# Date 2008-01-16 Time 05:37:04 PST -0800 (1200490624.20 s)
#phil __OFF__

Command line arguments: "../810.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = blackbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 24872
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 810

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.6012, 47.3993, 87.2539, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 2.76, per 1000 atoms: 0.98


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 47.3993, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0892 2.01053
Completeness in resolution range: 0.9773
Completeness with d_max=infinity: 0.974189

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0892
                             d_min =   2.0105

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 47.3993, 87.2539, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0892 2.01053
Completeness in resolution range: 0.9773
Completeness with d_max=infinity: 0.974189

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0896 -  4.3013 [2105/2129]  1894   211  10.0%
  bin  2:  4.3013 -  3.4272 [2028/2047]  1826   202  10.0%
  bin  3:  3.4272 -  2.9978 [1994/2013]  1795   199  10.0%
  bin  4:  2.9978 -  2.7255 [1972/2002]  1774   198  10.0%
  bin  5:  2.7255 -  2.5311 [1975/1994]  1779   196   9.9%
  bin  6:  2.5311 -  2.3825 [1947/1972]  1748   199  10.2%
  bin  7:  2.3825 -  2.2636 [1948/1976]  1756   192   9.9%
  bin  8:  2.2636 -  2.1654 [1952/1988]  1757   195  10.0%
  bin  9:  2.1654 -  2.0822 [1905/1947]  1712   193  10.1%
  bin 10:  2.0822 -  2.0105 [1763/1976]  1589   174   9.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_810/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: 0.12 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.81 -     2.42: 12
        2.42 -     3.04: 2161
        3.04 -     3.66: 4602
        3.66 -     4.28: 8896
        4.28 -     4.90: 12263
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 207 " - " O   HOH Z 341 "  1.972 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  42 " - " O   HOH Z 183 "  2.132 3.040 -x+1,y+1/2,-z+1/2
  " CZ BARG A 275 " - " O  BHOH Z 338 "  2.218 3.270
  " NH1BARG A 275 " - " O  BHOH Z 338 "  2.341 3.120
  ... (remaining 27929 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_810/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_810/model_refine_001.geo

CPU time processing inputs: 7.96


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 47.3993 87.2539 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3190   r_free= 0.3086   ksol= 0.00   Bsol= 0.00   scale= 0.963    |
|                                                                             |
| 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:   0.37 A                  |
| x-ray target function (ml) for work reflections: 6.025657                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0896 -  4.7970 0.99   1375  153 0.2753 0.2728      6.3133       6.256|
|  2:  4.7970 -  3.8280 0.99   1306  146 0.2438 0.2319      6.3909       6.379|
|  3:  3.8280 -  3.3501 0.99   1293  143 0.2703 0.2650      6.3235      6.3235|
|  4:  3.3501 -  3.0466 0.99   1284  139 0.3008 0.3051      6.2293      6.2192|
|  5:  3.0466 -  2.8298 0.99   1268  144 0.3201 0.2639      6.0861      5.9737|
|  6:  2.8298 -  2.6639 0.99   1276  141 0.3386 0.3381      6.0288       5.996|
|  7:  2.6639 -  2.5311 0.99   1266  140 0.3385 0.3323      5.9753      5.9523|
|  8:  2.5311 -  2.4214 0.98   1250  139 0.3503 0.3207      5.9698      5.9477|
|  9:  2.4214 -  2.3285 0.98   1253  143 0.3533 0.3392       5.904      5.8729|
| 10:  2.3285 -  2.2485 0.99   1245  136 0.3720 0.3339      5.9405       5.806|
| 11:  2.2485 -  2.1784 0.98   1256  137 0.3666 0.3335       5.862      5.8024|
| 12:  2.1784 -  2.1163 0.97   1237  142 0.3760 0.3927      5.8136      5.9376|
| 13:  2.1163 -  2.0607 1.00   1250  136 0.3773 0.3629      5.7383      5.6984|
| 14:  2.0607 -  2.0105 0.85   1071  120 0.3797 0.4146      5.6704      5.6801|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0896 -  4.7970  1375   153  0.80  25.39   0.86     0.81      40298.40|
|  2:  4.7970 -  3.8280  1306   146  0.85  21.29   0.97     0.91      42161.11|
|  3:  3.8280 -  3.3501  1293   143  0.83  23.76   0.98     0.93      39526.28|
|  4:  3.3501 -  3.0466  1284   139  0.80  26.67   0.98     0.91      34485.42|
|  5:  3.0466 -  2.8298  1268   144  0.75  31.17   0.99     0.89      28773.64|
|  6:  2.8298 -  2.6639  1276   141  0.73  32.86   0.98     0.88      26532.08|
|  7:  2.6639 -  2.5311  1266   140  0.72  33.72   1.00     0.88      24426.80|
|  8:  2.5311 -  2.4214  1250   139  0.73  33.28   1.00     0.90      22850.82|
|  9:  2.4214 -  2.3285  1253   143  0.73  33.25   1.01     0.93      20045.76|
| 10:  2.3285 -  2.2485  1245   136  0.73  33.50   1.03     0.93      18918.38|
| 11:  2.2485 -  2.1784  1256   137  0.72  34.53   1.02     0.94      18908.37|
| 12:  2.1784 -  2.1163  1237   142  0.69  36.99   1.02     0.92      19506.01|
| 13:  2.1163 -  2.0607  1250   136  0.66  39.12   1.01     0.89      18558.30|
| 14:  2.0607 -  2.0105  1071   120  0.63  41.89   1.02     0.83      16550.72|
|alpha:            min =        0.81 max =            0.94 mean =         0.90|
|beta:             min =    16550.72 max =        42161.11 mean =     26838.31|
|figures of merit: min =        0.00 max =            1.00 mean =         0.74|
|phase err.(work): min =        0.00 max =           89.99 mean =        31.75|
|phase err.(test): min =        0.00 max =           89.92 mean =        31.56|
|-----------------------------------------------------------------------------|

============================== 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 = 4.030366              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.927   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.606944              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.748   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.007:  1367 |   0.001 -   0.989:  1519 |  1.806 -  2.115:        2 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.115 -  2.424:       10 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.424 -  2.734:      173 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.734 -  3.043:     1988 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.043 -  3.353:     1834 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.353 -  3.662:     2768 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.662 -  3.972:     4568 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.972 -  4.281:     4328 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.281 -  4.591:     5587 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.591 -  4.900:     6676 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.010    0.070  0.000 |       0.254 |              |
|     angle |     3299 |   1.822    9.874  0.001 |       1.000 |              |
| chirality |      348 |   0.101    0.314  0.000 |       0.257 |        0.162 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.115    4.900  1.806 |       0.142 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.197)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3190   r_free= 0.3086   ksol= 0.00   Bsol= 0.00   scale= 0.963    |
|                                                                             |
| 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:   0.37 A                  |
| x-ray target function (ml) for work reflections: 6.025657                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3064   r_free= 0.2967   ksol= 0.32   Bsol= 60.01   scale= 0.972   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.00,0.49,0.37,0.00,0.00,0.00); trace/3= -0.71                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.38 A                  |
| x-ray target function (ml) for work reflections: 6.001896                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.731575              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.902   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.352431              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.704   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3064      final r-factor (work) = 0.1755          |
| start r-factor (free) = 0.2967      final r-factor (free) = 0.1939          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.3770 = 3.73 * 0.50 * 6.0111 + 1.00 * 0.1617                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.7040 = 3.73 * 0.50 * 5.7017 + 1.00 * 0.0659                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1755      final r-factor (work) = 0.1610          |
| start r-factor (free) = 0.1939      final r-factor (free) = 0.1956          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0162 = 0.35 * 1.00 * 5.7017 + 1.00 * 0.0067                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9789 = 0.35 * 1.00 * 5.4256 + 1.00 * 0.0668                               |
|-----------------------------------------------------------------------------|
| number of iterations = 9       |    number of function evaluations = 12     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.197)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    81.82   16.62    None  None   None       |
|    all(noH): 2823   0      0.00    81.82   16.62    None  None   None       |
|    Sol.    : 438    0      6.62    64.88   37.85    None  None   None       |
|    Mac.    : 2385   0      0.00    81.82   12.72    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 -   8.183:  595   |   5:    40.912 -  49.095:  121        |
|      1:     8.183 -  16.365: 1329   |   6:    49.095 -  57.277:   78        |
|      2:    16.365 -  24.547:  401   |   7:    57.277 -  65.460:   24        |
|      3:    24.547 -  32.730:  148   |   8:    65.460 -  73.642:    0        |
|      4:    32.730 -  40.912:  126   |   9:    73.642 -  81.824:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1610 r_free = 0.1956             target_work(ml) = 5.429         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1606 r_free = 0.1955             target_work(ml) = 5.428         |
| occupancies: max = 1.00  min = 0.22   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1606   r_free= 0.1955   ksol= 0.32   Bsol= 60.01   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.00,0.49,0.37,0.00,0.00,0.00); trace/3= -0.71                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.427994                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1597   r_free= 0.1936   ksol= 0.33   Bsol= 69.33   scale= 0.988   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.03,-1.40,-0.87,-0.00,-0.00,-0.00); trace/3= -1.77                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.425181                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.206099              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.899  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.442755              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.838   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1597      final r-factor (work) = 0.1272          |
| start r-factor (free) = 0.1936      final r-factor (free) = 0.1616          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.0622 = 2.21 * 0.50 * 5.4361 + 1.00 * 0.0659                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.9256 = 2.21 * 0.50 * 5.3183 + 1.00 * 0.0592                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1272      final r-factor (work) = 0.1209          |
| start r-factor (free) = 0.1616      final r-factor (free) = 0.1594          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3710 = 0.44 * 1.00 * 5.3183 + 1.00 * 0.0162                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3095 = 0.44 * 1.00 * 5.1946 + 1.00 * 0.0096                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.197)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.11    85.71   17.10    None  None   None       |
|    all(noH): 2823   0      1.11    85.71   17.10    None  None   None       |
|    Sol.    : 438    0      6.18    76.67   40.22    None  None   None       |
|    Mac.    : 2385   0      1.11    85.71   12.86    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.106 -   9.566:  942   |   5:    43.408 -  51.868:  104        |
|      1:     9.566 -  18.026: 1147   |   6:    51.868 -  60.329:   77        |
|      2:    18.026 -  26.487:  253   |   7:    60.329 -  68.789:   47        |
|      3:    26.487 -  34.947:  132   |   8:    68.789 -  77.250:   11        |
|      4:    34.947 -  43.408:  107   |   9:    77.250 -  85.710:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1209 r_free = 0.1594             target_work(ml) = 5.187         |
| occupancies: max = 1.00  min = 0.22   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1208 r_free = 0.1594             target_work(ml) = 5.187         |
| occupancies: max = 1.00  min = 0.16   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1208   r_free= 0.1594   ksol= 0.33   Bsol= 69.33   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.03,-1.40,-0.87,-0.00,-0.00,-0.00); trace/3= -1.77                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.187194                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1208   r_free= 0.1592   ksol= 0.33   Bsol= 65.33   scale= 0.994   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.56,-1.64,-0.77,-0.00,-0.00,-0.00); trace/3= -1.66                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.186782                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.323636              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 133.207  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.253357              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 133.418  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1208      final r-factor (work) = 0.1187          |
| start r-factor (free) = 0.1592      final r-factor (free) = 0.1593          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.4971 = 1.32 * 0.50 * 5.1945 + 1.00 * 0.0592                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.4812 = 1.32 * 0.50 * 5.1790 + 1.00 * 0.0536                               |
|-----------------------------------------------------------------------------|
| number of iterations = 16      |    number of function evaluations = 17     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1187      final r-factor (work) = 0.1185          |
| start r-factor (free) = 0.1593      final r-factor (free) = 0.1583          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3216 = 0.25 * 1.00 * 5.1790 + 1.00 * 0.0095                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.3207 = 0.25 * 1.00 * 5.1771 + 1.00 * 0.0091                               |
|-----------------------------------------------------------------------------|
| number of iterations = 24      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.197)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.86    86.03   16.83    None  None   None       |
|    all(noH): 2823   0      0.86    86.03   16.83    None  None   None       |
|    Sol.    : 438    0      2.76    76.69   39.67    None  None   None       |
|    Mac.    : 2385   0      0.86    86.03   12.63    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:     0.859 -   9.376:  948   |   5:    43.446 -  51.963:   93        |
|      1:     9.376 -  17.894: 1151   |   6:    51.963 -  60.480:   78        |
|      2:    17.894 -  26.411:  252   |   7:    60.480 -  68.998:   44        |
|      3:    26.411 -  34.928:  129   |   8:    68.998 -  77.515:   10        |
|      4:    34.928 -  43.446:  116   |   9:    77.515 -  86.032:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1185 r_free = 0.1583             target_work(ml) = 5.175         |
| occupancies: max = 1.00  min = 0.16   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1185 r_free = 0.1583             target_work(ml) = 5.175         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1185   r_free= 0.1583   ksol= 0.33   Bsol= 65.33   scale= 0.988   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.56,-1.64,-0.77,-0.00,-0.00,-0.00); trace/3= -1.66                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.174851                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1184   r_free= 0.1582   ksol= 0.33   Bsol= 62.80   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.29,-1.64,-0.66,-0.00,-0.00,-0.00); trace/3= -1.53                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.174707                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.348770              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 142.323  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.949310              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 142.876  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1184      final r-factor (work) = 0.1152          |
| start r-factor (free) = 0.1582      final r-factor (free) = 0.1588          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.5452 = 1.35 * 0.50 * 5.1774 + 1.00 * 0.0536                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 3.5347 = 1.35 * 0.50 * 5.1619 + 1.00 * 0.0536                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1152      final r-factor (work) = 0.1146          |
| start r-factor (free) = 0.1588      final r-factor (free) = 0.1597          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9093 = 0.95 * 1.00 * 5.1619 + 1.00 * 0.0090                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9066 = 0.95 * 1.00 * 5.1581 + 1.00 * 0.0100                               |
|-----------------------------------------------------------------------------|
| number of iterations = 21      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.197)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    88.37   16.72    None  None   None       |
|    all(noH): 2823   0      0.00    88.37   16.72    None  None   None       |
|    Sol.    : 438    0      3.97    77.73   39.81    None  None   None       |
|    Mac.    : 2385   0      0.00    88.37   12.48    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 -   8.837:  873   |   5:    44.183 -  53.020:   93        |
|      1:     8.837 -  17.673: 1218   |   6:    53.020 -  61.856:   81        |
|      2:    17.673 -  26.510:  263   |   7:    61.856 -  70.693:   35        |
|      3:    26.510 -  35.346:  127   |   8:    70.693 -  79.529:   10        |
|      4:    35.346 -  44.183:  119   |   9:    79.529 -  88.366:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1146 r_free = 0.1597             target_work(ml) = 5.164         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1146 r_free = 0.1597             target_work(ml) = 5.164         |
| occupancies: max = 1.00  min = 0.09   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1146   r_free= 0.1597   ksol= 0.33   Bsol= 62.80   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.29,-1.64,-0.66,-0.00,-0.00,-0.00); trace/3= -1.53                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.163751                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1145   r_free= 0.1596   ksol= 0.33   Bsol= 62.80   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.00,-1.47,-0.45,-0.00,-0.00,-0.00); trace/3= -1.30                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.163773                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.802613              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 163.402  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 8.566720              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 125.724  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1145      final r-factor (work) = 0.1126          |
| start r-factor (free) = 0.1596      final r-factor (free) = 0.1597          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.7034 = 1.80 * 0.50 * 5.1590 + 1.00 * 0.0536                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.7044 = 1.80 * 0.50 * 5.1554 + 1.00 * 0.0578                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1126      final r-factor (work) = 0.1124          |
| start r-factor (free) = 0.1597      final r-factor (free) = 0.1604          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 44.1744 = 8.57 * 1.00 * 5.1554 + 1.00 * 0.0100                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 44.1395 = 8.57 * 1.00 * 5.1511 + 1.00 * 0.0116                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.197)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.03   16.75    None  None   None       |
|    all(noH): 2823   0      0.00    97.03   16.75    None  None   None       |
|    Sol.    : 438    0      5.04    85.56   40.60    None  None   None       |
|    Mac.    : 2385   0      0.00    97.03   12.37    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   9.703: 1138   |   5:    48.513 -  58.216:   92        |
|      1:     9.703 -  19.405: 1039   |   6:    58.216 -  67.918:   60        |
|      2:    19.405 -  29.108:  210   |   7:    67.918 -  77.621:   25        |
|      3:    29.108 -  38.811:  141   |   8:    77.621 -  87.324:    7        |
|      4:    38.811 -  48.513:  107   |   9:    87.324 -  97.026:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1124 r_free = 0.1604             target_work(ml) = 5.155         |
| occupancies: max = 1.00  min = 0.09   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1124 r_free = 0.1605             target_work(ml) = 5.155         |
| occupancies: max = 1.00  min = 0.07   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1124   r_free= 0.1605   ksol= 0.33   Bsol= 62.80   scale= 0.987   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.00,-1.47,-0.45,-0.00,-0.00,-0.00); trace/3= -1.30                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.155338                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0896 -  4.7970 0.99   1375  153 0.0998 0.1324       5.403      5.5315|
|  2:  4.7970 -  3.8280 0.99   1306  146 0.0833 0.1073      5.4247      5.6057|
|  3:  3.8280 -  3.3501 0.99   1293  143 0.1031 0.1469       5.465       5.848|
|  4:  3.3501 -  3.0466 0.99   1284  139 0.1193 0.1538      5.4482      5.6013|
|  5:  3.0466 -  2.8298 0.99   1268  144 0.1333 0.1751      5.3472      5.5494|
|  6:  2.8298 -  2.6639 0.99   1276  141 0.1238 0.1956      5.2376      5.5202|
|  7:  2.6639 -  2.5311 0.99   1266  140 0.1263 0.1668      5.1736      5.3537|
|  8:  2.5311 -  2.4214 0.98   1250  139 0.1172 0.1722      5.0967      5.3693|
|  9:  2.4214 -  2.3285 0.98   1253  143 0.1176 0.1804      5.0463      5.3027|
| 10:  2.3285 -  2.2485 0.99   1245  136 0.1164 0.1855      5.0086      5.2719|
| 11:  2.2485 -  2.1784 0.98   1256  137 0.1165 0.1796       4.965      5.2435|
| 12:  2.1784 -  2.1163 0.97   1237  142 0.1163 0.1735       4.925      5.2621|
| 13:  2.1163 -  2.0607 1.00   1250  136 0.1144 0.1842      4.8205      5.1106|
| 14:  2.0607 -  2.0105 0.85   1071  120 0.1043 0.1801      4.6837      4.9864|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0896 -  4.7970  1375   153  0.94   9.75   0.96     0.94       7773.63|
|  2:  4.7970 -  3.8280  1306   146  0.95   7.88   1.00     0.98       8943.00|
|  3:  3.8280 -  3.3501  1293   143  0.94  10.87   1.02     1.01      10076.87|
|  4:  3.3501 -  3.0466  1284   139  0.92  13.19   1.00     0.98      10049.79|
|  5:  3.0466 -  2.8298  1268   144  0.90  15.94   0.99     0.97       8693.42|
|  6:  2.8298 -  2.6639  1276   141  0.90  16.20   0.98     0.95       7390.69|
|  7:  2.6639 -  2.5311  1266   140  0.90  15.73   0.98     0.95       6339.23|
|  8:  2.5311 -  2.4214  1250   139  0.91  14.99   0.98     0.95       5529.73|
|  9:  2.4214 -  2.3285  1253   143  0.90  15.79   0.98     0.95       5223.00|
| 10:  2.3285 -  2.2485  1245   136  0.89  16.53   0.98     0.93       4826.93|
| 11:  2.2485 -  2.1784  1256   137  0.90  16.27   0.97     0.93       4558.45|
| 12:  2.1784 -  2.1163  1237   142  0.91  15.91   0.99     0.98       4305.43|
| 13:  2.1163 -  2.0607  1250   136  0.90  15.83   0.97     0.95       3532.48|
| 14:  2.0607 -  2.0105  1071   120  0.91  15.07   0.94     0.90       2672.97|
|alpha:            min =        0.90 max =            1.01 mean =         0.96|
|beta:             min =     2672.97 max =        10076.87 mean =      6498.95|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.99 mean =        14.22|
|phase err.(test): min =        0.00 max =           89.56 mean =        13.74|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1122   r_free= 0.1603   ksol= 0.33   Bsol= 62.80   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.67,-1.16,-0.15,-0.00,-0.00,-0.00); trace/3= -1.00                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.155482                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.09 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1122   r_free= 0.1603   ksol= 0.33   Bsol= 62.80   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.67,-1.16,-0.15,-0.00,-0.00,-0.00); trace/3= -1.00                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.155482                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0896 -  4.7970 0.99   1375  153 0.0999 0.1327      5.4042      5.5332|
|  2:  4.7970 -  3.8280 0.99   1306  146 0.0833 0.1073      5.4253      5.6054|
|  3:  3.8280 -  3.3501 0.99   1293  143 0.1031 0.1469       5.465      5.8484|
|  4:  3.3501 -  3.0466 0.99   1284  139 0.1193 0.1538      5.4482      5.6014|
|  5:  3.0466 -  2.8298 0.99   1268  144 0.1332 0.1750      5.3471      5.5492|
|  6:  2.8298 -  2.6639 0.99   1276  141 0.1238 0.1957      5.2376      5.5202|
|  7:  2.6639 -  2.5311 0.99   1266  140 0.1263 0.1667      5.1737      5.3537|
|  8:  2.5311 -  2.4214 0.98   1250  139 0.1172 0.1722      5.0968      5.3691|
|  9:  2.4214 -  2.3285 0.98   1253  143 0.1176 0.1804      5.0463      5.3026|
| 10:  2.3285 -  2.2485 0.99   1245  136 0.1164 0.1855      5.0087      5.2718|
| 11:  2.2485 -  2.1784 0.98   1256  137 0.1165 0.1795       4.965      5.2433|
| 12:  2.1784 -  2.1163 0.97   1237  142 0.1163 0.1734      4.9249      5.2619|
| 13:  2.1163 -  2.0607 1.00   1250  136 0.1143 0.1842      4.8205      5.1104|
| 14:  2.0607 -  2.0105 0.85   1071  120 0.1043 0.1801       4.684      4.9866|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0896 -  4.7970  1375   153  0.94   9.76   0.97     0.94       7798.77|
|  2:  4.7970 -  3.8280  1306   146  0.95   7.89   1.00     0.99       8954.81|
|  3:  3.8280 -  3.3501  1293   143  0.94  10.87   1.02     1.02      10076.18|
|  4:  3.3501 -  3.0466  1284   139  0.92  13.19   1.01     0.99      10047.79|
|  5:  3.0466 -  2.8298  1268   144  0.90  15.94   1.00     0.97       8691.35|
|  6:  2.8298 -  2.6639  1276   141  0.90  16.20   0.99     0.96       7388.89|
|  7:  2.6639 -  2.5311  1266   140  0.90  15.73   0.99     0.97       6338.70|
|  8:  2.5311 -  2.4214  1250   139  0.91  14.99   0.99     0.96       5529.30|
|  9:  2.4214 -  2.3285  1253   143  0.90  15.80   1.00     0.96       5223.19|
| 10:  2.3285 -  2.2485  1245   136  0.89  16.53   0.99     0.94       4825.44|
| 11:  2.2485 -  2.1784  1256   137  0.90  16.26   0.99     0.94       4556.96|
| 12:  2.1784 -  2.1163  1237   142  0.91  15.91   1.01     1.00       4304.14|
| 13:  2.1163 -  2.0607  1250   136  0.90  15.83   0.98     0.96       3532.43|
| 14:  2.0607 -  2.0105  1071   120  0.91  15.07   0.96     0.92       2674.18|
|alpha:            min =        0.92 max =            1.02 mean =         0.97|
|beta:             min =     2674.18 max =        10076.18 mean =      6501.03|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.99 mean =        14.22|
|phase err.(test): min =        0.00 max =           89.56 mean =        13.74|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.197)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    97.03   16.76    None  None   None       |
|    all(noH): 2823   0      0.00    97.03   16.76    None  None   None       |
|    Sol.    : 438    0      5.04    85.57   40.61    None  None   None       |
|    Mac.    : 2385   0      0.00    97.03   12.38    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -   9.706: 1138   |   5:    48.516 -  58.219:   92        |
|      1:     9.706 -  19.408: 1039   |   6:    58.219 -  67.921:   60        |
|      2:    19.408 -  29.111:  210   |   7:    67.921 -  77.624:   25        |
|      3:    29.111 -  38.813:  141   |   8:    77.624 -  87.327:    7        |
|      4:    38.813 -  48.516:  107   |   9:    87.327 -  97.029:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 305         
Filter by distance & map next to the model:
   mapped sites are within: 0.472 - 4.861
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 300 from: 305
   mapped sites are within: 0.704 - 4.861

peak=    5.764 closest distance to " CB  GLN A 223 " =    1.409
peak=    5.663 closest distance to " NH2 ARG A  56 " =    2.336
peak=    5.304 closest distance to " CG  PRO A  54 " =    1.340
peak=    4.869 closest distance to " O   HOH Z 232 " =    2.340
peak=    4.847 closest distance to " CG  PRO A 213 " =    1.223
peak=    4.835 closest distance to " CB  ARG A 275 " =    0.934
peak=    4.807 closest distance to " CB  ARG A 190 " =    1.638
peak=    4.775 closest distance to " CB  SER A  63 " =    1.201
peak=    4.772 closest distance to " CG  PRO A 198 " =    1.251
peak=    4.732 closest distance to " CB  GLN A 183 " =    1.276
peak=    4.658 closest distance to " O   HOH Z 298 " =    1.953
peak=    4.604 closest distance to " CB  PRO A  54 " =    0.915
peak=    4.562 closest distance to " CG  PRO A  90 " =    1.154
peak=    4.491 closest distance to " CA  TYR A  30 " =    0.930
peak=    4.487 closest distance to " O   HOH Z 126 " =    1.914
peak=    4.486 closest distance to " O   HOH Z 369 " =    2.243
peak=    4.450 closest distance to " CZ  PHE A 218 " =    1.092
peak=    4.447 closest distance to " C   PRO A 198 " =    1.521
peak=    4.381 closest distance to " CB  TYR A 169 " =    0.754
peak=    4.354 closest distance to " CB  ARG A  79 " =    1.329
peak=    4.354 closest distance to " CB  LEU A 228 " =    1.119
peak=    4.269 closest distance to " O   HOH Z  78 " =    1.622
peak=    4.210 closest distance to " O   HOH Z 189 " =    2.673
peak=    4.149 closest distance to " CD  ARG A 269 " =    0.953
peak=    4.138 closest distance to " CB  GLU A 128 " =    1.045
peak=    4.133 closest distance to " O   HOH Z  15 " =    2.152
peak=    4.104 closest distance to " O   HOH Z 234 " =    3.830
peak=    4.097 closest distance to " O   HOH Z 303 " =    2.165
peak=    4.093 closest distance to " CB  VAL A 202 " =    1.591
peak=    4.088 closest distance to " CB  GLU A 277 " =    3.738
peak=    4.077 closest distance to " O   HOH Z 265 " =    2.294
peak=    4.067 closest distance to " CD1 LEU A 300 " =    1.183
peak=    4.067 closest distance to " NE2 GLN A  11 " =    0.987
peak=    4.058 closest distance to " O   HOH Z 287 " =    2.024
peak=    4.050 closest distance to " O   HOH Z 392 " =    2.873
peak=    4.042 closest distance to " CB  ASN A 148 " =    1.447
peak=    4.037 closest distance to " CB  TRP A 266 " =    1.010
peak=    4.034 closest distance to " ND2 ASN A 187 " =    1.408
peak=    4.025 closest distance to " CA  ARG A 195 " =    1.230
peak=    4.017 closest distance to " CE  LYS A  76 " =    0.845
peak=    4.015 closest distance to " CA  ARG A  36 " =    1.106
peak=    4.001 closest distance to " O   HOH Z  19 " =    2.233
peak=    4.000 closest distance to " O   HOH Z  43 " =    1.943
peak=    3.999 closest distance to " O   HOH Z 427 " =    3.110
peak=    3.998 closest distance to " O   HOH Z 203 " =    1.762
peak=    3.996 closest distance to " O   HOH Z 250 " =    1.487
peak=    3.986 closest distance to " O   HOH Z 402 " =    1.426
peak=    3.985 closest distance to " OD1 ASN A  69 " =    2.553
peak=    3.979 closest distance to " CD1 LEU A  96 " =    0.748
peak=    3.974 closest distance to " O   HOH Z 158 " =    3.050
peak=    3.963 closest distance to " CB  GLU A 152 " =    1.161
peak=    3.954 closest distance to " O   HOH Z 142 " =    1.568
peak=    3.939 closest distance to " CB  ASP A 140 " =    1.024
peak=    3.936 closest distance to " CG  PRO A 243 " =    1.042
peak=    3.933 closest distance to " O   SER A  87 " =    2.296
peak=    3.916 closest distance to " O   HOH Z 209 " =    2.263
peak=    3.904 closest distance to " O   HOH Z 180 " =    2.161
peak=    3.899 closest distance to " O   HOH Z 368 " =    2.146
peak=    3.893 closest distance to " O   HOH Z  40 " =    1.862
peak=    3.886 closest distance to " O   HOH Z 346 " =    1.713
peak=    3.885 closest distance to " NH2 ARG A 156 " =    1.182
peak=    3.865 closest distance to " CA  ALA A  51 " =    0.892
peak=    3.863 closest distance to " CD2 LEU A 297 " =    0.909
peak=    3.859 closest distance to " NZ  LYS A 117 " =    3.181
peak=    3.834 closest distance to " O   HOH Z 316 " =    3.203
peak=    3.823 closest distance to " C   ILE A 106 " =    1.920
peak=    3.819 closest distance to " CG2 VAL A 257 " =    0.826
peak=    3.806 closest distance to " CD  LYS A 166 " =    1.312
peak=    3.800 closest distance to " NH1AARG A 145 " =    1.289
peak=    3.789 closest distance to " O   HOH Z 128 " =    2.144
peak=    3.785 closest distance to " CG  ARG A  66 " =    2.498
peak=    3.782 closest distance to " CB  ASN A  39 " =    0.883
peak=    3.766 closest distance to " CD BLYS A 290 " =    0.941
peak=    3.766 closest distance to " CA  MET A 105 " =    1.082
peak=    3.766 closest distance to " ND2 ASN A 249 " =    1.915
peak=    3.759 closest distance to " CA  ASN A 215 " =    1.112
peak=    3.753 closest distance to " O   HOH Z 214 " =    2.167
peak=    3.753 closest distance to " CB  VAL A 265 " =    1.222
peak=    3.752 closest distance to " O   HOH Z 193 " =    1.904
peak=    3.736 closest distance to " CG1 ILE A  33 " =    1.219
peak=    3.729 closest distance to " CD2 TRP A 179 " =    1.330
peak=    3.728 closest distance to " O   HOH Z 133 " =    2.510
peak=    3.722 closest distance to " O   HOH Z 423 " =    1.931
peak=    3.711 closest distance to " NE2 GLN A  77 " =    3.332
peak=    3.703 closest distance to " O   HOH Z  61 " =    1.623
peak=    3.699 closest distance to " CA  ASP A 124 " =    0.704
peak=    3.696 closest distance to " CB  GLU A  46 " =    1.004
peak=    3.680 closest distance to " O   HOH Z 403 " =    1.624
peak=    3.677 closest distance to " O   HOH Z   1 " =    2.242
peak=    3.676 closest distance to " O   HOH Z  63 " =    2.025
peak=    3.674 closest distance to " O   HOH Z 383 " =    2.208
peak=    3.670 closest distance to " O   HOH Z 147 " =    1.821
peak=    3.668 closest distance to " CG2 ILE A 120 " =    1.056
peak=    3.658 closest distance to " CA  ALA A 160 " =    0.932
peak=    3.658 closest distance to " O   HOH Z 280 " =    2.941
peak=    3.657 closest distance to " CB  TRP A 179 " =    1.495
peak=    3.640 closest distance to " O   HOH Z  78 " =    1.880
peak=    3.638 closest distance to " OG BSER A 164 " =    2.348
peak=    3.634 closest distance to " O   HOH Z 313 " =    1.906
peak=    3.633 closest distance to " O   HOH Z 361 " =    3.321
peak=    3.629 closest distance to " O   HOH Z 403 " =    1.425
peak=    3.625 closest distance to " O   HOH Z 411 " =    3.807
peak=    3.621 closest distance to " O   HOH Z 271 " =    2.713
peak=    3.620 closest distance to " O   ASN A  74 " =    1.579
peak=    3.620 closest distance to " O   HOH Z 406 " =    1.566
peak=    3.619 closest distance to " O   HOH Z  80 " =    1.625
peak=    3.616 closest distance to " CA  THR A 221 " =    0.942
peak=    3.598 closest distance to " O  BHOH Z 338 " =    2.296
peak=    3.590 closest distance to " O   THR A 251 " =    1.087
peak=    3.587 closest distance to " O   HOH Z  21 " =    1.873
peak=    3.583 closest distance to " O   HOH Z  97 " =    1.974
peak=    3.580 closest distance to " CB  SER A  62 " =    0.814
peak=    3.579 closest distance to " CD  ARG A 159 " =    0.789
peak=    3.577 closest distance to " CZ3 TRP A 266 " =    1.126
peak=    3.574 closest distance to " O   HOH Z 126 " =    1.638
peak=    3.571 closest distance to " O   HOH Z 371 " =    3.193
peak=    3.569 closest distance to " ND2 ASN A 249 " =    0.843
peak=    3.566 closest distance to " CG1 VAL A 153 " =    1.004
peak=    3.564 closest distance to " O   HOH Z  59 " =    2.322
peak=    3.561 closest distance to " O   HOH Z 353 " =    2.695
peak=    3.558 closest distance to " O   ALA A 165 " =    1.480
peak=    3.555 closest distance to " CB  GLN A  89 " =    1.302
peak=    3.552 closest distance to " O   HOH Z 291 " =    1.545
peak=    3.550 closest distance to " OD2 ASP A 298 " =    3.930
peak=    3.547 closest distance to " CB  SER A 212 " =    1.108
peak=    3.545 closest distance to " CG2 THR A 221 " =    1.123
peak=    3.544 closest distance to " CB  MET A  47 " =    0.976
peak=    3.543 closest distance to " CA  ALA A  21 " =    1.207
peak=    3.541 closest distance to " CG  MET A 185 " =    1.179
peak=    3.539 closest distance to " O   HOH Z 305 " =    3.702
peak=    3.539 closest distance to " CB  SER A   3 " =    1.334
peak=    3.533 closest distance to " CA  ASN A 176 " =    1.731
peak=    3.530 closest distance to " O   THR A 220 " =    1.191
peak=    3.526 closest distance to " CB  THR A  31 " =    1.598
peak=    3.525 closest distance to " CG2AVAL A  72 " =    1.817
peak=    3.523 closest distance to " CA  VAL A 125 " =    1.211
peak=    3.510 closest distance to " CB  ASN A 142 " =    1.140
peak=    3.504 closest distance to " CE1 TYR A 186 " =    1.313
peak=    3.481 closest distance to " O   HOH Z 425 " =    1.989
peak=    3.475 closest distance to " O   ASN A  74 " =    2.052
peak=    3.472 closest distance to " N   ARG A 156 " =    1.454
peak=    3.462 closest distance to " O   HOH Z 185 " =    1.825
peak=    3.456 closest distance to " CB  TYR A 116 " =    0.757
peak=    3.455 closest distance to " CG2 VAL A 197 " =    1.114
peak=    3.453 closest distance to " CZ  PHE A  38 " =    1.283
peak=    3.451 closest distance to " CA  ASN A 217 " =    1.190
peak=    3.443 closest distance to " CA  ALA A 154 " =    0.978
peak=    3.443 closest distance to " CA  MET A  40 " =    1.157
peak=    3.442 closest distance to " NH2BARG A 145 " =    2.184
peak=    3.438 closest distance to " O   HOH Z 102 " =    1.246
peak=    3.435 closest distance to " O   HOH Z 290 " =    0.955
peak=    3.435 closest distance to " O   HOH Z 272 " =    1.887
peak=    3.433 closest distance to " N   ASN A 127 " =    1.280
peak=    3.433 closest distance to " O   HOH Z 193 " =    1.744
peak=    3.432 closest distance to " N   ASN A  39 " =    1.351
peak=    3.430 closest distance to " CB  ARG A 139 " =    0.925
peak=    3.427 closest distance to " O   HOH Z 391 " =    2.910
peak=    3.427 closest distance to " O   HOH Z 261 " =    1.758
peak=    3.426 closest distance to " CA  THR A 264 " =    0.891
peak=    3.419 closest distance to " O   HOH Z 365 " =    2.882
peak=    3.394 closest distance to " O   HOH Z 295 " =    1.500
peak=    3.392 closest distance to " O   HOH Z 426 " =    1.596
peak=    3.388 closest distance to " O   HOH Z 294 " =    1.543
peak=    3.386 closest distance to " CD  GLU A 152 " =    0.772
peak=    3.384 closest distance to " CG  GLN A  11 " =    1.533
peak=    3.381 closest distance to " CD1 ILE A 106 " =    0.777
peak=    3.380 closest distance to " O   HOH Z 285 " =    2.728
peak=    3.373 closest distance to " O   HOH Z 421 " =    1.898
peak=    3.373 closest distance to " O   HOH Z 359 " =    1.460
peak=    3.370 closest distance to " CB  ALA A 248 " =    1.369
peak=    3.369 closest distance to " CB  SER A 141 " =    1.035
peak=    3.368 closest distance to " CB  ALA A 291 " =    1.259
peak=    3.367 closest distance to " OD2 ASP A 286 " =    2.914
peak=    3.366 closest distance to " CG  GLU A  37 " =    0.866
peak=    3.362 closest distance to " OG1 THR A 294 " =    2.460
peak=    3.360 closest distance to " CA  SER A  87 " =    1.105
peak=    3.356 closest distance to " N   GLY A  98 " =    1.144
peak=    3.342 closest distance to " O   HOH Z 261 " =    1.693
peak=    3.339 closest distance to " CB  ALA A 242 " =    0.952
peak=    3.339 closest distance to " O   HOH Z  66 " =    2.176
peak=    3.338 closest distance to " O   HOH Z 422 " =    2.694
peak=    3.335 closest distance to " OG  SER A  22 " =    2.746
peak=    3.333 closest distance to " CA  ALA A 295 " =    1.113
peak=    3.328 closest distance to " O   TRP A 274 " =    1.890
peak=    3.326 closest distance to " O   HOH Z 279 " =    2.270
peak=    3.323 closest distance to " CG2 ILE A  20 " =    1.435
peak=    3.321 closest distance to " CB  ILE A 120 " =    1.298
peak=    3.319 closest distance to " CB  MET A  40 " =    0.802
peak=    3.313 closest distance to " CA  ASP A 191 " =    0.870
peak=    3.313 closest distance to " O   HOH Z  66 " =    2.119
peak=    3.308 closest distance to " C   TYR A 214 " =    1.566
peak=    3.303 closest distance to " CZ2 TRP A 179 " =    1.718
peak=    3.302 closest distance to " CA  GLY A 241 " =    0.808
peak=    3.301 closest distance to " CA  ALA A 158 " =    1.250
peak=    3.300 closest distance to " CB  ALA A  34 " =    1.022
peak=    3.296 closest distance to " O   HOH Z  20 " =    1.486
peak=    3.295 closest distance to " CA  GLU A 152 " =    0.877
peak=    3.291 closest distance to " CB  ASN A 215 " =    1.173
peak=    3.291 closest distance to " O   HOH Z 245 " =    1.277
peak=    3.288 closest distance to " ND1 HIS A  81 " =    1.621
peak=    3.283 closest distance to " O   HOH Z 134 " =    1.254
peak=    3.279 closest distance to " CA  ALA A 291 " =    0.780
peak=    3.276 closest distance to " O   HOH Z 166 " =    3.905
peak=    3.276 closest distance to " CG  PHE A 204 " =    0.796
peak=    3.275 closest distance to " O   HOH Z 273 " =    2.999
peak=    3.269 closest distance to " CG  LEU A 167 " =    1.209
peak=    3.267 closest distance to " O   HOH Z 227 " =    1.671
peak=    3.266 closest distance to " CA  THR A 221 " =    1.359
peak=    3.262 closest distance to " O   HOH Z 135 " =    1.720
peak=    3.262 closest distance to " N   VAL A 126 " =    1.439
peak=    3.260 closest distance to " N   ASN A 252 " =    1.267
peak=    3.259 closest distance to " N   TYR A 116 " =    1.586
peak=    3.259 closest distance to " O   HOH Z 132 " =    2.662
peak=    3.254 closest distance to " NZ  LYS A  48 " =    1.314
peak=    3.253 closest distance to " O   HOH Z 148 " =    3.361
peak=    3.249 closest distance to " O   HOH Z 285 " =    1.562
peak=    3.247 closest distance to " O   HOH Z 128 " =    2.190
peak=    3.246 closest distance to " CA  GLY A 211 " =    1.316
peak=    3.241 closest distance to " CB  ASP A 298 " =    1.200
peak=    3.236 closest distance to " CB  PHE A 204 " =    0.854
peak=    3.236 closest distance to " OG BSER A 134 " =    2.817
peak=    3.234 closest distance to " O   HOH Z 329 " =    3.984
peak=    3.231 closest distance to " O   HOH Z 332 " =    1.545
peak=    3.225 closest distance to " CG1 ILE A 151 " =    0.989
peak=    3.223 closest distance to " O   HOH Z 383 " =    1.597
peak=    3.220 closest distance to " O   HOH Z 173 " =    1.933
peak=    3.219 closest distance to " NH2AARG A 275 " =    3.716
peak=    3.218 closest distance to " CG  MET A 185 " =    0.997
peak=    3.213 closest distance to " O   TYR A 116 " =    1.344
peak=    3.210 closest distance to " CB  ALA A   1 " =    4.861
peak=    3.208 closest distance to " CB  GLN A 205 " =    1.054
peak=    3.206 closest distance to " CA  LYS A 117 " =    1.284
peak=    3.205 closest distance to " O   HOH Z 344 " =    3.197
peak=    3.204 closest distance to " O   THR A 251 " =    1.511
peak=    3.204 closest distance to " CD  ARG A 219 " =    1.095
peak=    3.203 closest distance to " O   HOH Z 299 " =    4.554
peak=    3.202 closest distance to " N   ILE A  33 " =    1.032
peak=    3.202 closest distance to " O   ALA A 158 " =    1.191
peak=    3.201 closest distance to " CG1 ILE A 120 " =    0.984
peak=    3.198 closest distance to " CB  LEU A  83 " =    0.835
peak=    3.197 closest distance to " O   HOH Z 411 " =    1.818
peak=    3.196 closest distance to " CE  LYS A  48 " =    1.024
peak=    3.196 closest distance to " O   ASP A 124 " =    1.220
peak=    3.193 closest distance to " O   HOH Z 425 " =    1.286
peak=    3.192 closest distance to " O   HOH Z 234 " =    1.865
peak=    3.190 closest distance to " CG2BVAL A  41 " =    0.836
peak=    3.190 closest distance to " N   CYS A 260 " =    0.824
peak=    3.187 closest distance to " O   HOH Z  48 " =    1.726
peak=    3.185 closest distance to " CA  ALA A 248 " =    1.164
peak=    3.184 closest distance to " CB  PRO A  90 " =    1.127
peak=    3.183 closest distance to " CA  ASP A 140 " =    1.249
peak=    3.183 closest distance to " CA  ASP A 162 " =    1.064
peak=    3.181 closest distance to " O   HOH Z 325 " =    2.424
peak=    3.179 closest distance to " CB  TYR A 247 " =    0.955
peak=    3.177 closest distance to " CG  ARG A 138 " =    1.145
peak=    3.176 closest distance to " CA  TYR A 116 " =    1.418
peak=    3.173 closest distance to " OH  TYR A  30 " =    1.170
peak=    3.173 closest distance to " CB  ALA A 104 " =    0.725
peak=    3.173 closest distance to " O   HOH Z  88 " =    3.597
peak=    3.169 closest distance to " CG2 THR A 220 " =    0.897
peak=    3.167 closest distance to " CG2 ILE A 234 " =    0.826
peak=    3.164 closest distance to " CB  GLN A 103 " =    0.843
peak=    3.163 closest distance to " O   HOH Z 271 " =    2.048
peak=    3.160 closest distance to " CB  ALA A 114 " =    0.705
peak=    3.157 closest distance to " CB  THR A  52 " =    0.813
peak=    3.156 closest distance to " O   HOH Z  88 " =    1.976
peak=    3.155 closest distance to " CG  GLU A  53 " =    1.834
peak=    3.152 closest distance to " O   THR A 182 " =    1.375
peak=    3.150 closest distance to " CB  GLU A 236 " =    1.093
peak=    3.148 closest distance to " CA  ALA A 233 " =    1.558
peak=    3.143 closest distance to " O   HOH Z 250 " =    1.409
peak=    3.143 closest distance to " CB  ALA A 248 " =    1.005
peak=    3.137 closest distance to " CB  ALA A 227 " =    1.095
peak=    3.134 closest distance to " CB  TYR A 169 " =    1.214
peak=    3.133 closest distance to " CA  LEU A 101 " =    1.606
peak=    3.132 closest distance to " CD1 ILE A 199 " =    0.835
peak=    3.132 closest distance to " O   HOH Z 339 " =    2.177
peak=    3.131 closest distance to " CD  LYS A 119 " =    1.289
peak=    3.129 closest distance to " O   HOH Z 156 " =    2.616
peak=    3.128 closest distance to " NE2 HIS A 115 " =    0.995
peak=    3.127 closest distance to " O   HOH Z 213 " =    1.845
peak=    3.122 closest distance to " CA  ASP A 191 " =    1.118
peak=    3.120 closest distance to " NE2 HIS A 207 " =    1.231
peak=    3.119 closest distance to " O   HOH Z 419 " =    1.978
peak=    3.119 closest distance to " O   HOH Z 357 " =    2.107
peak=    3.113 closest distance to " N   PHE A 130 " =    1.249
peak=    3.111 closest distance to " CG2 THR A  29 " =    1.316
peak=    3.111 closest distance to " O   HOH Z 327 " =    1.643
peak=    3.109 closest distance to " CZ3 TRP A  85 " =    0.949
peak=    3.098 closest distance to " CB  HIS A 108 " =    0.806
peak=    3.095 closest distance to " O   HOH Z 387 " =    3.084
peak=    3.086 closest distance to " NE  ARG A  79 " =    1.006
peak=    3.084 closest distance to " O   HOH Z 163 " =    1.542
peak=    3.083 closest distance to " O   HOH Z 248 " =    1.639
peak=    3.078 closest distance to " CA  ARG A 102 " =    1.108
peak=    3.068 closest distance to " O   HOH Z  88 " =    3.447
peak=    3.065 closest distance to " NH1BARG A 145 " =    0.970
peak=    3.064 closest distance to " O   HOH Z  49 " =    2.356
peak=    3.061 closest distance to " CA  ILE A 106 " =    0.831
peak=    3.039 closest distance to " CB  ALA A  43 " =    0.832

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 202         
Filter by distance & map next to the model:
   mapped sites are within: 0.817 - 5.709
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 202 from: 202
   mapped sites are within: 0.817 - 5.709

peak=   -4.816 closest distance to " O   HOH Z 266 " =    5.357
peak=   -4.703 closest distance to " CD  GLN A  58 " =    0.986
peak=   -4.597 closest distance to " C   HIS A 108 " =    1.053
peak=   -4.438 closest distance to " CD  ARG A 156 " =    2.069
peak=   -4.402 closest distance to " CD  ARG A  14 " =    3.472
peak=   -4.392 closest distance to " O   HOH Z 231 " =    2.299
peak=   -4.284 closest distance to " CB  PRO A 243 " =    2.669
peak=   -4.222 closest distance to " N   ALA A  43 " =    2.720
peak=   -4.170 closest distance to " CB  ALA A 161 " =    2.622
peak=   -4.157 closest distance to " O   VAL A  67 " =    2.653
peak=   -4.101 closest distance to " O   HOH Z  10 " =    1.555
peak=   -4.100 closest distance to " OE1 GLN A 223 " =    2.055
peak=   -4.090 closest distance to " O   HOH Z 196 " =    2.017
peak=   -4.041 closest distance to " O   HOH Z 377 " =    2.022
peak=   -4.034 closest distance to " O   HOH Z  73 " =    2.264
peak=   -4.019 closest distance to " OG  SER A  97 " =    2.248
peak=   -3.959 closest distance to " O   HOH Z 198 " =    2.100
peak=   -3.944 closest distance to " CA  ASP A 298 " =    1.048
peak=   -3.942 closest distance to " OG BSER A 134 " =    1.235
peak=   -3.930 closest distance to " CG1 VAL A 250 " =    2.660
peak=   -3.921 closest distance to " OXT GLY A 302 " =    2.981
peak=   -3.905 closest distance to " CG  ARG A 269 " =    2.407
peak=   -3.882 closest distance to " CE2 TYR A  30 " =    2.715
peak=   -3.873 closest distance to " CD2 TYR A 293 " =    2.023
peak=   -3.862 closest distance to " CZ3 TRP A 179 " =    1.187
peak=   -3.852 closest distance to " O   PRO A 198 " =    1.306
peak=   -3.848 closest distance to " CE2 PHE A  61 " =    2.583
peak=   -3.847 closest distance to " CG1 VAL A 112 " =    2.612
peak=   -3.832 closest distance to " OD1 ASN A 148 " =    1.450
peak=   -3.811 closest distance to " CG1 VAL A 112 " =    2.892
peak=   -3.806 closest distance to " O   HOH Z 292 " =    4.623
peak=   -3.788 closest distance to " ND2 ASN A  45 " =    1.106
peak=   -3.775 closest distance to " CB  ASP A 132 " =    2.343
peak=   -3.774 closest distance to " CB  PHE A 192 " =    2.046
peak=   -3.759 closest distance to " NE2 GLN A  88 " =    1.948
peak=   -3.750 closest distance to " CB  ASN A  39 " =    2.412
peak=   -3.731 closest distance to " ND2 ASN A  45 " =    1.747
peak=   -3.730 closest distance to " CE  MET A 105 " =    2.348
peak=   -3.726 closest distance to " CA  VAL A  67 " =    2.954
peak=   -3.715 closest distance to " O   HOH Z 114 " =    3.241
peak=   -3.715 closest distance to " CD1 PHE A  59 " =    1.972
peak=   -3.708 closest distance to " O   HOH Z 394 " =    1.541
peak=   -3.683 closest distance to " O   HOH Z 372 " =    2.379
peak=   -3.675 closest distance to " O   HOH Z  52 " =    1.506
peak=   -3.661 closest distance to " CD1 LEU A 101 " =    2.438
peak=   -3.656 closest distance to " CG2 ILE A  49 " =    2.731
peak=   -3.623 closest distance to " CD  GLN A 223 " =    1.388
peak=   -3.615 closest distance to " CG2 ILE A 263 " =    2.380
peak=   -3.607 closest distance to " O   HOH Z 166 " =    1.844
peak=   -3.607 closest distance to " CA  GLY A 203 " =    2.404
peak=   -3.603 closest distance to " CB  ALA A 291 " =    2.324
peak=   -3.591 closest distance to " CG  GLU A 277 " =    1.137
peak=   -3.578 closest distance to " ND2 ASN A 249 " =    2.482
peak=   -3.570 closest distance to " O   SER A 210 " =    1.895
peak=   -3.556 closest distance to " NE2 GLN A 194 " =    1.879
peak=   -3.548 closest distance to " CB  PHE A  16 " =    2.543
peak=   -3.548 closest distance to " NH2 ARG A  79 " =    1.531
peak=   -3.533 closest distance to " O   HOH Z 128 " =    2.631
peak=   -3.532 closest distance to " O   HOH Z 353 " =    2.186
peak=   -3.521 closest distance to " O   HOH Z 290 " =    1.242
peak=   -3.518 closest distance to " O   HOH Z 185 " =    2.357
peak=   -3.518 closest distance to " O   HOH Z 393 " =    1.368
peak=   -3.508 closest distance to " O   HOH Z   6 " =    2.190
peak=   -3.507 closest distance to " O   ALA A  34 " =    2.444
peak=   -3.495 closest distance to " O   PRO A 163 " =    2.140
peak=   -3.495 closest distance to " C   ASN A 187 " =    1.927
peak=   -3.486 closest distance to " O   HOH Z 177 " =    1.745
peak=   -3.483 closest distance to " CE3 TRP A 150 " =    2.175
peak=   -3.479 closest distance to " NH2AARG A 275 " =    5.330
peak=   -3.479 closest distance to " CA  GLY A 241 " =    3.264
peak=   -3.473 closest distance to " O   HOH Z 211 " =    1.530
peak=   -3.470 closest distance to " N   THR A  52 " =    1.620
peak=   -3.461 closest distance to " OD1 ASP A 171 " =    1.487
peak=   -3.461 closest distance to " CG  HIS A  86 " =    1.111
peak=   -3.458 closest distance to " O   HOH Z 265 " =    2.311
peak=   -3.452 closest distance to " CD1 ILE A 151 " =    2.405
peak=   -3.449 closest distance to " O   HOH Z 311 " =    3.729
peak=   -3.444 closest distance to " O   ALA A  10 " =    1.725
peak=   -3.443 closest distance to " O   PHE A 218 " =    1.525
peak=   -3.443 closest distance to " CG  ARG A  66 " =    2.484
peak=   -3.439 closest distance to " C   SER A 206 " =    1.483
peak=   -3.439 closest distance to " O   GLY A  17 " =    1.162
peak=   -3.435 closest distance to " CA  GLY A 241 " =    2.320
peak=   -3.431 closest distance to " O   HOH Z  38 " =    1.451
peak=   -3.431 closest distance to " CB  ALA A  43 " =    2.680
peak=   -3.428 closest distance to " NE2 GLN A 103 " =    1.828
peak=   -3.428 closest distance to " CA  GLY A 133 " =    2.360
peak=   -3.427 closest distance to " CG1 VAL A 125 " =    1.983
peak=   -3.417 closest distance to " O   HOH Z 253 " =    4.122
peak=   -3.415 closest distance to " O   HOH Z   6 " =    1.482
peak=   -3.414 closest distance to " O   HOH Z  43 " =    1.574
peak=   -3.414 closest distance to " CD  ARG A 139 " =    1.561
peak=   -3.408 closest distance to " OD2 ASP A 171 " =    1.861
peak=   -3.403 closest distance to " O   HOH Z  13 " =    1.666
peak=   -3.399 closest distance to " O   HOH Z 389 " =    1.873
peak=   -3.399 closest distance to " OD2 ASP A 191 " =    1.551
peak=   -3.396 closest distance to " CG  GLN A  11 " =    1.665
peak=   -3.395 closest distance to " CZ  PHE A 155 " =    1.226
peak=   -3.394 closest distance to " CG2 VAL A 189 " =    2.214
peak=   -3.394 closest distance to " CD  ARG A 195 " =    5.084
peak=   -3.388 closest distance to " O   HOH Z  51 " =    1.694
peak=   -3.386 closest distance to " CE BMET A  47 " =    1.730
peak=   -3.381 closest distance to " CB  ALA A 291 " =    2.326
peak=   -3.380 closest distance to " O   HOH Z  19 " =    2.268
peak=   -3.372 closest distance to " CB  ALA A 248 " =    2.349
peak=   -3.363 closest distance to " O   HOH Z 243 " =    2.071
peak=   -3.361 closest distance to " C   ALA A 158 " =    1.301
peak=   -3.357 closest distance to " O   HOH Z  71 " =    2.052
peak=   -3.353 closest distance to " ND2BASN A 224 " =    1.773
peak=   -3.352 closest distance to " O   HOH Z 407 " =    3.246
peak=   -3.352 closest distance to " CB  PHE A 208 " =    2.285
peak=   -3.351 closest distance to " N   ALA A 226 " =    2.092
peak=   -3.348 closest distance to " O   HOH Z 351 " =    1.502
peak=   -3.347 closest distance to " CD  GLU A 236 " =    1.101
peak=   -3.336 closest distance to " O   HOH Z  37 " =    1.788
peak=   -3.334 closest distance to " O   VAL A 189 " =    2.642
peak=   -3.331 closest distance to " NH2 ARG A 159 " =    2.394
peak=   -3.326 closest distance to " O   HOH Z 322 " =    1.658
peak=   -3.321 closest distance to " O   HOH Z 216 " =    1.828
peak=   -3.321 closest distance to " C   LEU A 143 " =    1.100
peak=   -3.319 closest distance to " O   HOH Z 166 " =    1.677
peak=   -3.317 closest distance to " CD  ARG A  79 " =    1.158
peak=   -3.315 closest distance to " O   HOH Z 357 " =    2.082
peak=   -3.310 closest distance to " NE  ARG A  66 " =    4.112
peak=   -3.307 closest distance to " CD1 LEU A   5 " =    2.482
peak=   -3.307 closest distance to " OE1 GLN A  88 " =    1.195
peak=   -3.301 closest distance to " CG  TRP A 266 " =    1.860
peak=   -3.294 closest distance to " O   HOH Z 421 " =    3.376
peak=   -3.293 closest distance to " C   ASN A 285 " =    2.442
peak=   -3.289 closest distance to " O   HOH Z  60 " =    1.916
peak=   -3.288 closest distance to " OG  SER A  62 " =    1.837
peak=   -3.287 closest distance to " CG  MET A 105 " =    0.967
peak=   -3.286 closest distance to " CG  PRO A 243 " =    1.765
peak=   -3.281 closest distance to " CD2 PHE A 225 " =    1.138
peak=   -3.278 closest distance to " CG1AVAL A  41 " =    2.782
peak=   -3.271 closest distance to " O   HOH Z 165 " =    1.918
peak=   -3.267 closest distance to " ND2 ASN A  69 " =    1.749
peak=   -3.265 closest distance to " NH2 ARG A  66 " =    2.087
peak=   -3.261 closest distance to " CB  ALA A 248 " =    2.146
peak=   -3.254 closest distance to " OG BSER A 210 " =    2.089
peak=   -3.249 closest distance to " O   HOH Z 396 " =    1.773
peak=   -3.247 closest distance to " CZ  PHE A  59 " =    1.740
peak=   -3.247 closest distance to " CD1 ILE A 239 " =    2.034
peak=   -3.241 closest distance to " O   HOH Z 123 " =    2.473
peak=   -3.240 closest distance to " CB  TYR A  15 " =    2.197
peak=   -3.239 closest distance to " O   SER A 135 " =    1.437
peak=   -3.238 closest distance to " O   HOH Z 139 " =    3.044
peak=   -3.237 closest distance to " OH  TYR A 247 " =    1.775
peak=   -3.232 closest distance to " OD1 ASN A 187 " =    1.583
peak=   -3.232 closest distance to " O   HOH Z 102 " =    1.558
peak=   -3.230 closest distance to " CG1 VAL A  67 " =    3.025
peak=   -3.229 closest distance to " O   TYR A 186 " =    1.762
peak=   -3.222 closest distance to " C   MET A 188 " =    1.479
peak=   -3.221 closest distance to " O   GLY A 211 " =    1.366
peak=   -3.217 closest distance to " O   HOH Z 264 " =    1.851
peak=   -3.213 closest distance to " OD1 ASP A 191 " =    1.556
peak=   -3.212 closest distance to " O   HOH Z 106 " =    1.925
peak=   -3.211 closest distance to " O   HOH Z 322 " =    1.339
peak=   -3.209 closest distance to " CB  TRP A  85 " =    2.440
peak=   -3.209 closest distance to " CG2BVAL A  41 " =    1.948
peak=   -3.204 closest distance to " O   HOH Z 171 " =    2.032
peak=   -3.204 closest distance to " O   PRO A 198 " =    1.848
peak=   -3.203 closest distance to " CD  PRO A 213 " =    2.175
peak=   -3.196 closest distance to " CB  ASP A 286 " =    1.867
peak=   -3.195 closest distance to " O   HOH Z 111 " =    1.504
peak=   -3.192 closest distance to " O   VAL A 189 " =    1.641
peak=   -3.190 closest distance to " CG  ASP A 231 " =    0.817
peak=   -3.185 closest distance to " O   HOH Z 377 " =    1.576
peak=   -3.179 closest distance to " O   HOH Z 298 " =    2.486
peak=   -3.178 closest distance to " CG  GLU A  53 " =    1.437
peak=   -3.176 closest distance to " O   HOH Z 232 " =    1.711
peak=   -3.173 closest distance to " CZ  TYR A 169 " =    1.848
peak=   -3.166 closest distance to " O   HOH Z 193 " =    1.734
peak=   -3.164 closest distance to " O   LEU A 101 " =    2.076
peak=   -3.163 closest distance to " ND2 ASN A  60 " =    1.366
peak=   -3.161 closest distance to " O   HOH Z  44 " =    2.226
peak=   -3.151 closest distance to " N   ALA A 248 " =    1.644
peak=   -3.149 closest distance to " OE1 GLN A 183 " =    1.598
peak=   -3.148 closest distance to " CB  PRO A  54 " =    2.599
peak=   -3.147 closest distance to " O   HOH Z 351 " =    1.667
peak=   -3.147 closest distance to " O   HOH Z 191 " =    5.709
peak=   -3.141 closest distance to " CD1 LEU A 228 " =    2.289
peak=   -3.140 closest distance to " CB  PRO A 163 " =    2.503
peak=   -3.139 closest distance to " O   GLY A  98 " =    2.104
peak=   -3.139 closest distance to " O   SER A  95 " =    1.769
peak=   -3.133 closest distance to " CE3 TRP A  70 " =    1.855
peak=   -3.130 closest distance to " CG  PHE A 283 " =    2.628
peak=   -3.126 closest distance to " NH1 ARG A 195 " =    2.650
peak=   -3.122 closest distance to " CG  PRO A 163 " =    2.365
peak=   -3.114 closest distance to " CD2 TYR A 293 " =    2.143
peak=   -3.111 closest distance to " O   HOH Z 156 " =    3.605
peak=   -3.103 closest distance to " O   HOH Z 234 " =    4.340
peak=   -3.101 closest distance to " O   GLN A 240 " =    2.517
peak=   -3.095 closest distance to " NH2BARG A 275 " =    2.224
peak=   -3.083 closest distance to " O   HOH Z 435 " =    2.762
peak=   -3.067 closest distance to " OG BSER A 134 " =    1.948
peak=   -3.066 closest distance to " O   HOH Z 236 " =    1.483
peak=   -3.062 closest distance to " NH2 ARG A  66 " =    3.963
peak=   -3.060 closest distance to " CB  ALA A  10 " =    2.180
peak=   -3.052 closest distance to " CA  GLY A 241 " =    2.867
peak=   -3.051 closest distance to " ND2 ASN A 249 " =    2.212
peak=   -3.023 closest distance to " O   HOH Z 357 " =    2.201

================= 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    :  0.3190 0.3086   6.025657e+00   5.996443e+00
   1_bss:  0.3064 0.2967   6.001896e+00   5.967910e+00
   1_xyz:  0.1755 0.1939   5.487318e+00   5.576778e+00
   1_adp:  0.1610 0.1956   5.429313e+00   5.591388e+00
   1_occ:  0.1606 0.1955   5.427994e+00   5.590958e+00
   2_bss:  0.1597 0.1936   5.425181e+00   5.586157e+00
   2_xyz:  0.1272 0.1616   5.223290e+00   5.417456e+00
   2_adp:  0.1209 0.1594   5.187443e+00   5.398630e+00
   2_occ:  0.1208 0.1594   5.187194e+00   5.398719e+00
   3_bss:  0.1208 0.1592   5.186782e+00   5.397687e+00
   3_xyz:  0.1187 0.1593   5.178574e+00   5.396998e+00
   3_adp:  0.1185 0.1583   5.174709e+00   5.390922e+00
   3_occ:  0.1185 0.1583   5.174851e+00   5.391327e+00
   4_bss:  0.1184 0.1582   5.174707e+00   5.391353e+00
   4_xyz:  0.1152 0.1588   5.162905e+00   5.394038e+00
   4_adp:  0.1146 0.1597   5.163583e+00   5.400997e+00
   4_occ:  0.1146 0.1597   5.163751e+00   5.401531e+00
   5_bss:  0.1145 0.1596   5.163773e+00   5.401565e+00
   5_xyz:  0.1126 0.1597   5.154105e+00   5.399869e+00
   5_adp:  0.1124 0.1604   5.155115e+00   5.403890e+00
   5_occ:  0.1124 0.1605   5.155338e+00   5.404375e+00
   5_bss:  0.1122 0.1603   5.155482e+00   5.404449e+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:  0.318  60.015  -3.002   0.488   0.373   0.000   0.000   0.000
   1_xyz:  0.318  60.015  -3.002   0.488   0.373   0.000   0.000   0.000
   1_adp:  0.318  60.015  -3.002   0.488   0.373   0.000   0.000   0.000
   1_occ:  0.318  60.015  -3.002   0.488   0.373   0.000   0.000   0.000
   2_bss:  0.332  69.325  -3.029  -1.403  -0.872  -0.000  -0.000  -0.000
   2_xyz:  0.332  69.325  -3.029  -1.403  -0.872  -0.000  -0.000  -0.000
   2_adp:  0.332  69.325  -3.029  -1.403  -0.872  -0.000  -0.000  -0.000
   2_occ:  0.332  69.325  -3.029  -1.403  -0.872  -0.000  -0.000  -0.000
   3_bss:  0.329  65.329  -2.557  -1.643  -0.768  -0.000  -0.000  -0.000
   3_xyz:  0.329  65.329  -2.557  -1.643  -0.768  -0.000  -0.000  -0.000
   3_adp:  0.329  65.329  -2.557  -1.643  -0.768  -0.000  -0.000  -0.000
   3_occ:  0.329  65.329  -2.557  -1.643  -0.768  -0.000  -0.000  -0.000
   4_bss:  0.325  62.796  -2.292  -1.642  -0.657  -0.000  -0.000  -0.000
   4_xyz:  0.325  62.796  -2.292  -1.642  -0.657  -0.000  -0.000  -0.000
   4_adp:  0.325  62.796  -2.292  -1.642  -0.657  -0.000  -0.000  -0.000
   4_occ:  0.325  62.796  -2.292  -1.642  -0.657  -0.000  -0.000  -0.000
   5_bss:  0.325  62.796  -1.996  -1.471  -0.446  -0.000  -0.000  -0.000
   5_xyz:  0.325  62.796  -1.996  -1.471  -0.446  -0.000  -0.000  -0.000
   5_adp:  0.325  62.796  -1.996  -1.471  -0.446  -0.000  -0.000  -0.000
   5_occ:  0.325  62.796  -1.996  -1.471  -0.446  -0.000  -0.000  -0.000
   5_bss:  0.325  62.799  -1.672  -1.164  -0.150  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  31.728 0.7419  0.8966    26837.337
   1_bss:  30.712 0.7515  0.8879    24147.867
   1_xyz:  18.152 0.8800  0.9938     9456.679
   1_adp:  18.532 0.8761  0.9857     9692.731
   1_occ:  18.527 0.8761  0.9852     9662.380
   2_bss:  18.369 0.8777  0.9515     9567.011
   2_xyz:  14.627 0.9097  0.9686     6639.090
   2_adp:  14.178 0.9136  0.9623     6384.291
   2_occ:  14.179 0.9136  0.9622     6384.706
   3_bss:  14.163 0.9138  0.9664     6383.704
   3_xyz:  14.062 0.9148  0.9668     6376.270
   3_adp:  13.925 0.9160  0.9602     6313.586
   3_occ:  13.932 0.9160  0.9600     6319.034
   4_bss:  13.932 0.9160  0.9645     6320.147
   4_xyz:  13.936 0.9160  0.9657     6361.769
   4_adp:  14.073 0.9149  0.9569     6437.876
   4_occ:  14.083 0.9149  0.9568     6444.823
   5_bss:  14.083 0.9149  0.9646     6446.438
   5_xyz:  14.079 0.9148  0.9648     6454.645
   5_adp:  14.160 0.9141  0.9558     6493.194
   5_occ:  14.168 0.9141  0.9557     6498.544
   5_bss:  14.170 0.9140  0.9664     6500.617
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.115   1.6167e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.115   1.6167e-01
   1_xyz:   1.082  0.009  0.071 14.981  0.004  4.115   6.5853e-02
   1_adp:   1.082  0.009  0.071 14.981  0.004  4.115   6.5853e-02
   1_occ:   1.082  0.009  0.071 14.981  0.004  4.115   6.5853e-02
   2_bss:   1.082  0.009  0.071 14.981  0.004  4.115   6.5853e-02
   2_xyz:   1.012  0.008  0.074 14.575  0.004  4.129   5.9239e-02
   2_adp:   1.012  0.008  0.074 14.575  0.004  4.129   5.9239e-02
   2_occ:   1.012  0.008  0.074 14.575  0.004  4.129   5.9239e-02
   3_bss:   1.012  0.008  0.074 14.575  0.004  4.129   5.9239e-02
   3_xyz:   0.937  0.007  0.071 14.479  0.004  4.114   5.3621e-02
   3_adp:   0.937  0.007  0.071 14.479  0.004  4.114   5.3621e-02
   3_occ:   0.937  0.007  0.071 14.479  0.004  4.114   5.3621e-02
   4_bss:   0.937  0.007  0.071 14.479  0.004  4.114   5.3621e-02
   4_xyz:   0.941  0.007  0.074 14.340  0.003  4.117   5.3607e-02
   4_adp:   0.941  0.007  0.074 14.340  0.003  4.117   5.3607e-02
   4_occ:   0.941  0.007  0.074 14.340  0.003  4.117   5.3607e-02
   5_bss:   0.941  0.007  0.074 14.340  0.003  4.117   5.3607e-02
   5_xyz:   0.978  0.008  0.076 14.416  0.004  4.118   5.7848e-02
   5_adp:   0.978  0.008  0.076 14.416  0.004  4.118   5.7848e-02
   5_occ:   0.978  0.008  0.076 14.416  0.004  4.118   5.7848e-02
   5_bss:   0.978  0.008  0.076 14.416  0.004  4.118   5.7848e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.806   2.4335e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.806   2.4335e-01
   1_xyz:   8.418  0.045  0.245 82.874  0.027  2.321   6.7939e-02
   1_adp:   8.418  0.045  0.245 82.874  0.027  2.321   6.7939e-02
   1_occ:   8.418  0.045  0.245 82.874  0.027  2.321   6.7939e-02
   2_bss:   8.418  0.045  0.245 82.874  0.027  2.321   6.7939e-02
   2_xyz:   7.255  0.043  0.233 82.213  0.044  2.349   4.2669e-02
   2_adp:   7.255  0.043  0.233 82.213  0.044  2.349   4.2669e-02
   2_occ:   7.255  0.043  0.233 82.213  0.044  2.349   4.2669e-02
   3_bss:   7.255  0.043  0.233 82.213  0.044  2.349   4.2669e-02
   3_xyz:   6.968  0.039  0.211 82.328  0.039  2.367   3.5703e-02
   3_adp:   6.968  0.039  0.211 82.328  0.039  2.367   3.5703e-02
   3_occ:   6.968  0.039  0.211 82.328  0.039  2.367   3.5703e-02
   4_bss:   6.968  0.039  0.211 82.328  0.039  2.367   3.5703e-02
   4_xyz:   6.890  0.043  0.233 81.986  0.036  2.408   2.9928e-02
   4_adp:   6.890  0.043  0.233 81.986  0.036  2.408   2.9928e-02
   4_occ:   6.890  0.043  0.233 81.986  0.036  2.408   2.9928e-02
   5_bss:   6.890  0.043  0.233 81.986  0.036  2.408   2.9928e-02
   5_xyz:   7.006  0.043  0.243 82.154  0.035  2.380   3.6728e-02
   5_adp:   7.006  0.043  0.243 82.154  0.035  2.380   3.6728e-02
   5_occ:   7.006  0.043  0.243 82.154  0.035  2.380   3.6728e-02
   5_bss:   7.006  0.043  0.243 82.154  0.035  2.380   3.6728e-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:  81.82   0.00  16.62  81.82   0.00  12.72  64.88   6.62  37.85
   1_occ:  81.82   0.00  16.62  81.82   0.00  12.72  64.88   6.62  37.85
   2_bss:  81.82   0.00  16.62  81.82   0.00  12.72  64.88   6.62  37.85
   2_xyz:  81.82   0.00  16.62  81.82   0.00  12.72  64.88   6.62  37.85
   2_adp:  85.71   1.11  17.10  85.71   1.11  12.86  76.67   6.18  40.22
   2_occ:  85.71   1.11  17.10  85.71   1.11  12.86  76.67   6.18  40.22
   3_bss:  85.71   1.11  17.10  85.71   1.11  12.86  76.67   6.18  40.22
   3_xyz:  85.71   1.11  17.10  85.71   1.11  12.86  76.67   6.18  40.22
   3_adp:  86.03   0.86  16.83  86.03   0.86  12.63  76.69   2.76  39.67
   3_occ:  86.03   0.86  16.83  86.03   0.86  12.63  76.69   2.76  39.67
   4_bss:  86.03   0.86  16.83  86.03   0.86  12.63  76.69   2.76  39.67
   4_xyz:  86.03   0.86  16.83  86.03   0.86  12.63  76.69   2.76  39.67
   4_adp:  88.37   0.00  16.72  88.37   0.00  12.48  77.73   3.97  39.81
   4_occ:  88.37   0.00  16.72  88.37   0.00  12.48  77.73   3.97  39.81
   5_bss:  88.37   0.00  16.72  88.37   0.00  12.48  77.73   3.97  39.81
   5_xyz:  88.37   0.00  16.72  88.37   0.00  12.48  77.73   3.97  39.81
   5_adp:  97.03   0.00  16.75  97.03   0.00  12.37  85.56   5.04  40.60
   5_occ:  97.03   0.00  16.75  97.03   0.00  12.37  85.56   5.04  40.60
   5_bss:  97.03   0.00  16.76  97.03   0.00  12.38  85.57   5.04  40.61
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.038    0.028    0.304
   1_adp:    1.038    0.028    0.304
   1_occ:    1.038    0.028    0.304
   2_bss:    1.038    0.028    0.304
   2_xyz:    0.811    0.047    0.357
   2_adp:    0.811    0.047    0.357
   2_occ:    0.811    0.047    0.357
   3_bss:    0.811    0.047    0.357
   3_xyz:    0.841    0.047    0.368
   3_adp:    0.841    0.047    0.368
   3_occ:    0.841    0.047    0.368
   4_bss:    0.841    0.047    0.368
   4_xyz:    1.098    0.042    0.391
   4_adp:    1.098    0.042    0.391
   4_occ:    1.098    0.042    0.391
   5_bss:    1.098    0.042    0.391
   5_xyz:    1.115    0.016    0.396
   5_adp:    1.115    0.016    0.396
   5_occ:    1.115    0.016    0.396
   5_bss:    1.115    0.016    0.396
------------------------------------------------------------------------

CPU time actual refinement: 269.13


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_810/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_810/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_810/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_810/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_810/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 269.01 
  Macro-tasks:
    bulk solvent and scale       = 32.98  
    individual site refinement   = 114.23 
    weights calculation          = 23.89  
    collect and process          = 5.43   
    model show statistics        = 0.09   
    TOTAL for macro-tasks        = 176.62 
  Micro-tasks:
    mask                            = 0.98   
    f_calc                          = 84.09  
    alpha_beta                      = 6.78   
    target                          = 1.00   
    gradients_wrt_atomic_parameters = 92.76  
    fmodel                         = 5.27   
    r_factors                      = 0.17   
    phase_errors                   = 9.36   
    foms                           = 0.23   
    TOTAL for micro-tasks          = 200.64 
NUMBER OF MASK CALCS=  3
Time per interpreted Python bytecode instruction: 3.784 micro seconds
Total CPU time: 4.68 minutes
from_scatterers_fft:    641 calls, 83.76 s
gradients_fft:          586 calls, 80.80 s

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

# Date 2008-01-16 Time 05:41:43 PST -0800 (1200490903.92 s)
Start R-work = 0.3190, R-free = 0.3086 (no bulk solvent and anisotropic scale)
Final R-work = 0.1315, R-free = 0.1756 (no bulk solvent and anisotropic scale)

Start R-work = 0.3064, R-free = 0.2967
Final R-work = 0.1122, R-free = 0.1603