.734 3.040 -x+1,y+1/2,-z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  ... (remaining 28603 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_181/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_181/model_refine_001.geo

CPU time processing inputs: 9.19


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 68.845 46.93 86.39 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2954   r_free= 0.2966   ksol= 0.00   Bsol= 0.00   scale= 0.988    |
|                                                                             |
| 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:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.998757                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7740 -  4.6787 0.99   1407  157 0.2754 0.2740      6.3362      6.3708|
|  2:  4.6787 -  3.7333 0.99   1354  153 0.2303 0.2151      6.3608      6.3472|
|  3:  3.7333 -  3.2672 0.99   1331  148 0.2475 0.2545      6.2679      6.3442|
|  4:  3.2672 -  2.9712 0.99   1321  138 0.2637 0.3017      6.1601      6.2447|
|  5:  2.9712 -  2.7597 0.99   1307  149 0.2893 0.2901      6.0347      6.0287|
|  6:  2.7597 -  2.5979 0.98   1306  145 0.3082 0.3562      5.9926      5.9402|
|  7:  2.5979 -  2.4684 0.99   1294  150 0.3104 0.2662      5.9463      5.8498|
|  8:  2.4684 -  2.3614 0.98   1302  140 0.3181 0.3065      5.9068      5.9019|
|  9:  2.3614 -  2.2708 0.98   1296  145 0.3342 0.3487      5.8856      5.9644|
| 10:  2.2708 -  2.1927 0.98   1279  141 0.3252 0.3078      5.8544      5.7472|
| 11:  2.1927 -  2.1244 0.99   1293  145 0.3355 0.3477      5.8165      5.8675|
| 12:  2.1244 -  2.0638 0.98   1271  140 0.3444 0.3299      5.7719      5.7797|
| 13:  2.0638 -  2.0096 0.97   1264  136 0.3487 0.3460      5.6939      5.5978|
| 14:  2.0096 -  1.9607 0.47    605   72 0.3871 0.3700      5.7559      5.5842|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7740 -  4.6787  1407   157  0.79  26.34   0.87     0.79      42637.96|
|  2:  4.6787 -  3.7333  1354   153  0.85  21.49   0.99     0.92      44060.32|
|  3:  3.7333 -  3.2672  1331   148  0.82  24.76   1.01     0.97      41595.17|
|  4:  3.2672 -  2.9712  1321   138  0.79  27.16   1.01     0.96      36073.83|
|  5:  2.9712 -  2.7597  1307   149  0.74  31.59   1.01     0.93      30388.40|
|  6:  2.7597 -  2.5979  1306   145  0.74  32.15   0.99     0.93      25804.14|
|  7:  2.5979 -  2.4684  1294   150  0.75  31.00   1.03     0.96      22675.15|
|  8:  2.4684 -  2.3614  1302   140  0.75  31.55   1.04     0.97      20505.08|
|  9:  2.3614 -  2.2708  1296   145  0.74  32.40   1.04     0.98      19848.36|
| 10:  2.2708 -  2.1927  1279   141  0.73  32.96   1.07     0.98      18665.05|
| 11:  2.1927 -  2.1244  1293   145  0.72  33.92   1.04     1.00      18221.64|
| 12:  2.1244 -  2.0638  1271   140  0.71  34.86   1.08     1.00      16928.72|
| 13:  2.0638 -  2.0096  1264   136  0.68  37.33   1.06     0.96      15502.21|
| 14:  2.0096 -  1.9607   605    72  0.69  36.58   1.04     0.86      13387.93|
|alpha:            min =        0.79 max =            1.00 mean =         0.95|
|beta:             min =    13387.93 max =        44060.32 mean =     26913.82|
|figures of merit: min =        0.00 max =            1.00 mean =         0.75|
|phase err.(work): min =        0.00 max =           89.99 mean =        30.69|
|phase err.(test): min =        0.00 max =           89.93 mean =        30.78|
|-----------------------------------------------------------------------------|

============================== Outliers rejection =============================

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 0
total                    = 0

====================== Target weights (before refinement) =====================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.998049              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.294   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.540855              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.651   (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 |  1.465 -  1.809:        5 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.809 -  2.152:       10 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.152 -  2.496:       29 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.496 -  2.839:     1017 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.839 -  3.183:     1998 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.183 -  3.526:     2458 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.526 -  3.870:     4694 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.870 -  4.213:     4723 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.213 -  4.557:     6194 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.557 -  4.900:     7480 |
|-----------------------------------------------------------------------------|
|-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 |        0.183 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.110    4.900  1.465 |       0.498 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.609)------------------------------------------|
|    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: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2954   r_free= 0.2966   ksol= 0.00   Bsol= 0.00   scale= 0.988    |
|                                                                             |
| 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:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.998757                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2798   r_free= 0.2819   ksol= 0.32   Bsol= 32.32   scale= 0.986   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.81,-2.73,-1.47,-0.00,-0.00,-0.00); trace/3= -1.13                        |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.970980                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.749681              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.085   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.289161              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.392   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2798      final r-factor (work) = 0.1808          |
| start r-factor (free) = 0.2819      final r-factor (free) = 0.2021          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4206 = 2.75 * 0.50 * 5.9919 + 1.00 * 0.1827                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.8945 = 2.75 * 0.50 * 5.6967 + 1.00 * 0.0625                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1808      final r-factor (work) = 0.1663          |
| start r-factor (free) = 0.2021      final r-factor (free) = 0.2076          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6534 = 0.29 * 1.00 * 5.6967 + 1.00 * 0.0062                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6078 = 0.29 * 1.00 * 5.4648 + 1.00 * 0.0276                               |
|-----------------------------------------------------------------------------|
| number of iterations = 6       |    number of function evaluations = 6      |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.609)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    66.15   16.71    None  None   None       |
|    all(noH): 2823   0      0.00    66.15   16.71    None  None   None       |
|    Sol.    : 438    0      7.38    62.25   37.51    None  None   None       |
|    Mac.    : 2385   0      0.00    66.15   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 -   6.616:  299   |   5:    33.077 -  39.693:  107        |
|      1:     6.616 -  13.231: 1216   |   6:    39.693 -  46.308:  102        |
|      2:    13.231 -  19.846:  634   |   7:    46.308 -  52.924:   79        |
|      3:    19.846 -  26.462:  211   |   8:    52.924 -  59.539:   47        |
|      4:    26.462 -  33.077:  124   |   9:    59.539 -  66.155:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1663 r_free = 0.2076             target_work(ml) = 5.478         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1660 r_free = 0.2076             target_work(ml) = 5.477         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1660   r_free= 0.2076   ksol= 0.32   Bsol= 32.32   scale= 1.027   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.81,-2.73,-1.47,-0.00,-0.00,-0.00); trace/3= -1.13                        |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.477233                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1620   r_free= 0.2025   ksol= 0.32   Bsol= 40.04   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.37,-2.79,-1.72,-0.00,-0.00,-0.00); trace/3= -2.29                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.459046                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.479167              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.052  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.198037              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.865   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1620      final r-factor (work) = 0.1254          |
| start r-factor (free) = 0.2025      final r-factor (free) = 0.1633          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.8388 = 2.48 * 0.50 * 5.4666 + 1.00 * 0.0625                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.6818 = 2.48 * 0.50 * 5.3462 + 1.00 * 0.0547                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1254      final r-factor (work) = 0.1189          |
| start r-factor (free) = 0.1633      final r-factor (free) = 0.1578          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0991 = 0.20 * 1.00 * 5.3462 + 1.00 * 0.0404                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.0359 = 0.20 * 1.00 * 5.1948 + 1.00 * 0.0071                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.609)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.25    72.93   16.80    None  None   None       |
|    all(noH): 2823   0      1.25    72.93   16.80    None  None   None       |
|    Sol.    : 438    0      6.25    67.59   37.63    None  None   None       |
|    Mac.    : 2385   0      1.25    72.93   12.97    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.255 -   8.422:  573   |   5:    37.090 -  44.258:  123        |
|      1:     8.422 -  15.589: 1320   |   6:    44.258 -  51.425:   96        |
|      2:    15.589 -  22.756:  388   |   7:    51.425 -  58.592:   61        |
|      3:    22.756 -  29.923:  124   |   8:    58.592 -  65.759:   16        |
|      4:    29.923 -  37.090:  116   |   9:    65.759 -  72.926:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1189 r_free = 0.1578             target_work(ml) = 5.175         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1187 r_free = 0.1577             target_work(ml) = 5.174         |
| occupancies: max = 1.00  min = 0.22   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1187   r_free= 0.1577   ksol= 0.32   Bsol= 40.04   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.37,-2.79,-1.72,-0.00,-0.00,-0.00); trace/3= -2.29                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.174327                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1185   r_free= 0.1563   ksol= 0.31   Bsol= 41.10   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.89,-2.46,-1.40,-0.00,-0.00,-0.00); trace/3= -2.25                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.169508                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.474602              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 128.065  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.270321              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 150.439  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1185      final r-factor (work) = 0.1134          |
| start r-factor (free) = 0.1563      final r-factor (free) = 0.1530          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.8835 = 1.47 * 0.50 * 5.1930 + 1.00 * 0.0547                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.8467 = 1.47 * 0.50 * 5.1491 + 1.00 * 0.0503                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1134      final r-factor (work) = 0.1122          |
| start r-factor (free) = 0.1530      final r-factor (free) = 0.1529          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3990 = 0.27 * 1.00 * 5.1491 + 1.00 * 0.0071                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3951 = 0.27 * 1.00 * 5.1333 + 1.00 * 0.0075                               |
|-----------------------------------------------------------------------------|
| number of iterations = 12      |    number of function evaluations = 13     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.609)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.52    75.07   16.77    None  None   None       |
|    all(noH): 2823   0      1.52    75.07   16.77    None  None   None       |
|    Sol.    : 438    0      4.48    68.83   37.89    None  None   None       |
|    Mac.    : 2385   0      1.52    75.07   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:     1.517 -   8.872:  709   |   5:    38.295 -  45.650:  126        |
|      1:     8.872 -  16.228: 1253   |   6:    45.650 -  53.006:   95        |
|      2:    16.228 -  23.584:  336   |   7:    53.006 -  60.361:   47        |
|      3:    23.584 -  30.939:  122   |   8:    60.361 -  67.717:   16        |
|      4:    30.939 -  38.295:  113   |   9:    67.717 -  75.073:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1122 r_free = 0.1529             target_work(ml) = 5.134         |
| occupancies: max = 1.00  min = 0.22   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1121 r_free = 0.1529             target_work(ml) = 5.134         |
| occupancies: max = 1.00  min = 0.18   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1121   r_free= 0.1529   ksol= 0.31   Bsol= 41.10   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.89,-2.46,-1.40,-0.00,-0.00,-0.00); trace/3= -2.25                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.133544                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1121   r_free= 0.1528   ksol= 0.32   Bsol= 41.52   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.99,-2.32,-1.26,-0.00,-0.00,-0.00); trace/3= -2.19                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.133438                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.548835              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 148.695  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.123542              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 144.458  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1121      final r-factor (work) = 0.1095          |
| start r-factor (free) = 0.1528      final r-factor (free) = 0.1518          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.0254 = 1.55 * 0.50 * 5.1331 + 1.00 * 0.0503                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.0200 = 1.55 * 0.50 * 5.1235 + 1.00 * 0.0523                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1095      final r-factor (work) = 0.1103          |
| start r-factor (free) = 0.1518      final r-factor (free) = 0.1509          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.6404 = 0.12 * 1.00 * 5.1235 + 1.00 * 0.0075                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.6396 = 0.12 * 1.00 * 5.1239 + 1.00 * 0.0066                               |
|-----------------------------------------------------------------------------|
| number of iterations = 16      |    number of function evaluations = 20     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.609)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.30    74.60   16.46    None  None   None       |
|    all(noH): 2823   0      2.30    74.60   16.46    None  None   None       |
|    Sol.    : 438    0      5.19    68.77   36.69    None  None   None       |
|    Mac.    : 2385   0      2.30    74.60   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:     2.298 -   9.528:  887   |   5:    38.447 -  45.677:  111        |
|      1:     9.528 -  16.757: 1134   |   6:    45.677 -  52.906:   91        |
|      2:    16.757 -  23.987:  303   |   7:    52.906 -  60.136:   36        |
|      3:    23.987 -  31.217:  128   |   8:    60.136 -  67.366:   13        |
|      4:    31.217 -  38.447:  115   |   9:    67.366 -  74.596:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1103 r_free = 0.1509             target_work(ml) = 5.121         |
| occupancies: max = 1.00  min = 0.18   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1102 r_free = 0.1509             target_work(ml) = 5.121         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1102   r_free= 0.1509   ksol= 0.32   Bsol= 41.52   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.99,-2.32,-1.26,-0.00,-0.00,-0.00); trace/3= -2.19                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.120852                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1102   r_free= 0.1509   ksol= 0.32   Bsol= 41.52   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.99,-2.22,-1.14,-0.00,-0.00,-0.00); trace/3= -2.12                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.120844                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.251525              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 154.396  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.119526              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 154.238  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1102      final r-factor (work) = 0.1109          |
| start r-factor (free) = 0.1509      final r-factor (free) = 0.1519          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.2586 = 1.25 * 0.50 * 5.1239 + 1.00 * 0.0523                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.2546 = 1.25 * 0.50 * 5.1244 + 1.00 * 0.0479                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1109      final r-factor (work) = 0.1095          |
| start r-factor (free) = 0.1519      final r-factor (free) = 0.1537          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.8678 = 2.12 * 1.00 * 5.1244 + 1.00 * 0.0066                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 10.8616 = 2.12 * 1.00 * 5.1202 + 1.00 * 0.0091                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 32     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.609)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    89.06   16.97    None  None   None       |
|    all(noH): 2823   0      0.00    89.06   16.97    None  None   None       |
|    Sol.    : 438    0      5.65    80.15   39.53    None  None   None       |
|    Mac.    : 2385   0      0.00    89.06   12.82    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 -   8.906:  786   |   5:    44.529 -  53.435:  109        |
|      1:     8.906 -  17.812: 1305   |   6:    53.435 -  62.341:   70        |
|      2:    17.812 -  26.718:  268   |   7:    62.341 -  71.247:   25        |
|      3:    26.718 -  35.624:  126   |   8:    71.247 -  80.153:    9        |
|      4:    35.624 -  44.529:  119   |   9:    80.153 -  89.059:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1095 r_free = 0.1537             target_work(ml) = 5.128         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1095 r_free = 0.1537             target_work(ml) = 5.128         |
| occupancies: max = 1.00  min = 0.11   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1095   r_free= 0.1537   ksol= 0.32   Bsol= 41.52   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.99,-2.22,-1.14,-0.00,-0.00,-0.00); trace/3= -2.12                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.128110                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7740 -  4.6787 0.99   1407  157 0.0997 0.1264       5.379      5.5371|
|  2:  4.6787 -  3.7333 0.99   1354  153 0.0843 0.1086       5.419      5.6064|
|  3:  3.7333 -  3.2672 0.99   1331  148 0.1046 0.1497      5.4536      5.8225|
|  4:  3.2672 -  2.9712 0.99   1321  138 0.1175 0.1519      5.4232      5.5791|
|  5:  2.9712 -  2.7597 0.99   1307  149 0.1259 0.1571      5.2874      5.4728|
|  6:  2.7597 -  2.5979 0.98   1306  145 0.1216 0.2015      5.1873      5.4762|
|  7:  2.5979 -  2.4684 0.99   1294  150 0.1206 0.1517      5.1393      5.2959|
|  8:  2.4684 -  2.3614 0.98   1302  140 0.1116 0.1587       5.054       5.276|
|  9:  2.3614 -  2.2708 0.98   1296  145 0.1165 0.1895      5.0083      5.3531|
| 10:  2.2708 -  2.1927 0.98   1279  141 0.1089 0.1558      4.9305      5.1115|
| 11:  2.1927 -  2.1244 0.99   1293  145 0.1091 0.1703      4.8954      5.2397|
| 12:  2.1244 -  2.0638 0.98   1271  140 0.1077 0.1702      4.8496      5.1699|
| 13:  2.0638 -  2.0096 0.97   1264  136 0.1094 0.1673      4.7738      5.0058|
| 14:  2.0096 -  1.9607 0.47    605   72 0.1029 0.1766      4.6943      4.9496|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7740 -  4.6787  1407   157  0.94   8.77   0.98     0.95       6672.78|
|  2:  4.6787 -  3.7333  1354   153  0.96   7.54   1.02     1.01       8490.06|
|  3:  3.7333 -  3.2672  1331   148  0.94  10.93   1.03     1.02       9835.21|
|  4:  3.2672 -  2.9712  1321   138  0.93  12.90   1.01     1.00       9735.85|
|  5:  2.9712 -  2.7597  1307   149  0.90  15.34   0.99     0.96       7802.15|
|  6:  2.7597 -  2.5979  1306   145  0.90  16.07   0.98     0.95       6696.09|
|  7:  2.5979 -  2.4684  1294   150  0.91  14.96   0.98     0.95       5789.48|
|  8:  2.4684 -  2.3614  1302   140  0.91  14.72   1.00     0.98       5286.06|
|  9:  2.3614 -  2.2708  1296   145  0.91  15.19   1.00     0.96       4684.64|
| 10:  2.2708 -  2.1927  1279   141  0.90  15.39   0.99     0.97       4259.96|
| 11:  2.1927 -  2.1244  1293   145  0.91  15.32   0.99     0.96       4045.26|
| 12:  2.1244 -  2.0638  1271   140  0.91  14.99   1.01     1.00       3788.59|
| 13:  2.0638 -  2.0096  1264   136  0.90  16.18   0.99     0.98       3324.24|
| 14:  2.0096 -  1.9607   605    72  0.91  14.70   0.97     0.93       2678.05|
|alpha:            min =        0.93 max =            1.02 mean =         0.97|
|beta:             min =     2678.05 max =         9835.21 mean =      6099.83|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.96 mean =        13.69|
|phase err.(test): min =        0.00 max =           89.10 mean =        13.37|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1094   r_free= 0.1536   ksol= 0.32   Bsol= 43.83   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.80,-2.00,-0.96,-0.00,-0.00,-0.00); trace/3= -1.92                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.127936                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.77 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1094   r_free= 0.1536   ksol= 0.32   Bsol= 43.83   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.80,-2.00,-0.96,-0.00,-0.00,-0.00); trace/3= -1.92                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.127936                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.7740 -  4.6787 0.99   1407  157 0.0997 0.1268      5.3793      5.5384|
|  2:  4.6787 -  3.7333 0.99   1354  153 0.0846 0.1087      5.4208      5.6068|
|  3:  3.7333 -  3.2672 0.99   1331  148 0.1047 0.1498      5.4542      5.8233|
|  4:  3.2672 -  2.9712 0.99   1321  138 0.1175 0.1515      5.4225      5.5773|
|  5:  2.9712 -  2.7597 0.99   1307  149 0.1257 0.1569      5.2863      5.4718|
|  6:  2.7597 -  2.5979 0.98   1306  145 0.1215 0.2013      5.1864      5.4748|
|  7:  2.5979 -  2.4684 0.99   1294  150 0.1205 0.1515      5.1385      5.2951|
|  8:  2.4684 -  2.3614 0.98   1302  140 0.1115 0.1585      5.0533      5.2751|
|  9:  2.3614 -  2.2708 0.98   1296  145 0.1165 0.1899      5.0082       5.354|
| 10:  2.2708 -  2.1927 0.98   1279  141 0.1089 0.1557      4.9305      5.1109|
| 11:  2.1927 -  2.1244 0.99   1293  145 0.1091 0.1701      4.8953      5.2395|
| 12:  2.1244 -  2.0638 0.98   1271  140 0.1077 0.1702      4.8493      5.1695|
| 13:  2.0638 -  2.0096 0.97   1264  136 0.1093 0.1673      4.7734      5.0056|
| 14:  2.0096 -  1.9607 0.47    605   72 0.1029 0.1766      4.6941      4.9492|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.7740 -  4.6787  1407   157  0.94   8.78   0.98     0.95       6670.52|
|  2:  4.6787 -  3.7333  1354   153  0.96   7.54   1.02     1.01       8502.61|
|  3:  3.7333 -  3.2672  1331   148  0.94  10.94   1.03     1.03       9846.72|
|  4:  3.2672 -  2.9712  1321   138  0.93  12.89   1.02     1.01       9718.73|
|  5:  2.9712 -  2.7597  1307   149  0.90  15.33   1.00     0.97       7786.69|
|  6:  2.7597 -  2.5979  1306   145  0.90  16.04   0.99     0.96       6681.43|
|  7:  2.5979 -  2.4684  1294   150  0.91  14.95   0.99     0.95       5775.46|
|  8:  2.4684 -  2.3614  1302   140  0.91  14.71   1.01     0.98       5275.99|
|  9:  2.3614 -  2.2708  1296   145  0.91  15.19   1.01     0.97       4680.00|
| 10:  2.2708 -  2.1927  1279   141  0.90  15.39   1.00     0.97       4258.67|
| 11:  2.1927 -  2.1244  1293   145  0.91  15.31   1.00     0.97       4041.41|
| 12:  2.1244 -  2.0638  1271   140  0.91  14.98   1.02     1.01       3786.48|
| 13:  2.0638 -  2.0096  1264   136  0.90  16.18   1.01     0.99       3322.59|
| 14:  2.0096 -  1.9607   605    72  0.91  14.70   0.98     0.94       2676.18|
|alpha:            min =        0.94 max =            1.03 mean =         0.98|
|beta:             min =     2676.18 max =         9846.72 mean =      6095.15|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.96 mean =        13.68|
|phase err.(test): min =        0.00 max =           89.02 mean =        13.37|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.609)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    89.06   16.97    None  None   None       |
|    all(noH): 2823   0      0.00    89.06   16.97    None  None   None       |
|    Sol.    : 438    0      5.66    80.15   39.53    None  None   None       |
|    Mac.    : 2385   0      0.00    89.06   12.83    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -   8.909:  786   |   5:    44.532 -  53.438:  109        |
|      1:     8.909 -  17.815: 1305   |   6:    53.438 -  62.344:   70        |
|      2:    17.815 -  26.721:  268   |   7:    62.344 -  71.250:   25        |
|      3:    26.721 -  35.626:  126   |   8:    71.250 -  80.156:    9        |
|      4:    35.626 -  44.532:  119   |   9:    80.156 -  89.062:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 282         
Filter by distance & map next to the model:
   mapped sites are within: 0.498 - 5.485
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 277 from: 282
   mapped sites are within: 0.715 - 5.485

peak=    6.043 closest distance to " CB  ARG A 275 " =    0.973
peak=    5.387 closest distance to " O   HOH Z 142 " =    1.727
peak=    5.222 closest distance to " CG  PRO A  54 " =    1.264
peak=    5.188 closest distance to " O   HOH Z 126 " =    1.959
peak=    5.157 closest distance to " CB  GLN A 223 " =    1.441
peak=    5.025 closest distance to " CG  PRO A  90 " =    1.175
peak=    4.890 closest distance to " NE2 GLN A  11 " =    1.035
peak=    4.882 closest distance to " CG  PRO A 213 " =    1.286
peak=    4.867 closest distance to " O   HOH Z  78 " =    1.853
peak=    4.847 closest distance to " CA  TYR A  30 " =    0.903
peak=    4.780 closest distance to " O   HOH Z 402 " =    1.469
peak=    4.765 closest distance to " CB  PRO A  54 " =    1.007
peak=    4.723 closest distance to " O   HOH Z 232 " =    2.414
peak=    4.709 closest distance to " NH2 ARG A  56 " =    2.141
peak=    4.651 closest distance to " CB  SER A  63 " =    1.175
peak=    4.648 closest distance to " CG  PRO A 198 " =    1.229
peak=    4.547 closest distance to " O   HOH Z 209 " =    2.236
peak=    4.542 closest distance to " O   HOH Z 427 " =    2.886
peak=    4.493 closest distance to " O   HOH Z 250 " =    1.507
peak=    4.465 closest distance to " CG  PRO A 243 " =    1.067
peak=    4.462 closest distance to " O   HOH Z 287 " =    1.975
peak=    4.460 closest distance to " C   PRO A 198 " =    1.512
peak=    4.454 closest distance to " CB  ASN A 148 " =    1.452
peak=    4.422 closest distance to " CB  GLN A 183 " =    1.262
peak=    4.393 closest distance to " O   HOH Z 298 " =    1.836
peak=    4.367 closest distance to " CB  GLU A 152 " =    1.192
peak=    4.345 closest distance to " CG2 VAL A 257 " =    0.889
peak=    4.318 closest distance to " O   HOH Z 272 " =    1.842
peak=    4.290 closest distance to " O   HOH Z 369 " =    2.214
peak=    4.286 closest distance to " O   HOH Z 303 " =    2.029
peak=    4.238 closest distance to " O   HOH Z  15 " =    2.259
peak=    4.229 closest distance to " O   HOH Z 346 " =    1.732
peak=    4.220 closest distance to " CB  ARG A 190 " =    1.732
peak=    4.218 closest distance to " O   HOH Z 234 " =    3.610
peak=    4.211 closest distance to " O   SER A  87 " =    2.229
peak=    4.202 closest distance to " ND2 ASN A 187 " =    1.400
peak=    4.197 closest distance to " CD2 TRP A 179 " =    1.365
peak=    4.191 closest distance to " CB  ARG A  79 " =    1.309
peak=    4.181 closest distance to " O   HOH Z  97 " =    2.413
peak=    4.174 closest distance to " CB  VAL A 265 " =    1.220
peak=    4.172 closest distance to " CZ  PHE A 218 " =    1.055
peak=    4.168 closest distance to " O   HOH Z 316 " =    3.056
peak=    4.167 closest distance to " O   HOH Z 193 " =    1.768
peak=    4.137 closest distance to " O   HOH Z  97 " =    1.985
peak=    4.128 closest distance to " O   HOH Z 128 " =    1.918
peak=    4.098 closest distance to " NZ  LYS A 117 " =    3.109
peak=    4.096 closest distance to " O   HOH Z  43 " =    2.008
peak=    4.048 closest distance to " O   HOH Z 403 " =    1.768
peak=    4.046 closest distance to " O   HOH Z 141 " =    1.729
peak=    4.024 closest distance to " CG1 ILE A  33 " =    1.259
peak=    3.998 closest distance to " CA  ARG A  36 " =    1.022
peak=    3.980 closest distance to " O   HOH Z 423 " =    1.963
peak=    3.963 closest distance to " CB  GLU A 128 " =    1.073
peak=    3.960 closest distance to " O   HOH Z 389 " =    1.832
peak=    3.960 closest distance to " O   HOH Z 265 " =    2.365
peak=    3.957 closest distance to " CB  ASN A 148 " =    1.904
peak=    3.933 closest distance to " CA  ASN A 215 " =    1.074
peak=    3.931 closest distance to " CG2 ILE A 120 " =    1.179
peak=    3.924 closest distance to " CG  ARG A  66 " =    2.543
peak=    3.922 closest distance to " N   TYR A 116 " =    1.538
peak=    3.888 closest distance to " O   HOH Z 327 " =    1.614
peak=    3.884 closest distance to " O   HOH Z  61 " =    1.647
peak=    3.877 closest distance to " CB  VAL A 202 " =    1.534
peak=    3.877 closest distance to " CB  TYR A 169 " =    0.715
peak=    3.873 closest distance to " O   HOH Z 189 " =    2.252
peak=    3.865 closest distance to " O   HOH Z 203 " =    1.732
peak=    3.859 closest distance to " O   HOH Z 344 " =    3.040
peak=    3.858 closest distance to " O   HOH Z 132 " =    2.709
peak=    3.856 closest distance to " O   HOH Z  44 " =    1.870
peak=    3.855 closest distance to " CB  TRP A 266 " =    1.031
peak=    3.854 closest distance to " O   HOH Z 392 " =    2.858
peak=    3.835 closest distance to " CB  THR A  31 " =    1.571
peak=    3.815 closest distance to " CB  ARG A  79 " =    0.884
peak=    3.811 closest distance to " O   HOH Z 407 " =    2.632
peak=    3.807 closest distance to " CB  SER A   3 " =    1.237
peak=    3.802 closest distance to " O   HOH Z  59 " =    1.935
peak=    3.797 closest distance to " NH2BARG A 145 " =    2.050
peak=    3.790 closest distance to " CE  LYS A  76 " =    0.879
peak=    3.787 closest distance to " O   HOH Z  40 " =    1.769
peak=    3.782 closest distance to " N   ASN A  39 " =    1.209
peak=    3.763 closest distance to " O   HOH Z 227 " =    1.529
peak=    3.753 closest distance to " OE1 GLU A   2 " =    2.256
peak=    3.744 closest distance to " O   HOH Z 158 " =    2.957
peak=    3.741 closest distance to " O   HOH Z 128 " =    2.160
peak=    3.735 closest distance to " CB  ASN A 110 " =    1.087
peak=    3.733 closest distance to " CG AARG A 275 " =    1.059
peak=    3.729 closest distance to " O   HOH Z 280 " =    2.951
peak=    3.722 closest distance to " CA  ALA A  21 " =    1.079
peak=    3.719 closest distance to " O   HOH Z 421 " =    1.753
peak=    3.703 closest distance to " CD2 LEU A 297 " =    0.960
peak=    3.702 closest distance to " CB  ASN A  39 " =    0.866
peak=    3.702 closest distance to " CB  LEU A 228 " =    1.084
peak=    3.700 closest distance to " O   HOH Z 245 " =    1.318
peak=    3.690 closest distance to " CB  GLU A 277 " =    3.539
peak=    3.679 closest distance to " O   HOH Z 173 " =    2.031
peak=    3.654 closest distance to " O   HOH Z 371 " =    3.205
peak=    3.653 closest distance to " OD2 ASP A 286 " =    2.731
peak=    3.631 closest distance to " O   HOH Z  19 " =    2.260
peak=    3.623 closest distance to " OD1 ASN A  69 " =    2.573
peak=    3.614 closest distance to " O   HOH Z 180 " =    2.275
peak=    3.606 closest distance to " O   HOH Z  66 " =    2.229
peak=    3.605 closest distance to " O   HOH Z 368 " =    3.610
peak=    3.604 closest distance to " O   HOH Z 365 " =    2.779
peak=    3.604 closest distance to " CB  SER A  26 " =    1.669
peak=    3.599 closest distance to " CB  ALA A 291 " =    1.227
peak=    3.598 closest distance to " CB  TRP A 179 " =    1.168
peak=    3.598 closest distance to " O   HOH Z 291 " =    1.497
peak=    3.583 closest distance to " O   HOH Z 368 " =    2.089
peak=    3.578 closest distance to " O   HOH Z 172 " =    3.542
peak=    3.573 closest distance to " CB  GLU A  46 " =    1.023
peak=    3.572 closest distance to " CG1BVAL A  72 " =    1.575
peak=    3.570 closest distance to " CB  TYR A 169 " =    0.843
peak=    3.565 closest distance to " O   HOH Z 417 " =    3.419
peak=    3.554 closest distance to " CA  ALA A  84 " =    1.206
peak=    3.551 closest distance to " O   HOH Z 357 " =    1.887
peak=    3.548 closest distance to " O  BHOH Z  74 " =    1.342
peak=    3.536 closest distance to " CA  ARG A 195 " =    1.246
peak=    3.536 closest distance to " N   ARG A 156 " =    1.345
peak=    3.535 closest distance to " O   HOH Z 261 " =    2.051
peak=    3.534 closest distance to " O   HOH Z 132 " =    2.410
peak=    3.531 closest distance to " O   HOH Z  88 " =    2.677
peak=    3.526 closest distance to " CG2BVAL A  41 " =    0.855
peak=    3.507 closest distance to " CA  MET A  40 " =    1.084
peak=    3.499 closest distance to " O   HOH Z 305 " =    3.504
peak=    3.497 closest distance to " CB  ALA A 114 " =    1.088
peak=    3.492 closest distance to " CB  ILE A 120 " =    1.279
peak=    3.489 closest distance to " O   HOH Z 185 " =    1.717
peak=    3.482 closest distance to " O   THR A 220 " =    1.234
peak=    3.481 closest distance to " CB  HIS A 108 " =    0.876
peak=    3.481 closest distance to " NH1AARG A 145 " =    1.224
peak=    3.476 closest distance to " CG2 ILE A  20 " =    1.407
peak=    3.465 closest distance to " CB  SER A  62 " =    0.918
peak=    3.461 closest distance to " N   PHE A 130 " =    1.226
peak=    3.455 closest distance to " CB  ALA A 248 " =    1.426
peak=    3.451 closest distance to " O   HOH Z 148 " =    3.363
peak=    3.449 closest distance to " O   HOH Z 313 " =    1.919
peak=    3.445 closest distance to " O   HOH Z 261 " =    1.722
peak=    3.441 closest distance to " CA  ASN A 176 " =    1.153
peak=    3.438 closest distance to " O   ASN A  74 " =    1.537
peak=    3.435 closest distance to " CB  GLN A  88 " =    1.164
peak=    3.428 closest distance to " CG  GLN A  77 " =    2.186
peak=    3.428 closest distance to " CA  LYS A 117 " =    1.227
peak=    3.424 closest distance to " O   HOH Z 337 " =    3.560
peak=    3.421 closest distance to " CD  ARG A 269 " =    0.970
peak=    3.416 closest distance to " O   HOH Z 411 " =    3.859
peak=    3.414 closest distance to " O   HOH Z 193 " =    1.942
peak=    3.410 closest distance to " CG  LEU A 167 " =    1.275
peak=    3.410 closest distance to " O   HOH Z  10 " =    1.773
peak=    3.409 closest distance to " O   HOH Z 403 " =    1.298
peak=    3.409 closest distance to " CB  ASP A 140 " =    0.994
peak=    3.399 closest distance to " CD1 ILE A 106 " =    0.875
peak=    3.397 closest distance to " CA  ASP A 162 " =    1.115
peak=    3.393 closest distance to " OG BSER A 164 " =    2.235
peak=    3.392 closest distance to " CA  MET A 105 " =    1.046
peak=    3.387 closest distance to " O   HOH Z 214 " =    2.206
peak=    3.387 closest distance to " O   HOH Z  61 " =    1.465
peak=    3.384 closest distance to " CG  MET A 185 " =    1.119
peak=    3.379 closest distance to " O   HOH Z 371 " =    1.503
peak=    3.376 closest distance to " CE1 TYR A 186 " =    1.275
peak=    3.374 closest distance to " O   HOH Z 359 " =    1.449
peak=    3.374 closest distance to " O   HOH Z 325 " =    2.484
peak=    3.373 closest distance to " CD1 LEU A  96 " =    0.732
peak=    3.369 closest distance to " OH  TYR A 116 " =    1.088
peak=    3.366 closest distance to " O   HOH Z 290 " =    0.958
peak=    3.365 closest distance to " O   HOH Z  21 " =    1.782
peak=    3.362 closest distance to " CB  GLN A  89 " =    1.395
peak=    3.362 closest distance to " O   GLY A  91 " =    1.532
peak=    3.361 closest distance to " O   HOH Z   1 " =    2.012
peak=    3.359 closest distance to " O   HOH Z 406 " =    1.516
peak=    3.357 closest distance to " O   HOH Z 248 " =    1.586
peak=    3.355 closest distance to " CB  ARG A 139 " =    0.911
peak=    3.354 closest distance to " CB  SER A  62 " =    1.415
peak=    3.350 closest distance to " O   HOH Z 425 " =    1.941
peak=    3.348 closest distance to " CD  LYS A 166 " =    1.243
peak=    3.345 closest distance to " O   HOH Z  80 " =    1.741
peak=    3.340 closest distance to " O   HOH Z 187 " =    2.211
peak=    3.334 closest distance to " O  BHOH Z 338 " =    2.302
peak=    3.331 closest distance to " O   HOH Z 257 " =    2.078
peak=    3.331 closest distance to " CA  ALA A  51 " =    0.883
peak=    3.330 closest distance to " O   HOH Z 433 " =    1.803
peak=    3.325 closest distance to " OG  SER A  62 " =    2.759
peak=    3.323 closest distance to " CA  ALA A 291 " =    0.793
peak=    3.322 closest distance to " O   HOH Z  47 " =    1.585
peak=    3.319 closest distance to " CA  ASN A 217 " =    1.224
peak=    3.311 closest distance to " CB  ASN A 215 " =    1.108
peak=    3.310 closest distance to " CG2 VAL A  78 " =    0.884
peak=    3.309 closest distance to " CA  PHE A 283 " =    1.263
peak=    3.304 closest distance to " CG1 ILE A 120 " =    1.082
peak=    3.300 closest distance to " CG  MET A 113 " =    0.991
peak=    3.298 closest distance to " O   HOH Z 393 " =    3.286
peak=    3.290 closest distance to " O   HOH Z 342 " =    0.918
peak=    3.285 closest distance to " CA  ILE A 234 " =    0.946
peak=    3.281 closest distance to " O   ALA A   1 " =    1.658
peak=    3.280 closest distance to " O   HOH Z 299 " =    4.395
peak=    3.279 closest distance to " CB  SER A 273 " =    0.850
peak=    3.279 closest distance to " O   HOH Z 353 " =    2.607
peak=    3.277 closest distance to " CA  THR A 264 " =    0.847
peak=    3.276 closest distance to " O   HOH Z 109 " =    2.289
peak=    3.276 closest distance to " O   HOH Z  66 " =    2.075
peak=    3.276 closest distance to " C   ILE A 106 " =    1.893
peak=    3.274 closest distance to " CG  LYS A  76 " =    0.949
peak=    3.272 closest distance to " CA  ARG A 275 " =    1.940
peak=    3.272 closest distance to " O   HOH Z  88 " =    2.525
peak=    3.272 closest distance to " CA  LYS A 290 " =    1.265
peak=    3.272 closest distance to " CD  LYS A 119 " =    1.370
peak=    3.271 closest distance to " O   HOH Z  89 " =    2.155
peak=    3.262 closest distance to " O   HOH Z 124 " =    1.251
peak=    3.261 closest distance to " NE2 GLN A  77 " =    3.144
peak=    3.260 closest distance to " O   HOH Z 286 " =    2.262
peak=    3.253 closest distance to " O   HOH Z 336 " =    1.629
peak=    3.250 closest distance to " O   HOH Z 426 " =    1.527
peak=    3.248 closest distance to " O   HOH Z 435 " =    1.860
peak=    3.247 closest distance to " CB  PRO A 198 " =    1.118
peak=    3.243 closest distance to " CB  TYR A 116 " =    0.780
peak=    3.243 closest distance to " ND2 ASN A 110 " =    1.667
peak=    3.242 closest distance to " NH2 ARG A 219 " =    1.897
peak=    3.240 closest distance to " CA  ASP A 140 " =    1.092
peak=    3.239 closest distance to " O   HOH Z 329 " =    3.921
peak=    3.238 closest distance to " CB  ALA A 242 " =    0.949
peak=    3.236 closest distance to " CA  GLY A  80 " =    0.769
peak=    3.232 closest distance to " CG  GLN A  11 " =    1.572
peak=    3.231 closest distance to " CB  SER A 141 " =    1.015
peak=    3.225 closest distance to " N   VAL A 265 " =    1.126
peak=    3.225 closest distance to " O   HOH Z 419 " =    2.031
peak=    3.224 closest distance to " O   HOH Z 273 " =    2.814
peak=    3.223 closest distance to " CB  THR A 279 " =    1.634
peak=    3.220 closest distance to " CD1AILE A 234 " =    0.913
peak=    3.215 closest distance to " CB  GLN A 278 " =    0.860
peak=    3.211 closest distance to " CB  VAL A 126 " =    1.169
peak=    3.197 closest distance to " N   ASP A 162 " =    1.159
peak=    3.197 closest distance to " CG1 VAL A 153 " =    0.965
peak=    3.193 closest distance to " O   HOH Z 253 " =    2.286
peak=    3.192 closest distance to " CB  ASP A 191 " =    1.205
peak=    3.190 closest distance to " CB  ARG A 269 " =    0.757
peak=    3.189 closest distance to " O   HOH Z  44 " =    3.239
peak=    3.187 closest distance to " OG1 THR A 264 " =    0.758
peak=    3.186 closest distance to " CA  SER A 146 " =    1.794
peak=    3.177 closest distance to " CA  ARG A 159 " =    1.318
peak=    3.176 closest distance to " CD2 TYR A 186 " =    1.065
peak=    3.172 closest distance to " CB  ALA A  34 " =    1.061
peak=    3.172 closest distance to " CB  THR A 294 " =    1.651
peak=    3.170 closest distance to " O   HOH Z 345 " =    3.161
peak=    3.170 closest distance to " O   HOH Z 298 " =    2.607
peak=    3.170 closest distance to " O   HOH Z 425 " =    1.263
peak=    3.167 closest distance to " CB  MET A  47 " =    1.131
peak=    3.166 closest distance to " O   HOH Z 430 " =    5.485
peak=    3.162 closest distance to " CA  THR A 221 " =    0.984
peak=    3.155 closest distance to " O   ALA A 165 " =    1.462
peak=    3.151 closest distance to " CB  LYS A 290 " =    1.150
peak=    3.151 closest distance to " O   HOH Z 332 " =    1.471
peak=    3.143 closest distance to " CE ALYS A 290 " =    1.246
peak=    3.139 closest distance to " ND2 ASN A 249 " =    0.908
peak=    3.132 closest distance to " O   HOH Z  94 " =    2.060
peak=    3.123 closest distance to " CE  LYS A 119 " =    1.165
peak=    3.121 closest distance to " CG  LYS A 119 " =    1.112
peak=    3.121 closest distance to " CB  PRO A 243 " =    1.496
peak=    3.118 closest distance to " O   HOH Z  85 " =    1.268
peak=    3.113 closest distance to " O   HOH Z 423 " =    3.092
peak=    3.107 closest distance to " CZ2 TRP A 179 " =    1.695
peak=    3.104 closest distance to " CG2 VAL A 197 " =    1.094
peak=    3.099 closest distance to " O   HOH Z 251 " =    1.639
peak=    3.093 closest distance to " NE2 GLN A  58 " =    2.661
peak=    3.091 closest distance to " CA  ARG A 102 " =    1.059
peak=    3.088 closest distance to " O   HOH Z 236 " =    1.396
peak=    3.085 closest distance to " O   HOH Z  49 " =    2.122
peak=    3.080 closest distance to " O   HOH Z  71 " =    2.139
peak=    3.075 closest distance to " O   HOH Z 380 " =    1.920
peak=    3.073 closest distance to " O   HOH Z 310 " =    3.677
peak=    3.072 closest distance to " O   HOH Z 302 " =    1.850
peak=    3.071 closest distance to " O   HOH Z 234 " =    2.276
peak=    3.064 closest distance to " O   ASP A 238 " =    0.751
peak=    3.064 closest distance to " O   HOH Z 394 " =    3.848
peak=    3.059 closest distance to " CB  ARG A 156 " =    1.133
peak=    3.058 closest distance to " O   HOH Z 156 " =    2.865
peak=    3.057 closest distance to " O   HOH Z 361 " =    3.101
peak=    3.054 closest distance to " CB  LEU A 300 " =    0.916
peak=    3.013 closest distance to " SD BMET A  47 " =    1.392

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 199         
Filter by distance & map next to the model:
   mapped sites are within: 0.849 - 5.807
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 199 from: 199
   mapped sites are within: 0.849 - 5.807

peak=   -4.714 closest distance to " O   HOH Z 266 " =    5.063
peak=   -4.635 closest distance to " CG  GLN A  58 " =    1.107
peak=   -4.604 closest distance to " C   HIS A 108 " =    1.060
peak=   -4.552 closest distance to " OG BSER A 134 " =    1.235
peak=   -4.335 closest distance to " SG  CYS A 254 " =    3.371
peak=   -4.332 closest distance to " CG1 VAL A 112 " =    2.802
peak=   -4.314 closest distance to " CD  ARG A 156 " =    2.069
peak=   -4.310 closest distance to " CG  GLN A 223 " =    1.968
peak=   -4.202 closest distance to " O   HOH Z 372 " =    2.243
peak=   -4.192 closest distance to " CB  PRO A 243 " =    2.631
peak=   -4.170 closest distance to " O   HOH Z 198 " =    1.713
peak=   -4.112 closest distance to " O   HOH Z 377 " =    2.072
peak=   -4.109 closest distance to " CB  PHE A 192 " =    1.958
peak=   -4.099 closest distance to " O   VAL A  67 " =    2.590
peak=   -4.045 closest distance to " CA  VAL A  67 " =    2.916
peak=   -4.017 closest distance to " OD2 ASP A 171 " =    2.355
peak=   -4.016 closest distance to " O   PRO A 198 " =    1.207
peak=   -3.999 closest distance to " ND2 ASN A  45 " =    1.154
peak=   -3.983 closest distance to " OXT GLY A 302 " =    2.788
peak=   -3.931 closest distance to " O   HOH Z 290 " =    1.167
peak=   -3.915 closest distance to " O   HOH Z 353 " =    2.154
peak=   -3.907 closest distance to " O   HOH Z 231 " =    2.280
peak=   -3.892 closest distance to " CE2 TYR A  30 " =    2.791
peak=   -3.879 closest distance to " OD2 ASP A 191 " =    1.403
peak=   -3.878 closest distance to " CB  ASN A  39 " =    2.303
peak=   -3.856 closest distance to " O   HOH Z 407 " =    2.665
peak=   -3.842 closest distance to " O   HOH Z 351 " =    1.445
peak=   -3.823 closest distance to " O   HOH Z 102 " =    1.655
peak=   -3.818 closest distance to " N   ALA A 248 " =    1.653
peak=   -3.817 closest distance to " N   ALA A  43 " =    2.573
peak=   -3.812 closest distance to " O   HOH Z  13 " =    1.640
peak=   -3.793 closest distance to " OG  SER A   3 " =    1.700
peak=   -3.776 closest distance to " CZ  TYR A 169 " =    1.750
peak=   -3.776 closest distance to " O   HOH Z 165 " =    2.046
peak=   -3.768 closest distance to " CD1 LEU A 101 " =    2.351
peak=   -3.767 closest distance to " ND2 ASN A 187 " =    1.504
peak=   -3.762 closest distance to " CG2 ILE A 263 " =    2.245
peak=   -3.754 closest distance to " CA  GLY A 203 " =    2.399
peak=   -3.747 closest distance to " N   GLN A  58 " =    1.752
peak=   -3.743 closest distance to " CD  ARG A 139 " =    1.524
peak=   -3.703 closest distance to " O   PHE A 218 " =    1.571
peak=   -3.703 closest distance to " CZ3 TRP A 179 " =    1.234
peak=   -3.685 closest distance to " O   HOH Z  63 " =    1.567
peak=   -3.680 closest distance to " CB  ALA A 161 " =    2.501
peak=   -3.668 closest distance to " O   HOH Z 126 " =    1.921
peak=   -3.658 closest distance to " CB  ALA A  43 " =    2.414
peak=   -3.652 closest distance to " CG  PHE A 283 " =    2.653
peak=   -3.649 closest distance to " O   HOH Z 114 " =    3.123
peak=   -3.636 closest distance to " CB  ASP A 132 " =    2.229
peak=   -3.629 closest distance to " O   ALA A 161 " =    1.662
peak=   -3.626 closest distance to " O   HOH Z 185 " =    2.318
peak=   -3.617 closest distance to " O   GLN A  89 " =    1.453
peak=   -3.612 closest distance to " CD1 ILE A 239 " =    2.342
peak=   -3.612 closest distance to " O   PRO A 163 " =    1.970
peak=   -3.610 closest distance to " CB  ALA A 291 " =    2.294
peak=   -3.605 closest distance to " CE  MET A 105 " =    2.247
peak=   -3.591 closest distance to " O   SER A 210 " =    2.025
peak=   -3.590 closest distance to " O   HOH Z 313 " =    1.838
peak=   -3.583 closest distance to " N   THR A  52 " =    1.729
peak=   -3.580 closest distance to " NE  ARG A 156 " =    1.900
peak=   -3.577 closest distance to " CD1 LEU A 255 " =    2.760
peak=   -3.577 closest distance to " CA  ASP A 298 " =    1.078
peak=   -3.565 closest distance to " O   HOH Z 362 " =    5.807
peak=   -3.557 closest distance to " O   SER A  95 " =    1.515
peak=   -3.551 closest distance to " O   HOH Z 211 " =    1.676
peak=   -3.549 closest distance to " O   HOH Z 317 " =    1.529
peak=   -3.546 closest distance to " CZ  PHE A  59 " =    1.475
peak=   -3.543 closest distance to " O   HOH Z 385 " =    2.068
peak=   -3.541 closest distance to " CG1 VAL A  78 " =    2.994
peak=   -3.512 closest distance to " O   HOH Z 166 " =    2.025
peak=   -3.506 closest distance to " OG  SER A  97 " =    2.201
peak=   -3.500 closest distance to " O   HOH Z 389 " =    1.772
peak=   -3.499 closest distance to " O   VAL A 174 " =    2.084
peak=   -3.480 closest distance to " CD  GLU A 236 " =    1.044
peak=   -3.479 closest distance to " O   HOH Z  88 " =    4.374
peak=   -3.472 closest distance to " CB  ALA A 248 " =    2.119
peak=   -3.450 closest distance to " CB  ALA A 248 " =    2.224
peak=   -3.446 closest distance to " O   ALA A 292 " =    2.010
peak=   -3.423 closest distance to " O   HOH Z 139 " =    5.181
peak=   -3.422 closest distance to " CG  ASP A 231 " =    0.849
peak=   -3.422 closest distance to " O   HOH Z 243 " =    1.978
peak=   -3.414 closest distance to " CB  ASP A 286 " =    2.021
peak=   -3.409 closest distance to " CB  ALA A 291 " =    2.231
peak=   -3.404 closest distance to " CB  PHE A 208 " =    2.269
peak=   -3.403 closest distance to " CG2 THR A 178 " =    2.211
peak=   -3.402 closest distance to " O   MET A  40 " =    2.694
peak=   -3.401 closest distance to " OD1 ASN A 148 " =    1.486
peak=   -3.400 closest distance to " N   ASP A 286 " =    2.378
peak=   -3.397 closest distance to " NH1 ARG A  66 " =    1.185
peak=   -3.396 closest distance to " O   HOH Z  11 " =    1.762
peak=   -3.395 closest distance to " CD2 PHE A 225 " =    1.204
peak=   -3.394 closest distance to " OD1 ASN A  39 " =    2.184
peak=   -3.394 closest distance to " C   THR A 279 " =    1.187
peak=   -3.391 closest distance to " CD2 TYR A 293 " =    1.947
peak=   -3.389 closest distance to " O   HOH Z 369 " =    2.125
peak=   -3.373 closest distance to " O   HOH Z 193 " =    2.112
peak=   -3.371 closest distance to " NE2 GLN A  88 " =    1.796
peak=   -3.351 closest distance to " CE2 PHE A 218 " =    2.465
peak=   -3.347 closest distance to " OD2 ASP A  50 " =    1.511
peak=   -3.346 closest distance to " O   HOH Z  11 " =    2.071
peak=   -3.346 closest distance to " O   SER A 135 " =    1.484
peak=   -3.343 closest distance to " N   ALA A 226 " =    1.946
peak=   -3.343 closest distance to " O   HOH Z 394 " =    1.513
peak=   -3.342 closest distance to " CG  GLU A  53 " =    1.439
peak=   -3.340 closest distance to " N   SER A 206 " =    1.784
peak=   -3.336 closest distance to " O   HOH Z 196 " =    2.031
peak=   -3.336 closest distance to " O   HOH Z 197 " =    5.036
peak=   -3.332 closest distance to " CA  GLY A  57 " =    2.134
peak=   -3.327 closest distance to " O   GLY A  75 " =    1.708
peak=   -3.325 closest distance to " OD1 ASP A 171 " =    1.535
peak=   -3.325 closest distance to " C   ALA A 114 " =    2.212
peak=   -3.324 closest distance to " CD1 LEU A  25 " =    2.510
peak=   -3.324 closest distance to " CG1 VAL A 230 " =    1.964
peak=   -3.321 closest distance to " CB  GLN A  11 " =    1.768
peak=   -3.320 closest distance to " O   HOH Z  37 " =    1.714
peak=   -3.316 closest distance to " NH2AARG A 275 " =    4.988
peak=   -3.308 closest distance to " O   LEU A 167 " =    1.476
peak=   -3.308 closest distance to " O   HOH Z 166 " =    1.558
peak=   -3.304 closest distance to " CA  GLY A 133 " =    1.916
peak=   -3.299 closest distance to " CD1 PHE A  59 " =    1.922
peak=   -3.298 closest distance to " O   PRO A 198 " =    1.243
peak=   -3.297 closest distance to " OG  SER A  97 " =    1.769
peak=   -3.294 closest distance to " O   HOH Z 250 " =    1.357
peak=   -3.293 closest distance to " O   VAL A 189 " =    1.741
peak=   -3.293 closest distance to " CB  PRO A 163 " =    2.470
peak=   -3.287 closest distance to " O   HOH Z 111 " =    3.665
peak=   -3.286 closest distance to " CA  GLY A 241 " =    3.184
peak=   -3.277 closest distance to " ND2 ASN A  39 " =    1.222
peak=   -3.277 closest distance to " CA  GLY A 241 " =    2.316
peak=   -3.271 closest distance to " CG  GLU A 277 " =    1.258
peak=   -3.269 closest distance to " NH1 ARG A 195 " =    2.607
peak=   -3.263 closest distance to " O   HOH Z  10 " =    1.478
peak=   -3.262 closest distance to " CG  GLU A   2 " =    1.980
peak=   -3.260 closest distance to " OD2 ASP A  50 " =    2.250
peak=   -3.259 closest distance to " CZ  PHE A 130 " =    0.900
peak=   -3.254 closest distance to " CZ  ARG A 259 " =    0.917
peak=   -3.252 closest distance to " O   ALA A  10 " =    1.723
peak=   -3.252 closest distance to " O   HOH Z 326 " =    1.696
peak=   -3.248 closest distance to " C   ASP A 231 " =    2.621
peak=   -3.247 closest distance to " CG  ARG A 269 " =    2.252
peak=   -3.247 closest distance to " O   HOH Z 309 " =    2.563
peak=   -3.244 closest distance to " O   HOH Z  24 " =    1.388
peak=   -3.244 closest distance to " OH  TYR A 169 " =    0.913
peak=   -3.242 closest distance to " CG  PRO A 243 " =    1.636
peak=   -3.242 closest distance to " CA  ASN A 127 " =    1.297
peak=   -3.242 closest distance to " O   ALA A  34 " =    2.187
peak=   -3.237 closest distance to " O   HOH Z 134 " =    3.004
peak=   -3.234 closest distance to " O   HOH Z 414 " =    1.476
peak=   -3.231 closest distance to " O   HOH Z 123 " =    2.184
peak=   -3.228 closest distance to " OE2 GLU A 152 " =    1.282
peak=   -3.227 closest distance to " OE1 GLN A 183 " =    1.470
peak=   -3.220 closest distance to " O   HOH Z  15 " =    1.509
peak=   -3.219 closest distance to " CA  ILE A 263 " =    1.003
peak=   -3.214 closest distance to " O   GLU A 152 " =    1.357
peak=   -3.213 closest distance to " O   HOH Z 423 " =    2.241
peak=   -3.210 closest distance to " OG BSER A 134 " =    1.752
peak=   -3.198 closest distance to " C   ALA A 158 " =    1.437
peak=   -3.198 closest distance to " C   LEU A 143 " =    1.015
peak=   -3.196 closest distance to " C   MET A 188 " =    1.436
peak=   -3.196 closest distance to " CG  TRP A 266 " =    1.959
peak=   -3.194 closest distance to " CB  ASP A 132 " =    2.382
peak=   -3.192 closest distance to " O   ARG A 145 " =    1.616
peak=   -3.189 closest distance to " O   HOH Z  38 " =    1.769
peak=   -3.189 closest distance to " OXT GLY A 302 " =    3.331
peak=   -3.186 closest distance to " O   HOH Z 174 " =    4.126
peak=   -3.184 closest distance to " O   HOH Z 421 " =    3.202
peak=   -3.179 closest distance to " O   SER A 146 " =    1.038
peak=   -3.178 closest distance to " OE1 GLN A 194 " =    1.638
peak=   -3.173 closest distance to " CD2 LEU A 237 " =    2.362
peak=   -3.172 closest distance to " O   HOH Z 281 " =    2.725
peak=   -3.171 closest distance to " CD  LYS A 289 " =    2.408
peak=   -3.164 closest distance to " O   ILE A 106 " =    1.794
peak=   -3.160 closest distance to " O   TRP A  70 " =    1.450
peak=   -3.156 closest distance to " CZ2 TRP A 274 " =    1.056
peak=   -3.150 closest distance to " O   HOH Z 339 " =    1.741
peak=   -3.144 closest distance to " O   ASN A  45 " =    1.856
peak=   -3.143 closest distance to " O   HOH Z 427 " =    1.497
peak=   -3.135 closest distance to " O   HOH Z 139 " =    3.110
peak=   -3.131 closest distance to " O   HOH Z 210 " =    1.064
peak=   -3.126 closest distance to " O   TRP A  92 " =    1.813
peak=   -3.126 closest distance to " O   HOH Z  71 " =    1.963
peak=   -3.120 closest distance to " O   ALA A 180 " =    1.188
peak=   -3.113 closest distance to " OG1 THR A 246 " =    1.340
peak=   -3.109 closest distance to " O   VAL A 189 " =    2.611
peak=   -3.108 closest distance to " CE3 TRP A 150 " =    2.139
peak=   -3.103 closest distance to " O   HOH Z 244 " =    2.054
peak=   -3.071 closest distance to " OD1 ASN A 301 " =    1.910
peak=   -3.068 closest distance to " O   ALA A  51 " =    1.342
peak=   -3.063 closest distance to " O  BHOH Z 338 " =    1.371
peak=   -3.063 closest distance to " O   ALA A 227 " =    1.758
peak=   -3.060 closest distance to " OD1 ASP A 191 " =    1.657
peak=   -3.059 closest distance to " O   ALA A 180 " =    1.020
peak=   -3.058 closest distance to " O   HOH Z 377 " =    1.650
peak=   -3.056 closest distance to " SG ACYS A 201 " =    1.924
peak=   -3.048 closest distance to " O   TRP A  70 " =    2.212
peak=   -3.045 closest distance to " O   HOH Z 283 " =    2.369
peak=   -3.035 closest distance to " CB  ASN A  39 " =    2.106
peak=   -3.031 closest distance to " O   HOH Z 198 " =    1.604
peak=   -3.008 closest distance to " O   HOH Z 111 " =    2.486

================= 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    :  0.2954 0.2966   5.998757e+00   5.989732e+00
   1_bss:  0.2798 0.2819   5.970980e+00   5.963230e+00
   1_xyz:  0.1808 0.2021   5.524225e+00   5.625346e+00
   1_adp:  0.1663 0.2076   5.478158e+00   5.656140e+00
   1_occ:  0.1660 0.2076   5.477233e+00   5.655419e+00
   2_bss:  0.1620 0.2025   5.459046e+00   5.636581e+00
   2_xyz:  0.1254 0.1633   5.222146e+00   5.422567e+00
   2_adp:  0.1189 0.1578   5.175191e+00   5.384936e+00
   2_occ:  0.1187 0.1577   5.174327e+00   5.384230e+00
   3_bss:  0.1185 0.1563   5.169508e+00   5.375786e+00
   3_xyz:  0.1134 0.1530   5.139303e+00   5.359684e+00
   3_adp:  0.1122 0.1529   5.133566e+00   5.359000e+00
   3_occ:  0.1121 0.1529   5.133544e+00   5.359302e+00
   4_bss:  0.1121 0.1528   5.133438e+00   5.359082e+00
   4_xyz:  0.1095 0.1518   5.120159e+00   5.353889e+00
   4_adp:  0.1103 0.1509   5.120982e+00   5.348806e+00
   4_occ:  0.1102 0.1509   5.120852e+00   5.349005e+00
   5_bss:  0.1102 0.1509   5.120844e+00   5.348919e+00
   5_xyz:  0.1109 0.1519   5.128674e+00   5.357978e+00
   5_adp:  0.1095 0.1537   5.128004e+00   5.369243e+00
   5_occ:  0.1095 0.1537   5.128110e+00   5.369531e+00
   5_bss:  0.1094 0.1536   5.127936e+00   5.369245e+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:  0.317  32.323   0.811  -2.727  -1.475  -0.000  -0.000  -0.000
   1_xyz:  0.317  32.323   0.811  -2.727  -1.475  -0.000  -0.000  -0.000
   1_adp:  0.317  32.323   0.811  -2.727  -1.475  -0.000  -0.000  -0.000
   1_occ:  0.317  32.323   0.811  -2.727  -1.475  -0.000  -0.000  -0.000
   2_bss:  0.321  40.040  -2.371  -2.790  -1.715  -0.000  -0.000  -0.000
   2_xyz:  0.321  40.040  -2.371  -2.790  -1.715  -0.000  -0.000  -0.000
   2_adp:  0.321  40.040  -2.371  -2.790  -1.715  -0.000  -0.000  -0.000
   2_occ:  0.321  40.040  -2.371  -2.790  -1.715  -0.000  -0.000  -0.000
   3_bss:  0.314  41.098  -2.890  -2.465  -1.398  -0.000  -0.000  -0.000
   3_xyz:  0.314  41.098  -2.890  -2.465  -1.398  -0.000  -0.000  -0.000
   3_adp:  0.314  41.098  -2.890  -2.465  -1.398  -0.000  -0.000  -0.000
   3_occ:  0.314  41.098  -2.890  -2.465  -1.398  -0.000  -0.000  -0.000
   4_bss:  0.320  41.524  -2.986  -2.324  -1.265  -0.000  -0.000  -0.000
   4_xyz:  0.320  41.524  -2.986  -2.324  -1.265  -0.000  -0.000  -0.000
   4_adp:  0.320  41.524  -2.986  -2.324  -1.265  -0.000  -0.000  -0.000
   4_occ:  0.320  41.524  -2.986  -2.324  -1.265  -0.000  -0.000  -0.000
   5_bss:  0.320  41.524  -2.986  -2.221  -1.139  -0.000  -0.000  -0.000
   5_xyz:  0.320  41.524  -2.986  -2.221  -1.139  -0.000  -0.000  -0.000
   5_adp:  0.320  41.524  -2.986  -2.221  -1.139  -0.000  -0.000  -0.000
   5_occ:  0.320  41.524  -2.986  -2.221  -1.139  -0.000  -0.000  -0.000
   5_bss:  0.319  43.834  -2.799  -2.004  -0.956  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  30.700 0.7540  0.9469    26912.855
   1_bss:  29.450 0.7662  0.9291    23742.515
   1_xyz:  19.188 0.8704  1.0053    10522.454
   1_adp:  20.019 0.8620  1.0011    11154.177
   1_occ:  20.018 0.8620  1.0010    11145.351
   2_bss:  19.481 0.8670  0.9628    10623.599
   2_xyz:  14.949 0.9068  0.9818     6769.677
   2_adp:  14.143 0.9136  0.9813     6350.365
   2_occ:  14.130 0.9136  0.9812     6335.544
   3_bss:  13.979 0.9147  0.9822     6182.324
   3_xyz:  13.558 0.9184  0.9839     5984.854
   3_adp:  13.518 0.9189  0.9801     5989.432
   3_occ:  13.521 0.9188  0.9800     5990.498
   4_bss:  13.524 0.9188  0.9819     5990.185
   4_xyz:  13.410 0.9197  0.9815     5924.713
   4_adp:  13.300 0.9206  0.9789     5883.669
   4_occ:  13.301 0.9206  0.9788     5883.292
   5_bss:  13.303 0.9206  0.9814     5881.870
   5_xyz:  13.421 0.9198  0.9813     5991.132
   5_adp:  13.649 0.9181  0.9745     6095.601
   5_occ:  13.653 0.9180  0.9745     6098.809
   5_bss:  13.648 0.9181  0.9816     6094.126
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.110   1.8273e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.110   1.8273e-01
   1_xyz:   1.040  0.007  0.070 14.907  0.005  4.107   6.2518e-02
   1_adp:   1.040  0.007  0.070 14.907  0.005  4.107   6.2518e-02
   1_occ:   1.040  0.007  0.070 14.907  0.005  4.107   6.2518e-02
   2_bss:   1.040  0.007  0.070 14.907  0.005  4.107   6.2518e-02
   2_xyz:   0.975  0.006  0.070 14.547  0.004  4.111   5.4675e-02
   2_adp:   0.975  0.006  0.070 14.547  0.004  4.111   5.4675e-02
   2_occ:   0.975  0.006  0.070 14.547  0.004  4.111   5.4675e-02
   3_bss:   0.975  0.006  0.070 14.547  0.004  4.111   5.4675e-02
   3_xyz:   0.909  0.005  0.068 14.489  0.004  4.112   5.0260e-02
   3_adp:   0.909  0.005  0.068 14.489  0.004  4.112   5.0260e-02
   3_occ:   0.909  0.005  0.068 14.489  0.004  4.112   5.0260e-02
   4_bss:   0.909  0.005  0.068 14.489  0.004  4.112   5.0260e-02
   4_xyz:   0.931  0.005  0.071 14.459  0.004  4.113   5.2259e-02
   4_adp:   0.931  0.005  0.071 14.459  0.004  4.113   5.2259e-02
   4_occ:   0.931  0.005  0.071 14.459  0.004  4.113   5.2259e-02
   5_bss:   0.931  0.005  0.071 14.459  0.004  4.113   5.2259e-02
   5_xyz:   0.877  0.005  0.068 14.334  0.003  4.112   4.7924e-02
   5_adp:   0.877  0.005  0.068 14.334  0.003  4.112   4.7924e-02
   5_occ:   0.877  0.005  0.068 14.334  0.003  4.112   4.7924e-02
   5_bss:   0.877  0.005  0.068 14.334  0.003  4.112   4.7924e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.465   2.3994e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.465   2.3994e-01
   1_xyz:   7.107  0.040  0.255 85.494  0.046  2.220   5.8801e-02
   1_adp:   7.107  0.040  0.255 85.494  0.046  2.220   5.8801e-02
   1_occ:   7.107  0.040  0.255 85.494  0.046  2.220   5.8801e-02
   2_bss:   7.107  0.040  0.255 85.494  0.046  2.220   5.8801e-02
   2_xyz:   7.015  0.040  0.224 80.474  0.041  2.303   4.2241e-02
   2_adp:   7.015  0.040  0.224 80.474  0.041  2.303   4.2241e-02
   2_occ:   7.015  0.040  0.224 80.474  0.041  2.303   4.2241e-02
   3_bss:   7.015  0.040  0.224 80.474  0.041  2.303   4.2241e-02
   3_xyz:   6.489  0.042  0.206 82.788  0.036  2.382   3.1945e-02
   3_adp:   6.489  0.042  0.206 82.788  0.036  2.382   3.1945e-02
   3_occ:   6.489  0.042  0.206 82.788  0.036  2.382   3.1945e-02
   4_bss:   6.489  0.042  0.206 82.788  0.036  2.382   3.1945e-02
   4_xyz:   6.458  0.042  0.221 82.633  0.036  2.359   3.4191e-02
   4_adp:   6.458  0.042  0.221 82.633  0.036  2.359   3.4191e-02
   4_occ:   6.458  0.042  0.221 82.633  0.036  2.359   3.4191e-02
   5_bss:   6.458  0.042  0.221 82.633  0.036  2.359   3.4191e-02
   5_xyz:   6.190  0.041  0.218 83.185  0.034  2.395   2.6747e-02
   5_adp:   6.190  0.041  0.218 83.185  0.034  2.395   2.6747e-02
   5_occ:   6.190  0.041  0.218 83.185  0.034  2.395   2.6747e-02
   5_bss:   6.190  0.041  0.218 83.185  0.034  2.395   2.6747e-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:  66.15   0.00  16.71  66.15   0.00  12.89  62.25   7.38  37.51
   1_occ:  66.15   0.00  16.71  66.15   0.00  12.89  62.25   7.38  37.51
   2_bss:  66.15   0.00  16.71  66.15   0.00  12.89  62.25   7.38  37.51
   2_xyz:  66.15   0.00  16.71  66.15   0.00  12.89  62.25   7.38  37.51
   2_adp:  72.93   1.25  16.80  72.93   1.25  12.97  67.59   6.25  37.63
   2_occ:  72.93   1.25  16.80  72.93   1.25  12.97  67.59   6.25  37.63
   3_bss:  72.93   1.25  16.80  72.93   1.25  12.97  67.59   6.25  37.63
   3_xyz:  72.93   1.25  16.80  72.93   1.25  12.97  67.59   6.25  37.63
   3_adp:  75.07   1.52  16.77  75.07   1.52  12.89  68.83   4.48  37.89
   3_occ:  75.07   1.52  16.77  75.07   1.52  12.89  68.83   4.48  37.89
   4_bss:  75.07   1.52  16.77  75.07   1.52  12.89  68.83   4.48  37.89
   4_xyz:  75.07   1.52  16.77  75.07   1.52  12.89  68.83   4.48  37.89
   4_adp:  74.60   2.30  16.46  74.60   2.30  12.74  68.77   5.19  36.69
   4_occ:  74.60   2.30  16.46  74.60   2.30  12.74  68.77   5.19  36.69
   5_bss:  74.60   2.30  16.46  74.60   2.30  12.74  68.77   5.19  36.69
   5_xyz:  74.60   2.30  16.46  74.60   2.30  12.74  68.77   5.19  36.69
   5_adp:  89.06   0.00  16.97  89.06   0.00  12.82  80.15   5.65  39.53
   5_occ:  89.06   0.00  16.97  89.06   0.00  12.82  80.15   5.65  39.53
   5_bss:  89.06   0.00  16.97  89.06   0.00  12.83  80.15   5.66  39.53
------------------------------------------------------------------------
 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:    1.340    0.007    0.266
   1_adp:    1.340    0.007    0.266
   1_occ:    1.340    0.007    0.266
   2_bss:    1.340    0.007    0.266
   2_xyz:    1.113    0.012    0.321
   2_adp:    1.113    0.012    0.321
   2_occ:    1.113    0.012    0.321
   3_bss:    1.113    0.012    0.321
   3_xyz:    1.064    0.003    0.339
   3_adp:    1.064    0.003    0.339
   3_occ:    1.064    0.003    0.339
   4_bss:    1.064    0.003    0.339
   4_xyz:    1.062    0.010    0.351
   4_adp:    1.062    0.010    0.351
   4_occ:    1.062    0.010    0.351
   5_bss:    1.062    0.010    0.351
   5_xyz:    1.086    0.011    0.355
   5_adp:    1.086    0.011    0.355
   5_occ:    1.086    0.011    0.355
   5_bss:    1.086    0.011    0.355
------------------------------------------------------------------------

CPU time actual refinement: 317.13


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_181/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_181/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_181/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_181/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_181/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 316.97 
  Macro-tasks:
    bulk solvent and scale       = 37.07  
    individual site refinement   = 129.80 
    weights calculation          = 29.11  
    collect and process          = 6.64   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 202.74 
  Micro-tasks:
    mask                            = 1.18   
    f_calc                          = 99.74  
    alpha_beta                      = 8.13   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 108.95 
    fmodel                         = 6.56   
    r_factors                      = 0.23   
    phase_errors                   = 11.32  
    foms                           = 0.26   
    TOTAL for micro-tasks          = 237.53 
NUMBER OF MASK CALCS=  3
Time per interpreted Python bytecode instruction: 4.517 micro seconds
Total CPU time: 5.51 minutes
from_scatterers_fft:    638 calls, 99.32 s
gradients_fft:          583 calls, 95.49 s

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

# Date 2008-01-16 Time 04:13:07 PST -0800 (1200485587.70 s)
Start R-work = 0.2954, R-free = 0.2966 (no bulk solvent and anisotropic scale)
Final R-work = 0.1343, R-free = 0.1740 (no bulk solvent and anisotropic scale)

Start R-work = 0.2798, R-free = 0.2819
Final R-work = 0.1094, R-free = 0.1536