# Date 2008-01-16 Time 05:38:58 PST -0800 (1200490738.65 s)
#phil __OFF__

Command line arguments: "../822.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 24133
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 822

-------------------------------------------------------------------------------
  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, 47.6339, 87.6859, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.27, per 1000 atoms: 1.16


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 47.6339, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1092 2.0106
Completeness in resolution range: 0.968267
Completeness with d_max=infinity: 0.965213

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1092
                             d_min =   2.0106

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, 47.6339, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1092 2.0106
Completeness in resolution range: 0.968267
Completeness with d_max=infinity: 0.965213

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1096 -  4.3015 [2129/2156]  1915   214  10.1%
  bin  2:  4.3015 -  3.4273 [2037/2053]  1834   203  10.0%
  bin  3:  3.4273 -  2.9979 [2027/2046]  1825   202  10.0%
  bin  4:  2.9979 -  2.7256 [1987/2017]  1785   202  10.2%
  bin  5:  2.7256 -  2.5312 [1988/2007]  1791   197   9.9%
  bin  6:  2.5312 -  2.3826 [1976/2001]  1781   195   9.9%
  bin  7:  2.3826 -  2.2637 [1966/1999]  1772   194   9.9%
  bin  8:  2.2637 -  2.1654 [1940/1971]  1742   198  10.2%
  bin  9:  2.1654 -  2.0823 [1946/1988]  1751   195  10.0%
  bin 10:  2.0823 -  2.0106 [1593/1993]  1434   159  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_822/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.81 -     2.42: 15
        2.42 -     3.04: 2148
        3.04 -     3.66: 4588
        3.66 -     4.28: 8839
        4.28 -     4.90: 12230
  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 "  1.926 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.933 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  50 " - " O   HOH Z  95 "  2.142 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  95 " - " O   HOH Z  50 "  2.142 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 27815 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_822/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_822/model_refine_001.geo

CPU time processing inputs: 9.49


============================ 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 47.63395 87.68585 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 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3956   r_free= 0.3850   ksol= 0.00   Bsol= 0.00   scale= 0.922    |
|                                                                             |
| 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:   0.54 A                  |
| x-ray target function (ml) for work reflections: 6.185934                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1096 -  4.7973 0.99   1383  153 0.3099 0.3110      6.4126      6.3593|
|  2:  4.7973 -  3.8282 0.99   1318  150 0.3172 0.3277      6.6301      6.6848|
|  3:  3.8282 -  3.3503 0.99   1314  144 0.3544 0.3369      6.5431      6.4947|
|  4:  3.3503 -  3.0467 0.99   1293  139 0.3804 0.3861      6.4188      6.3571|
|  5:  3.0467 -  2.8299 0.99   1282  143 0.4129 0.3422      6.2722      6.1985|
|  6:  2.8299 -  2.6640 0.99   1278  145 0.4132 0.4363      6.1817      6.1463|
|  7:  2.6640 -  2.5312 0.99   1282  144 0.4241 0.4037      6.1498      6.0865|
|  8:  2.5312 -  2.4215 0.98   1278  139 0.4393 0.3972       6.117      6.0735|
|  9:  2.4215 -  2.3286 0.98   1248  140 0.4408 0.4310      6.0402      6.0715|
| 10:  2.3286 -  2.2485 0.99   1267  139 0.4647 0.4001      6.0742      5.9728|
| 11:  2.2485 -  2.1784 0.99   1264  143 0.4570 0.4389      5.9902      6.0298|
| 12:  2.1784 -  2.1163 0.97   1245  134 0.4615 0.4637      5.9285       5.991|
| 13:  2.1163 -  2.0608 0.99   1280  143 0.4732 0.4602      5.8661      5.8364|
| 14:  2.0608 -  2.0106 0.72    898  103 0.4471 0.5092      5.8082      5.7615|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1096 -  4.7973  1383   153  0.77  28.17   0.85     0.79      49874.15|
|  2:  4.7973 -  3.8282  1318   150  0.79  26.92   0.94     0.86      66640.54|
|  3:  3.8282 -  3.3503  1314   144  0.73  32.43   0.94     0.86      67973.84|
|  4:  3.3503 -  3.0467  1293   139  0.69  36.60   0.93     0.82      60313.38|
|  5:  3.0467 -  2.8299  1282   143  0.62  42.13   0.94     0.77      48291.45|
|  6:  2.8299 -  2.6640  1278   145  0.60  44.10   0.93     0.75      44356.47|
|  7:  2.6640 -  2.5312  1282   144  0.58  45.55   0.96     0.74      40713.03|
|  8:  2.5312 -  2.4215  1278   139  0.58  45.77   0.94     0.76      38500.83|
|  9:  2.4215 -  2.3286  1248   140  0.58  46.01   0.95     0.78      34836.96|
| 10:  2.3286 -  2.2485  1267   139  0.57  46.41   0.96     0.78      32441.87|
| 11:  2.2485 -  2.1784  1264   143  0.54  48.76   0.95     0.75      32121.62|
| 12:  2.1784 -  2.1163  1245   134  0.49  52.90   0.95     0.70      32977.64|
| 13:  2.1163 -  2.0608  1280   143  0.43  57.72   0.93     0.61      31871.36|
| 14:  2.0608 -  2.0106   898   103  0.37  62.10   0.97     0.50      28636.90|
|alpha:            min =        0.50 max =            0.86 mean =         0.75|
|beta:             min =    28636.90 max =        67973.84 mean =     44064.49|
|figures of merit: min =        0.00 max =            1.00 mean =         0.60|
|phase err.(work): min =        0.00 max =           89.97 mean =        43.39|
|phase err.(test): min =        0.00 max =           89.93 mean =        43.55|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.647035              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.495   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.128102              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.172   (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:        3 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.115 -  2.424:       12 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.424 -  2.734:      175 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.734 -  3.043:     1973 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.043 -  3.353:     1817 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.353 -  3.662:     2771 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.662 -  3.972:     4552 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.972 -  4.281:     4287 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.281 -  4.591:     5563 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.591 -  4.900:     6667 |
|-----------------------------------------------------------------------------|
|-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 |        0.163 |
| 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 |       0.159 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.292)------------------------------------------|
|    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 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3956   r_free= 0.3850   ksol= 0.00   Bsol= 0.00   scale= 0.922    |
|                                                                             |
| 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:   0.54 A                  |
| x-ray target function (ml) for work reflections: 6.185934                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3845   r_free= 0.3749   ksol= 0.30   Bsol= 56.08   scale= 0.958   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.09,2.72,1.98,0.00,0.00,0.00); trace/3= 0.54                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.53 A                  |
| x-ray target function (ml) for work reflections: 6.170391                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.882081              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.278   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.625125              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.998   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3845      final r-factor (work) = 0.2343          |
| start r-factor (free) = 0.3749      final r-factor (free) = 0.2570          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 21.4016 = 6.88 * 0.50 * 6.1720 + 1.00 * 0.1634                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 20.5177 = 6.88 * 0.50 * 5.9352 + 1.00 * 0.0943                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2343      final r-factor (work) = 0.2131          |
| start r-factor (free) = 0.2570      final r-factor (free) = 0.2634          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7165 = 0.63 * 1.00 * 5.9352 + 1.00 * 0.0062                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5683 = 0.63 * 1.00 * 5.6881 + 1.00 * 0.0125                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 25     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.292)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    88.86   17.45    None  None   None       |
|    all(noH): 2823   0      0.00    88.86   17.45    None  None   None       |
|    Sol.    : 438    0      4.64    88.86   40.99    None  None   None       |
|    Mac.    : 2385   0      0.00    77.29   13.13    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 -   8.886:  862   |   5:    44.430 -  53.316:   99        |
|      1:     8.886 -  17.772: 1098   |   6:    53.316 -  62.202:   68        |
|      2:    17.772 -  26.658:  359   |   7:    62.202 -  71.088:   42        |
|      3:    26.658 -  35.544:  153   |   8:    71.088 -  79.974:   13        |
|      4:    35.544 -  44.430:  122   |   9:    79.974 -  88.860:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2131 r_free = 0.2634             target_work(ml) = 5.694         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2128 r_free = 0.2639             target_work(ml) = 5.694         |
| occupancies: max = 1.00  min = 0.14   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2128   r_free= 0.2639   ksol= 0.30   Bsol= 56.08   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.09,2.72,1.98,0.00,0.00,0.00); trace/3= 0.54                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.694085                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2105   r_free= 0.2611   ksol= 0.33   Bsol= 80.76   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.53,0.01,0.04,0.00,0.00,0.00); trace/3= -0.83                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.687765                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.358757              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.554   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.281814              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 136.251  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2105      final r-factor (work) = 0.1617          |
| start r-factor (free) = 0.2611      final r-factor (free) = 0.1993          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.8073 = 2.36 * 0.50 * 5.6920 + 1.00 * 0.0943                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.6357 = 2.36 * 0.50 * 5.5784 + 1.00 * 0.0566                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1617      final r-factor (work) = 0.1529          |
| start r-factor (free) = 0.1993      final r-factor (free) = 0.1897          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.5846 = 0.28 * 1.00 * 5.5784 + 1.00 * 0.0125                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.5361 = 0.28 * 1.00 * 5.4154 + 1.00 * 0.0100                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.292)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    88.46   17.06    None  None   None       |
|    all(noH): 2823   0      0.00    88.46   17.06    None  None   None       |
|    Sol.    : 438    0      5.38    88.46   40.78    None  None   None       |
|    Mac.    : 2385   0      0.00    77.92   12.70    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 -   8.846:  886   |   5:    44.232 -  53.079:  111        |
|      1:     8.846 -  17.693: 1157   |   6:    53.079 -  61.925:   63        |
|      2:    17.693 -  26.539:  294   |   7:    61.925 -  70.771:   42        |
|      3:    26.539 -  35.386:  139   |   8:    70.771 -  79.618:   14        |
|      4:    35.386 -  44.232:  112   |   9:    79.618 -  88.464:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1529 r_free = 0.1897             target_work(ml) = 5.394         |
| occupancies: max = 1.00  min = 0.14   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1527 r_free = 0.1897             target_work(ml) = 5.393         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1527   r_free= 0.1897   ksol= 0.33   Bsol= 80.76   scale= 0.997   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.53,0.01,0.04,0.00,0.00,0.00); trace/3= -0.83                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.393050                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1527   r_free= 0.1892   ksol= 0.33   Bsol= 76.30   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.18,-0.72,-0.05,-0.00,-0.00,-0.00); trace/3= -0.98                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.391159                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.978801              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 110.377  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.660256              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.118  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1527      final r-factor (work) = 0.1227          |
| start r-factor (free) = 0.1892      final r-factor (free) = 0.1671          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.8287 = 3.98 * 0.50 * 5.4147 + 1.00 * 0.0566                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.6107 = 3.98 * 0.50 * 5.2923 + 1.00 * 0.0822                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1227      final r-factor (work) = 0.1180          |
| start r-factor (free) = 0.1671      final r-factor (free) = 0.1641          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5042 = 0.66 * 1.00 * 5.2923 + 1.00 * 0.0099                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.4437 = 0.66 * 1.00 * 5.1996 + 1.00 * 0.0106                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.292)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    87.68   16.86    None  None   None       |
|    all(noH): 2823   0      0.00    87.68   16.86    None  None   None       |
|    Sol.    : 438    0      5.12    87.68   41.18    None  None   None       |
|    Mac.    : 2385   0      0.00    82.51   12.39    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 -   8.769:  906   |   5:    43.842 -  52.611:   99        |
|      1:     8.769 -  17.537: 1167   |   6:    52.611 -  61.379:   79        |
|      2:    17.537 -  26.305:  269   |   7:    61.379 -  70.148:   43        |
|      3:    26.305 -  35.074:  129   |   8:    70.148 -  78.916:   17        |
|      4:    35.074 -  43.842:  107   |   9:    78.916 -  87.685:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1180 r_free = 0.1641             target_work(ml) = 5.189         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1179 r_free = 0.1641             target_work(ml) = 5.189         |
| occupancies: max = 1.00  min = 0.09   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1179   r_free= 0.1641   ksol= 0.33   Bsol= 76.30   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.18,-0.72,-0.05,-0.00,-0.00,-0.00); trace/3= -0.98                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.189220                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1181   r_free= 0.1636   ksol= 0.33   Bsol= 69.35   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.83,-0.92,0.05,-0.00,0.00,0.00); trace/3= -0.90                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.188547                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.247067              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 116.417  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.553670              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 119.507  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1181      final r-factor (work) = 0.1136          |
| start r-factor (free) = 0.1636      final r-factor (free) = 0.1620          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.5245 = 3.25 * 0.50 * 5.2000 + 1.00 * 0.0822                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.4762 = 3.25 * 0.50 * 5.1721 + 1.00 * 0.0792                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1136      final r-factor (work) = 0.1124          |
| start r-factor (free) = 0.1620      final r-factor (free) = 0.1620          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.2181 = 2.55 * 1.00 * 5.1721 + 1.00 * 0.0104                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 13.1831 = 2.55 * 1.00 * 5.1579 + 1.00 * 0.0115                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.292)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    91.39   16.71    None  None   None       |
|    all(noH): 2823   0      0.00    91.39   16.71    None  None   None       |
|    Sol.    : 438    0      3.94    88.27   41.24    None  None   None       |
|    Mac.    : 2385   0      0.00    91.39   12.20    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 -   9.139: 1041   |   5:    45.693 -  54.831:   86        |
|      1:     9.139 -  18.277: 1091   |   6:    54.831 -  63.970:   80        |
|      2:    18.277 -  27.416:  225   |   7:    63.970 -  73.109:   36        |
|      3:    27.416 -  36.554:  131   |   8:    73.109 -  82.247:   11        |
|      4:    36.554 -  45.693:  114   |   9:    82.247 -  91.386:    8        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1124 r_free = 0.1620             target_work(ml) = 5.161         |
| occupancies: max = 1.00  min = 0.09   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1123 r_free = 0.1621             target_work(ml) = 5.161         |
| occupancies: max = 1.00  min = 0.09   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1123   r_free= 0.1621   ksol= 0.33   Bsol= 69.35   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.83,-0.92,0.05,-0.00,0.00,0.00); trace/3= -0.90                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.160777                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1123   r_free= 0.1620   ksol= 0.32   Bsol= 66.46   scale= 0.993   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.63,-0.90,0.12,-0.00,0.00,0.00); trace/3= -0.80                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.160579                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.797146              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 156.976  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 6.830782              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 113.774  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1123      final r-factor (work) = 0.1152          |
| start r-factor (free) = 0.1620      final r-factor (free) = 0.1635          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.7139 = 1.80 * 0.50 * 5.1579 + 1.00 * 0.0792                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.7096 = 1.80 * 0.50 * 5.1724 + 1.00 * 0.0618                               |
|-----------------------------------------------------------------------------|
| 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) = 0.1151          |
| start r-factor (free) = 0.1635      final r-factor (free) = 0.1643          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 35.3430 = 6.83 * 1.00 * 5.1724 + 1.00 * 0.0114                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 35.3689 = 6.83 * 1.00 * 5.1760 + 1.00 * 0.0127                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.292)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.06  16.62    None  None   None       |
|    all(noH): 2823   0      0.00    106.06  16.62    None  None   None       |
|    Sol.    : 438    0      4.71    93.18   41.49    None  None   None       |
|    Mac.    : 2385   0      0.00    106.06  12.05    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 -  10.606: 1386   |   5:    53.032 -  63.638:   79        |
|      1:    10.606 -  21.213:  855   |   6:    63.638 -  74.244:   44        |
|      2:    21.213 -  31.819:  190   |   7:    74.244 -  84.851:   19        |
|      3:    31.819 -  42.425:  128   |   8:    84.851 -  95.457:    7        |
|      4:    42.425 -  53.032:  111   |   9:    95.457 - 106.063:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1151 r_free = 0.1643             target_work(ml) = 5.180         |
| occupancies: max = 1.00  min = 0.09   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1151 r_free = 0.1643             target_work(ml) = 5.180         |
| occupancies: max = 1.00  min = 0.06   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1151   r_free= 0.1643   ksol= 0.32   Bsol= 66.46   scale= 0.985   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.63,-0.90,0.12,-0.00,0.00,0.00); trace/3= -0.80                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.179548                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1096 -  4.7973 0.99   1383  153 0.0998 0.1300      5.3996      5.5322|
|  2:  4.7973 -  3.8282 0.99   1318  150 0.0836 0.1052      5.4231      5.6148|
|  3:  3.8282 -  3.3503 0.99   1314  144 0.1045 0.1513      5.4735      5.8686|
|  4:  3.3503 -  3.0467 0.99   1293  139 0.1230 0.1611      5.4748      5.6204|
|  5:  3.0467 -  2.8299 0.99   1282  143 0.1396 0.1842      5.3801      5.5971|
|  6:  2.8299 -  2.6640 0.99   1278  145 0.1272 0.2094      5.2687      5.5387|
|  7:  2.6640 -  2.5312 0.99   1282  144 0.1300 0.1713      5.2004      5.3876|
|  8:  2.5312 -  2.4215 0.98   1278  139 0.1210 0.1764      5.1248      5.3839|
|  9:  2.4215 -  2.3286 0.98   1248  140 0.1210 0.1925      5.0625      5.3496|
| 10:  2.3286 -  2.2485 0.99   1267  139 0.1184 0.1800      5.0367      5.2572|
| 11:  2.2485 -  2.1784 0.99   1264  143 0.1232 0.1874      4.9951        5.29|
| 12:  2.1784 -  2.1163 0.97   1245  134 0.1200 0.1777      4.9375      5.2645|
| 13:  2.1163 -  2.0608 0.99   1280  143 0.1156 0.1790      4.8338      5.0906|
| 14:  2.0608 -  2.0106 0.72    898  103 0.1068 0.1912      4.7151      5.0257|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1096 -  4.7973  1383   153  0.94   9.66   0.96     0.93       7768.92|
|  2:  4.7973 -  3.8282  1318   150  0.95   7.92   1.00     0.98       8929.53|
|  3:  3.8282 -  3.3503  1314   144  0.94  10.94   1.01     1.01      10280.55|
|  4:  3.3503 -  3.0467  1293   139  0.92  13.92   1.00     0.98      10783.43|
|  5:  3.0467 -  2.8299  1282   143  0.89  16.84   0.99     0.96       9291.26|
|  6:  2.8299 -  2.6640  1278   145  0.89  16.99   0.98     0.95       7998.76|
|  7:  2.6640 -  2.5312  1282   144  0.90  16.40   0.98     0.95       6794.22|
|  8:  2.5312 -  2.4215  1278   139  0.90  15.83   0.98     0.94       5904.39|
|  9:  2.4215 -  2.3286  1248   140  0.90  16.33   0.98     0.94       5456.94|
| 10:  2.3286 -  2.2485  1267   139  0.89  16.88   0.97     0.92       5089.64|
| 11:  2.2485 -  2.1784  1264   143  0.89  17.07   0.97     0.93       4789.79|
| 12:  2.1784 -  2.1163  1245   134  0.90  16.60   0.98     0.97       4480.57|
| 13:  2.1163 -  2.0608  1280   143  0.90  16.39   0.96     0.94       3672.50|
| 14:  2.0608 -  2.0106   898   103  0.91  15.34   0.94     0.89       2822.43|
|alpha:            min =        0.89 max =            1.01 mean =         0.95|
|beta:             min =     2822.43 max =        10783.43 mean =      6833.90|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.94 mean =        14.72|
|phase err.(test): min =        0.00 max =           88.33 mean =        14.15|
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1149   r_free= 0.1641   ksol= 0.32   Bsol= 67.11   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.35,-0.69,0.36,-0.00,0.00,0.00); trace/3= -0.56                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.179643                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1149   r_free= 0.1641   ksol= 0.32   Bsol= 67.11   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.35,-0.69,0.36,-0.00,0.00,0.00); trace/3= -0.56                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.179643                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1096 -  4.7973 0.99   1383  153 0.0999 0.1302      5.4003      5.5335|
|  2:  4.7973 -  3.8282 0.99   1318  150 0.0837 0.1053      5.4242      5.6156|
|  3:  3.8282 -  3.3503 0.99   1314  144 0.1045 0.1513      5.4739       5.869|
|  4:  3.3503 -  3.0467 0.99   1293  139 0.1229 0.1611      5.4746      5.6205|
|  5:  3.0467 -  2.8299 0.99   1282  143 0.1396 0.1841      5.3797      5.5966|
|  6:  2.8299 -  2.6640 0.99   1278  145 0.1271 0.2093      5.2684      5.5381|
|  7:  2.6640 -  2.5312 0.99   1282  144 0.1300 0.1713      5.2003      5.3877|
|  8:  2.5312 -  2.4215 0.98   1278  139 0.1210 0.1764      5.1249      5.3839|
|  9:  2.4215 -  2.3286 0.98   1248  140 0.1210 0.1925      5.0626      5.3495|
| 10:  2.3286 -  2.2485 0.99   1267  139 0.1184 0.1801      5.0368      5.2574|
| 11:  2.2485 -  2.1784 0.99   1264  143 0.1232 0.1873       4.995      5.2898|
| 12:  2.1784 -  2.1163 0.97   1245  134 0.1200 0.1775      4.9373       5.264|
| 13:  2.1163 -  2.0608 0.99   1280  143 0.1156 0.1790      4.8337      5.0905|
| 14:  2.0608 -  2.0106 0.72    898  103 0.1068 0.1912      4.7152      5.0255|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1096 -  4.7973  1383   153  0.94   9.67   0.96     0.93       7786.90|
|  2:  4.7973 -  3.8282  1318   150  0.95   7.93   1.00     0.98       8947.33|
|  3:  3.8282 -  3.3503  1314   144  0.94  10.95   1.02     1.02      10294.26|
|  4:  3.3503 -  3.0467  1293   139  0.92  13.92   1.00     0.98      10781.69|
|  5:  3.0467 -  2.8299  1282   143  0.89  16.83   1.00     0.97       9283.65|
|  6:  2.8299 -  2.6640  1278   145  0.89  16.99   0.98     0.96       7991.80|
|  7:  2.6640 -  2.5312  1282   144  0.90  16.39   0.99     0.96       6791.69|
|  8:  2.5312 -  2.4215  1278   139  0.90  15.83   0.99     0.95       5904.13|
|  9:  2.4215 -  2.3286  1248   140  0.90  16.33   0.99     0.95       5459.45|
| 10:  2.3286 -  2.2485  1267   139  0.89  16.88   0.98     0.93       5089.41|
| 11:  2.2485 -  2.1784  1264   143  0.89  17.07   0.98     0.94       4788.81|
| 12:  2.1784 -  2.1163  1245   134  0.90  16.60   1.00     0.99       4479.34|
| 13:  2.1163 -  2.0608  1280   143  0.90  16.39   0.98     0.96       3670.98|
| 14:  2.0608 -  2.0106   898   103  0.91  15.34   0.95     0.90       2821.08|
|alpha:            min =        0.90 max =            1.02 mean =         0.96|
|beta:             min =     2821.08 max =        10781.69 mean =      6836.11|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.93 mean =        14.72|
|phase err.(test): min =        0.00 max =           88.34 mean =        14.16|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.292)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.07  16.62    None  None   None       |
|    all(noH): 2823   0      0.00    106.07  16.62    None  None   None       |
|    Sol.    : 438    0      4.71    93.18   41.50    None  None   None       |
|    Mac.    : 2385   0      0.00    106.07  12.05    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 -  10.609: 1386   |   5:    53.035 -  63.641:   79        |
|      1:    10.609 -  21.216:  855   |   6:    63.641 -  74.247:   44        |
|      2:    21.216 -  31.822:  190   |   7:    74.247 -  84.854:   19        |
|      3:    31.822 -  42.428:  128   |   8:    84.854 -  95.460:    7        |
|      4:    42.428 -  53.035:  111   |   9:    95.460 - 106.066:    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)= 311         
Filter by distance & map next to the model:
   mapped sites are within: 0.459 - 4.892
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 306 from: 311
   mapped sites are within: 0.718 - 4.892

peak=    5.629 closest distance to " CB  GLN A 223 " =    1.403
peak=    5.539 closest distance to " O   HOH Z 113 " =    2.304
peak=    5.133 closest distance to " CG  PRO A  54 " =    1.367
peak=    5.006 closest distance to " CB  ARG A 190 " =    1.693
peak=    4.835 closest distance to " CB  GLN A 183 " =    1.291
peak=    4.831 closest distance to " CG  PRO A 213 " =    1.178
peak=    4.807 closest distance to " CG  PRO A 198 " =    1.263
peak=    4.716 closest distance to " CZ  PHE A 218 " =    1.108
peak=    4.705 closest distance to " CB  SER A  63 " =    1.208
peak=    4.584 closest distance to " CB  ARG A 275 " =    0.988
peak=    4.527 closest distance to " CA  TYR A  30 " =    0.965
peak=    4.525 closest distance to " O   HOH Z 232 " =    2.285
peak=    4.475 closest distance to " O   HOH Z 298 " =    1.925
peak=    4.466 closest distance to " C   PRO A 198 " =    1.523
peak=    4.417 closest distance to " CD  ARG A 269 " =    0.989
peak=    4.413 closest distance to " CB  PRO A  54 " =    0.940
peak=    4.367 closest distance to " O   HOH Z 234 " =    3.827
peak=    4.291 closest distance to " O   HOH Z 369 " =    2.392
peak=    4.277 closest distance to " CA  ARG A  36 " =    1.149
peak=    4.258 closest distance to " CB  GLU A 128 " =    1.105
peak=    4.258 closest distance to " CB  ARG A  79 " =    1.363
peak=    4.196 closest distance to " O   HOH Z 189 " =    2.726
peak=    4.168 closest distance to " CA  ARG A 195 " =    1.229
peak=    4.148 closest distance to " CB  TYR A 169 " =    0.810
peak=    4.130 closest distance to " CB  ASP A 140 " =    1.073
peak=    4.106 closest distance to " CB  LEU A 228 " =    1.086
peak=    4.086 closest distance to " CA  ALA A  51 " =    0.991
peak=    4.076 closest distance to " O   HOH Z 158 " =    3.148
peak=    4.073 closest distance to " O   HOH Z  15 " =    2.210
peak=    4.073 closest distance to " O   HOH Z 368 " =    2.215
peak=    4.054 closest distance to " OD1 ASN A  69 " =    2.517
peak=    4.037 closest distance to " CA  ALA A 160 " =    0.950
peak=    4.036 closest distance to " CB  VAL A 202 " =    1.563
peak=    4.035 closest distance to " O   HOH Z 142 " =    1.522
peak=    4.030 closest distance to " CD1 LEU A 300 " =    1.188
peak=    4.030 closest distance to " CB  TRP A 266 " =    1.043
peak=    4.018 closest distance to " CB  ASN A 148 " =    1.371
peak=    4.005 closest distance to " C   ILE A 106 " =    1.912
peak=    3.987 closest distance to " CG  PRO A 243 " =    1.062
peak=    3.985 closest distance to " CB  GLU A 277 " =    3.783
peak=    3.977 closest distance to " CG  ARG A  66 " =    2.506
peak=    3.973 closest distance to " CE  LYS A  76 " =    0.801
peak=    3.959 closest distance to " O   HOH Z 427 " =    3.137
peak=    3.956 closest distance to " NE2 GLN A  11 " =    0.986
peak=    3.952 closest distance to " O   HOH Z  43 " =    1.962
peak=    3.952 closest distance to " O   HOH Z  19 " =    1.905
peak=    3.945 closest distance to " CD1 LEU A  96 " =    0.773
peak=    3.938 closest distance to " CB  GLU A 152 " =    1.133
peak=    3.927 closest distance to " CZ3 TRP A 266 " =    1.120
peak=    3.924 closest distance to " O   HOH Z 133 " =    2.614
peak=    3.923 closest distance to " O   HOH Z 203 " =    1.782
peak=    3.922 closest distance to " O   HOH Z 423 " =    1.929
peak=    3.918 closest distance to " CB  ASP A 124 " =    0.718
peak=    3.914 closest distance to " O   HOH Z 287 " =    2.001
peak=    3.912 closest distance to " O   HOH Z 265 " =    2.132
peak=    3.907 closest distance to " O   HOH Z 403 " =    1.637
peak=    3.891 closest distance to " CZ  PHE A  38 " =    1.279
peak=    3.885 closest distance to " OG BSER A 164 " =    2.343
peak=    3.881 closest distance to " O   HOH Z  44 " =    2.209
peak=    3.879 closest distance to " O   HOH Z 303 " =    2.179
peak=    3.877 closest distance to " O   HOH Z 126 " =    2.020
peak=    3.865 closest distance to " CG2 VAL A 257 " =    0.851
peak=    3.860 closest distance to " O   HOH Z 214 " =    2.230
peak=    3.856 closest distance to " CB  VAL A 265 " =    1.220
peak=    3.841 closest distance to " ND2 ASN A 187 " =    1.444
peak=    3.835 closest distance to " O   HOH Z  80 " =    1.759
peak=    3.834 closest distance to " NZ  LYS A 117 " =    3.160
peak=    3.830 closest distance to " CD2 LEU A 297 " =    0.933
peak=    3.818 closest distance to " O   HOH Z 412 " =    3.768
peak=    3.813 closest distance to " CD  LYS A 166 " =    1.284
peak=    3.812 closest distance to " NH1AARG A 145 " =    1.319
peak=    3.805 closest distance to " CA  SER A  87 " =    1.114
peak=    3.801 closest distance to " CA  MET A 105 " =    1.069
peak=    3.795 closest distance to " O   SER A  87 " =    2.255
peak=    3.788 closest distance to " CG1 ILE A  33 " =    1.217
peak=    3.784 closest distance to " O   HOH Z 403 " =    1.469
peak=    3.782 closest distance to " O   HOH Z 346 " =    1.582
peak=    3.781 closest distance to " CD2 TRP A 179 " =    1.331
peak=    3.780 closest distance to " O   HOH Z  78 " =    1.624
peak=    3.780 closest distance to " O   HOH Z  40 " =    1.863
peak=    3.779 closest distance to " NH2 ARG A 156 " =    1.193
peak=    3.757 closest distance to " O   HOH Z 402 " =    1.433
peak=    3.747 closest distance to " O   HOH Z  21 " =    1.875
peak=    3.742 closest distance to " CD  ARG A 159 " =    0.805
peak=    3.738 closest distance to " O   HOH Z 316 " =    3.159
peak=    3.733 closest distance to " O   HOH Z 359 " =    1.546
peak=    3.720 closest distance to " CA  ALA A 295 " =    1.146
peak=    3.711 closest distance to " O   HOH Z 261 " =    1.694
peak=    3.711 closest distance to " NE2 GLN A  77 " =    3.381
peak=    3.711 closest distance to " O   THR A 251 " =    1.170
peak=    3.704 closest distance to " O   HOH Z 368 " =    3.655
peak=    3.694 closest distance to " O   HOH Z  97 " =    1.997
peak=    3.693 closest distance to " O   HOH Z 210 " =    1.046
peak=    3.687 closest distance to " O   HOH Z 180 " =    2.176
peak=    3.681 closest distance to " O   HOH Z 280 " =    2.932
peak=    3.671 closest distance to " CA  PRO A  54 " =    1.379
peak=    3.667 closest distance to " CB  ASN A  39 " =    0.879
peak=    3.664 closest distance to " CB  MET A  40 " =    0.883
peak=    3.649 closest distance to " O   ASN A  74 " =    1.596
peak=    3.639 closest distance to " O   HOH Z 353 " =    2.719
peak=    3.638 closest distance to " O   HOH Z  59 " =    2.364
peak=    3.634 closest distance to " O   HOH Z 271 " =    2.680
peak=    3.622 closest distance to " ND2 ASN A 249 " =    0.887
peak=    3.622 closest distance to " CG1 VAL A 153 " =    1.030
peak=    3.621 closest distance to " O   HOH Z 406 " =    1.598
peak=    3.619 closest distance to " CA  VAL A 125 " =    1.283
peak=    3.615 closest distance to " CG2 ILE A 120 " =    1.027
peak=    3.614 closest distance to " ND2 ASN A 249 " =    1.941
peak=    3.610 closest distance to " O   HOH Z 383 " =    2.288
peak=    3.610 closest distance to " CG  GLU A  37 " =    0.864
peak=    3.606 closest distance to " CA  ASN A 176 " =    1.269
peak=    3.602 closest distance to " O   HOH Z 134 " =    1.308
peak=    3.599 closest distance to " O   TYR A 116 " =    1.346
peak=    3.596 closest distance to " CB  LEU A  83 " =    0.829
peak=    3.584 closest distance to " O   HOH Z 294 " =    1.548
peak=    3.584 closest distance to " CB  GLU A  46 " =    0.981
peak=    3.565 closest distance to " CA  ASN A 215 " =    1.084
peak=    3.563 closest distance to " O   HOH Z 193 " =    1.861
peak=    3.560 closest distance to " CG2BVAL A  41 " =    0.864
peak=    3.554 closest distance to " O   HOH Z  63 " =    1.914
peak=    3.551 closest distance to " O   HOH Z 325 " =    2.333
peak=    3.545 closest distance to " CG  MET A 185 " =    1.214
peak=    3.542 closest distance to " CA  ALA A  21 " =    1.276
peak=    3.539 closest distance to " O   ALA A 165 " =    1.463
peak=    3.537 closest distance to " NZ  LYS A  48 " =    1.277
peak=    3.537 closest distance to " CB  GLN A  89 " =    1.264
peak=    3.536 closest distance to " CB  TYR A 116 " =    0.809
peak=    3.535 closest distance to " O   THR A 220 " =    1.171
peak=    3.534 closest distance to " O   HOH Z  20 " =    1.567
peak=    3.522 closest distance to " CB  MET A  47 " =    0.920
peak=    3.501 closest distance to " CG  LEU A 167 " =    1.188
peak=    3.496 closest distance to " CA  GLU A 152 " =    0.885
peak=    3.491 closest distance to " CB  SER A 141 " =    1.027
peak=    3.491 closest distance to " O   HOH Z 357 " =    2.118
peak=    3.490 closest distance to " O   HOH Z 361 " =    2.586
peak=    3.486 closest distance to " O   HOH Z 285 " =    2.563
peak=    3.478 closest distance to " O   HOH Z  48 " =    1.797
peak=    3.477 closest distance to " O   HOH Z 279 " =    2.222
peak=    3.474 closest distance to " O   HOH Z   1 " =    2.396
peak=    3.473 closest distance to " CB  ASN A 142 " =    1.180
peak=    3.468 closest distance to " O   HOH Z  66 " =    2.120
peak=    3.468 closest distance to " N   CYS A 260 " =    0.808
peak=    3.467 closest distance to " O   HOH Z 245 " =    1.290
peak=    3.466 closest distance to " CG  ARG A 138 " =    1.213
peak=    3.463 closest distance to " CD BLYS A 290 " =    0.933
peak=    3.462 closest distance to " OD2 ASP A 298 " =    3.924
peak=    3.460 closest distance to " O  BHOH Z 338 " =    2.283
peak=    3.458 closest distance to " NH2BARG A 145 " =    2.247
peak=    3.454 closest distance to " CA  THR A 221 " =    0.992
peak=    3.452 closest distance to " CB  SER A  62 " =    0.811
peak=    3.451 closest distance to " O   HOH Z 250 " =    1.388
peak=    3.448 closest distance to " O   HOH Z 371 " =    3.106
peak=    3.448 closest distance to " CD  GLU A 152 " =    0.757
peak=    3.448 closest distance to " OG BSER A 134 " =    2.822
peak=    3.443 closest distance to " O   HOH Z 391 " =    2.927
peak=    3.443 closest distance to " CB  ALA A 248 " =    1.298
peak=    3.443 closest distance to " CA  ASP A 124 " =    0.724
peak=    3.440 closest distance to " O   HOH Z 421 " =    1.739
peak=    3.437 closest distance to " CG2 THR A 221 " =    1.203
peak=    3.434 closest distance to " O   HOH Z 291 " =    1.482
peak=    3.421 closest distance to " N   ASN A  39 " =    1.315
peak=    3.409 closest distance to " N   ASN A 127 " =    1.278
peak=    3.408 closest distance to " O   HOH Z  61 " =    1.623
peak=    3.406 closest distance to " CE1 TYR A 186 " =    1.345
peak=    3.406 closest distance to " O   HOH Z 126 " =    1.528
peak=    3.406 closest distance to " O   HOH Z 327 " =    1.649
peak=    3.401 closest distance to " O   HOH Z 128 " =    2.167
peak=    3.400 closest distance to " O   HOH Z 147 " =    1.839
peak=    3.400 closest distance to " O   HOH Z 197 " =    2.794
peak=    3.398 closest distance to " CB  ASN A 215 " =    1.159
peak=    3.394 closest distance to " CB  TRP A 179 " =    1.416
peak=    3.393 closest distance to " N   GLY A  98 " =    1.164
peak=    3.389 closest distance to " CG1BVAL A  72 " =    1.884
peak=    3.388 closest distance to " O   HOH Z 148 " =    3.381
peak=    3.388 closest distance to " O   HOH Z 132 " =    2.712
peak=    3.380 closest distance to " CA  ALA A 233 " =    1.601
peak=    3.380 closest distance to " CB  SER A   3 " =    1.408
peak=    3.373 closest distance to " O   HOH Z 258 " =    2.031
peak=    3.369 closest distance to " O   ASP A 191 " =    1.534
peak=    3.367 closest distance to " O   HOH Z 248 " =    1.691
peak=    3.366 closest distance to " CG  GLN A  58 " =    2.679
peak=    3.366 closest distance to " O   THR A 182 " =    1.395
peak=    3.358 closest distance to " O   HOH Z 426 " =    1.611
peak=    3.354 closest distance to " O   HOH Z  90 " =    2.363
peak=    3.354 closest distance to " NE2 HIS A 207 " =    1.117
peak=    3.352 closest distance to " OE1 GLN A  11 " =    2.014
peak=    3.350 closest distance to " O   HOH Z 299 " =    4.489
peak=    3.346 closest distance to " O   HOH Z 313 " =    1.902
peak=    3.346 closest distance to " CB  THR A  31 " =    1.761
peak=    3.343 closest distance to " O   HOH Z 285 " =    1.743
peak=    3.342 closest distance to " CB  GLN A  88 " =    1.208
peak=    3.339 closest distance to " O   HOH Z 422 " =    2.669
peak=    3.336 closest distance to " O   HOH Z 185 " =    1.766
peak=    3.336 closest distance to " O   ASP A 124 " =    1.237
peak=    3.332 closest distance to " CA  ASP A 191 " =    0.928
peak=    3.332 closest distance to " CA  ALA A 100 " =    1.017
peak=    3.327 closest distance to " N   ILE A  33 " =    0.998
peak=    3.327 closest distance to " O   HOH Z 250 " =    1.420
peak=    3.326 closest distance to " CA  ASN A 217 " =    1.225
peak=    3.325 closest distance to " CG2 ILE A  20 " =    1.213
peak=    3.321 closest distance to " CG2 VAL A 197 " =    1.142
peak=    3.318 closest distance to " CD  ARG A  66 " =    2.305
peak=    3.317 closest distance to " CB  PRO A  90 " =    1.147
peak=    3.311 closest distance to " O   HOH Z 393 " =    3.185
peak=    3.311 closest distance to " O   HOH Z  68 " =    1.909
peak=    3.307 closest distance to " CB  ALA A 291 " =    1.186
peak=    3.303 closest distance to " ND1 HIS A  81 " =    1.641
peak=    3.301 closest distance to " O   HOH Z  44 " =    1.710
peak=    3.299 closest distance to " CD1 ILE A 199 " =    1.086
peak=    3.295 closest distance to " CB  ILE A 120 " =    1.294
peak=    3.294 closest distance to " O   HOH Z 305 " =    3.794
peak=    3.293 closest distance to " O   HOH Z 193 " =    2.214
peak=    3.291 closest distance to " O   HOH Z 295 " =    1.506
peak=    3.290 closest distance to " O   HOH Z  78 " =    1.889
peak=    3.288 closest distance to " O   HOH Z 411 " =    1.739
peak=    3.284 closest distance to " CA  MET A 188 " =    0.985
peak=    3.284 closest distance to " O   HOH Z 272 " =    1.890
peak=    3.279 closest distance to " CB  TYR A 247 " =    0.949
peak=    3.279 closest distance to " CA  ALA A 154 " =    1.019
peak=    3.277 closest distance to " CA  ASP A 162 " =    1.116
peak=    3.277 closest distance to " CA  LYS A 181 " =    1.066
peak=    3.276 closest distance to " O   HOH Z  49 " =    0.870
peak=    3.275 closest distance to " CB  ALA A  43 " =    0.845
peak=    3.273 closest distance to " CA  THR A 264 " =    0.899
peak=    3.270 closest distance to " O   HOH Z  10 " =    1.754
peak=    3.270 closest distance to " O   HOH Z 183 " =    1.487
peak=    3.269 closest distance to " O   HOH Z  44 " =    2.507
peak=    3.269 closest distance to " O   HOH Z 166 " =    3.793
peak=    3.265 closest distance to " CB  ALA A 114 " =    0.728
peak=    3.265 closest distance to " CG2 THR A  29 " =    1.323
peak=    3.262 closest distance to " CB  ASN A 187 " =    1.373
peak=    3.258 closest distance to " O   HOH Z 261 " =    1.770
peak=    3.256 closest distance to " O   ALA A 158 " =    1.201
peak=    3.255 closest distance to " O   HOH Z 227 " =    2.051
peak=    3.254 closest distance to " OG  SER A  22 " =    2.810
peak=    3.246 closest distance to " CB  SER A  28 " =    1.077
peak=    3.242 closest distance to " NE2 HIS A 115 " =    0.994
peak=    3.242 closest distance to " CA  GLY A 241 " =    0.831
peak=    3.241 closest distance to " CA  GLU A  46 " =    0.794
peak=    3.233 closest distance to " CG  GLN A  11 " =    1.493
peak=    3.230 closest distance to " CA  ALA A 158 " =    1.248
peak=    3.229 closest distance to " CA  ALA A 291 " =    0.757
peak=    3.226 closest distance to " CD  GLU A 236 " =    1.044
peak=    3.224 closest distance to " CA  ASN A 127 " =    1.239
peak=    3.219 closest distance to " C   TYR A 214 " =    1.556
peak=    3.214 closest distance to " O   HOH Z 336 " =    1.790
peak=    3.214 closest distance to " CA  ALA A 248 " =    1.176
peak=    3.212 closest distance to " CA  LEU A  83 " =    1.317
peak=    3.205 closest distance to " CG1 ILE A  49 " =    1.634
peak=    3.203 closest distance to " CB  ALA A 104 " =    0.779
peak=    3.202 closest distance to " CA  THR A 221 " =    1.382
peak=    3.202 closest distance to " O   HOH Z 128 " =    2.430
peak=    3.200 closest distance to " N   ARG A 156 " =    1.506
peak=    3.199 closest distance to " O   HOH Z 102 " =    1.220
peak=    3.197 closest distance to " CB  PRO A 243 " =    1.545
peak=    3.196 closest distance to " CD1 ILE A 106 " =    0.808
peak=    3.195 closest distance to " CB  MET A 105 " =    0.821
peak=    3.194 closest distance to " NH2AARG A 275 " =    3.608
peak=    3.193 closest distance to " CD  PRO A 213 " =    1.337
peak=    3.191 closest distance to " O   HOH Z 380 " =    2.005
peak=    3.190 closest distance to " O   HOH Z 163 " =    1.501
peak=    3.187 closest distance to " CB  SER A 212 " =    1.111
peak=    3.186 closest distance to " CZ  PHE A 192 " =    0.958
peak=    3.183 closest distance to " CG2 ILE A 234 " =    0.795
peak=    3.182 closest distance to " CA  ILE A 106 " =    0.836
peak=    3.180 closest distance to " O   HOH Z 365 " =    2.869
peak=    3.175 closest distance to " OG1 THR A 294 " =    2.461
peak=    3.170 closest distance to " CG1 ILE A 151 " =    1.014
peak=    3.170 closest distance to " CB  ALA A  34 " =    0.906
peak=    3.164 closest distance to " CB  ASP A 298 " =    1.250
peak=    3.160 closest distance to " N   VAL A 126 " =    1.503
peak=    3.157 closest distance to " CD1AILE A 234 " =    0.868
peak=    3.155 closest distance to " CB  ALA A   9 " =    1.598
peak=    3.153 closest distance to " CG2 VAL A 126 " =    0.786
peak=    3.149 closest distance to " O   ALA A 242 " =    1.042
peak=    3.148 closest distance to " CB  GLN A 103 " =    0.874
peak=    3.141 closest distance to " CB  GLU A  37 " =    0.780
peak=    3.138 closest distance to " O   HOH Z 298 " =    2.495
peak=    3.136 closest distance to " O   HOH Z  88 " =    3.515
peak=    3.132 closest distance to " CA  ALA A  84 " =    1.245
peak=    3.129 closest distance to " CA  ARG A 156 " =    1.013
peak=    3.125 closest distance to " CB  PHE A 204 " =    0.762
peak=    3.124 closest distance to " CB  ARG A 138 " =    0.994
peak=    3.118 closest distance to " O   GLU A   2 " =    1.615
peak=    3.112 closest distance to " O   HOH Z 329 " =    4.105
peak=    3.111 closest distance to " CG ALYS A 290 " =    1.101
peak=    3.110 closest distance to " O   HOH Z 213 " =    1.764
peak=    3.105 closest distance to " CG2 ILE A  20 " =    1.422
peak=    3.104 closest distance to " CB  PHE A 204 " =    0.888
peak=    3.100 closest distance to " O   HOH Z 141 " =    1.658
peak=    3.098 closest distance to " O   HOH Z 383 " =    1.683
peak=    3.096 closest distance to " C   GLY A  80 " =    1.027
peak=    3.095 closest distance to " CB  ALA A 227 " =    1.057
peak=    3.093 closest distance to " CB  MET A 113 " =    1.888
peak=    3.093 closest distance to " CH2 TRP A  70 " =    0.872
peak=    3.090 closest distance to " O   TRP A 274 " =    1.882
peak=    3.089 closest distance to " O   HOH Z 425 " =    1.261
peak=    3.086 closest distance to " O   HOH Z 171 " =    3.960
peak=    3.084 closest distance to " CG2 ILE A 151 " =    0.922
peak=    3.076 closest distance to " CE1 PHE A 218 " =    1.229
peak=    3.071 closest distance to " O   THR A 251 " =    1.746
peak=    3.063 closest distance to " CB  ALA A   1 " =    4.892
peak=    3.061 closest distance to " CB  SER A 216 " =    0.897
peak=    3.048 closest distance to " O   HOH Z 173 " =    2.140
peak=    3.045 closest distance to " O   HOH Z 353 " =    2.615
peak=    3.036 closest distance to " O   HOH Z 417 " =    2.136

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 204         
Filter by distance & map next to the model:
   mapped sites are within: 0.822 - 5.767
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 204 from: 204
   mapped sites are within: 0.822 - 5.767

peak=   -4.891 closest distance to " CD  GLN A  58 " =    0.967
peak=   -4.549 closest distance to " CD  ARG A 156 " =    2.136
peak=   -4.530 closest distance to " O   HOH Z 266 " =    5.380
peak=   -4.444 closest distance to " O   HOH Z 210 " =    0.869
peak=   -4.352 closest distance to " CG1 VAL A 250 " =    2.664
peak=   -4.258 closest distance to " CD  ARG A  14 " =    3.382
peak=   -4.237 closest distance to " C   HIS A 108 " =    1.089
peak=   -4.217 closest distance to " O   HOH Z  10 " =    1.578
peak=   -4.191 closest distance to " O   HOH Z 231 " =    2.348
peak=   -4.161 closest distance to " O   HOH Z  73 " =    2.339
peak=   -4.159 closest distance to " CB  PRO A 243 " =    2.721
peak=   -4.124 closest distance to " CD2 TYR A 293 " =    1.928
peak=   -4.112 closest distance to " CE2 PHE A  61 " =    2.612
peak=   -4.107 closest distance to " O   VAL A  67 " =    2.589
peak=   -4.089 closest distance to " CA  ASP A 298 " =    1.080
peak=   -4.062 closest distance to " CG1 VAL A 112 " =    2.605
peak=   -4.029 closest distance to " CE2 TYR A  30 " =    2.681
peak=   -4.002 closest distance to " OXT GLY A 302 " =    3.021
peak=   -3.932 closest distance to " O   HOH Z 196 " =    2.189
peak=   -3.930 closest distance to " CD1 LEU A 101 " =    2.461
peak=   -3.902 closest distance to " O   HOH Z 394 " =    1.527
peak=   -3.900 closest distance to " CB  ALA A 161 " =    2.644
peak=   -3.894 closest distance to " CD1 PHE A  59 " =    1.963
peak=   -3.879 closest distance to " CB  ASP A 132 " =    2.390
peak=   -3.867 closest distance to " N   ALA A  43 " =    2.683
peak=   -3.836 closest distance to " OG  SER A  97 " =    2.257
peak=   -3.828 closest distance to " CZ3 TRP A 179 " =    1.190
peak=   -3.824 closest distance to " OG BSER A 134 " =    1.388
peak=   -3.819 closest distance to " OD1 ASN A 148 " =    1.444
peak=   -3.806 closest distance to " O   HOH Z 377 " =    1.946
peak=   -3.806 closest distance to " O   SER A 210 " =    1.919
peak=   -3.802 closest distance to " CA  VAL A  67 " =    3.011
peak=   -3.797 closest distance to " O   HOH Z 292 " =    4.695
peak=   -3.780 closest distance to " CE3 TRP A 150 " =    2.232
peak=   -3.762 closest distance to " CD1 ILE A 151 " =    2.436
peak=   -3.754 closest distance to " O   HOH Z 166 " =    1.755
peak=   -3.727 closest distance to " C   SER A 206 " =    1.510
peak=   -3.726 closest distance to " O   HOH Z 198 " =    2.211
peak=   -3.722 closest distance to " CB  PHE A 192 " =    1.996
peak=   -3.716 closest distance to " CD  GLN A 223 " =    1.369
peak=   -3.713 closest distance to " CG  ARG A 269 " =    2.484
peak=   -3.707 closest distance to " OE1 GLN A 223 " =    1.917
peak=   -3.704 closest distance to " O   PRO A 198 " =    1.298
peak=   -3.683 closest distance to " O   HOH Z 185 " =    2.283
peak=   -3.679 closest distance to " CG2 ILE A 263 " =    2.358
peak=   -3.674 closest distance to " ND2 ASN A  45 " =    1.944
peak=   -3.673 closest distance to " CA  GLY A 241 " =    3.241
peak=   -3.660 closest distance to " O   HOH Z 372 " =    2.430
peak=   -3.652 closest distance to " CG1 VAL A 112 " =    2.868
peak=   -3.650 closest distance to " O   HOH Z 348 " =    2.269
peak=   -3.649 closest distance to " O   HOH Z 353 " =    2.304
peak=   -3.628 closest distance to " CG2 ILE A  49 " =    2.795
peak=   -3.625 closest distance to " CG  GLU A 277 " =    1.170
peak=   -3.616 closest distance to " CB  ASN A  39 " =    2.364
peak=   -3.615 closest distance to " NH2 ARG A  79 " =    1.521
peak=   -3.611 closest distance to " CB  ALA A 291 " =    2.466
peak=   -3.601 closest distance to " NE2 GLN A 103 " =    1.828
peak=   -3.597 closest distance to " ND2 ASN A 249 " =    2.493
peak=   -3.594 closest distance to " CA  GLY A 133 " =    2.369
peak=   -3.582 closest distance to " NE2 GLN A  88 " =    1.906
peak=   -3.579 closest distance to " O   ALA A  34 " =    2.472
peak=   -3.576 closest distance to " O   ASP A  27 " =    2.095
peak=   -3.574 closest distance to " CD  ARG A 139 " =    1.651
peak=   -3.567 closest distance to " O   HOH Z   6 " =    2.260
peak=   -3.555 closest distance to " CA  GLY A 241 " =    2.346
peak=   -3.535 closest distance to " O   HOH Z 114 " =    3.241
peak=   -3.533 closest distance to " O   GLY A  17 " =    1.209
peak=   -3.529 closest distance to " O   HOH Z  52 " =    1.580
peak=   -3.529 closest distance to " CG  PRO A 243 " =    1.708
peak=   -3.529 closest distance to " NE2 GLN A 194 " =    1.959
peak=   -3.529 closest distance to " CD  ARG A  79 " =    1.182
peak=   -3.529 closest distance to " OD1 ASP A 191 " =    1.479
peak=   -3.529 closest distance to " CD  GLU A 236 " =    1.127
peak=   -3.525 closest distance to " O   PHE A 218 " =    1.530
peak=   -3.521 closest distance to " O   HOH Z 166 " =    1.800
peak=   -3.514 closest distance to " CB  ALA A  10 " =    2.188
peak=   -3.509 closest distance to " O   PRO A 163 " =    2.100
peak=   -3.503 closest distance to " O   HOH Z 106 " =    1.929
peak=   -3.502 closest distance to " ND2 ASN A 187 " =    1.649
peak=   -3.502 closest distance to " O   HOH Z 128 " =    2.684
peak=   -3.498 closest distance to " CG  GLN A  11 " =    1.732
peak=   -3.497 closest distance to " CB  PHE A  16 " =    2.535
peak=   -3.489 closest distance to " O   HOH Z 216 " =    1.737
peak=   -3.488 closest distance to " CG1 VAL A 112 " =    2.885
peak=   -3.483 closest distance to " NE  ARG A  66 " =    4.286
peak=   -3.480 closest distance to " CA  GLY A 203 " =    2.436
peak=   -3.479 closest distance to " O   HOH Z  37 " =    1.865
peak=   -3.470 closest distance to " O   HOH Z 396 " =    1.855
peak=   -3.465 closest distance to " CE  MET A 105 " =    2.361
peak=   -3.464 closest distance to " ND2 ASN A  45 " =    1.125
peak=   -3.463 closest distance to " CG2 VAL A 189 " =    2.221
peak=   -3.460 closest distance to " O   HOH Z 393 " =    1.364
peak=   -3.457 closest distance to " OD2 ASP A 171 " =    1.849
peak=   -3.449 closest distance to " CG  GLU A  53 " =    1.467
peak=   -3.449 closest distance to " OG BSER A 210 " =    2.215
peak=   -3.448 closest distance to " O   HOH Z   6 " =    1.411
peak=   -3.447 closest distance to " O   HOH Z 111 " =    1.587
peak=   -3.445 closest distance to " CB  ALA A  43 " =    2.738
peak=   -3.437 closest distance to " O   SER A 276 " =    1.784
peak=   -3.436 closest distance to " O   HOH Z 102 " =    1.500
peak=   -3.434 closest distance to " CG1 VAL A 125 " =    1.977
peak=   -3.432 closest distance to " O   HOH Z 177 " =    1.817
peak=   -3.428 closest distance to " CD  LYS A 289 " =    2.415
peak=   -3.421 closest distance to " ND2BASN A 224 " =    1.824
peak=   -3.419 closest distance to " O   HOH Z  13 " =    1.796
peak=   -3.417 closest distance to " O   HOH Z  71 " =    2.110
peak=   -3.417 closest distance to " O   HOH Z 243 " =    2.202
peak=   -3.410 closest distance to " O   HOH Z 150 " =    1.198
peak=   -3.410 closest distance to " OG  SER A  62 " =    1.809
peak=   -3.407 closest distance to " N   ALA A 226 " =    2.073
peak=   -3.406 closest distance to " CG  ARG A  66 " =    2.485
peak=   -3.395 closest distance to " CD2 LEU A 237 " =    2.866
peak=   -3.394 closest distance to " CD1 LEU A   5 " =    2.469
peak=   -3.393 closest distance to " O   HOH Z  44 " =    2.213
peak=   -3.392 closest distance to " O   VAL A 189 " =    2.624
peak=   -3.388 closest distance to " CB  TRP A  85 " =    2.435
peak=   -3.387 closest distance to " O   HOH Z 421 " =    3.751
peak=   -3.382 closest distance to " O   HOH Z  38 " =    1.436
peak=   -3.374 closest distance to " C   ASN A 187 " =    1.959
peak=   -3.365 closest distance to " O   SER A 135 " =    1.462
peak=   -3.363 closest distance to " CE BMET A  47 " =    1.879
peak=   -3.359 closest distance to " C   ASN A 285 " =    2.386
peak=   -3.357 closest distance to " O   HOH Z 290 " =    1.297
peak=   -3.343 closest distance to " O   HOH Z 264 " =    1.819
peak=   -3.342 closest distance to " O   HOH Z 350 " =    2.105
peak=   -3.340 closest distance to " O   HOH Z 171 " =    2.173
peak=   -3.336 closest distance to " O   HOH Z 211 " =    1.563
peak=   -3.335 closest distance to " O   ALA A  10 " =    1.696
peak=   -3.327 closest distance to " SG ACYS A 201 " =    1.173
peak=   -3.326 closest distance to " N   THR A  52 " =    1.641
peak=   -3.325 closest distance to " O   HOH Z 275 " =    1.554
peak=   -3.324 closest distance to " O   HOH Z 265 " =    2.410
peak=   -3.323 closest distance to " O   HOH Z 351 " =    1.535
peak=   -3.319 closest distance to " NH2 ARG A 159 " =    2.318
peak=   -3.316 closest distance to " ND2 ASN A  69 " =    1.728
peak=   -3.315 closest distance to " NH2 ARG A  66 " =    2.127
peak=   -3.312 closest distance to " O   HOH Z 149 " =    2.196
peak=   -3.309 closest distance to " CG  HIS A  86 " =    1.114
peak=   -3.304 closest distance to " CB  ALA A   9 " =    2.584
peak=   -3.292 closest distance to " OE1 GLN A  88 " =    1.126
peak=   -3.283 closest distance to " OD1 ASP A 171 " =    1.527
peak=   -3.273 closest distance to " C   LEU A 143 " =    1.152
peak=   -3.270 closest distance to " CG  MET A 105 " =    0.982
peak=   -3.269 closest distance to " NH2AARG A 275 " =    5.336
peak=   -3.265 closest distance to " O   TYR A 186 " =    1.861
peak=   -3.261 closest distance to " CB  ALA A 248 " =    2.352
peak=   -3.260 closest distance to " CG1 VAL A  78 " =    2.719
peak=   -3.254 closest distance to " CD2 PHE A  61 " =    2.065
peak=   -3.251 closest distance to " O   HOH Z 253 " =    4.185
peak=   -3.243 closest distance to " O   HOH Z 234 " =    4.441
peak=   -3.240 closest distance to " O   HOH Z 311 " =    3.809
peak=   -3.233 closest distance to " O   HOH Z 326 " =    5.050
peak=   -3.231 closest distance to " O   HOH Z 357 " =    2.094
peak=   -3.225 closest distance to " O   HOH Z 418 " =    1.402
peak=   -3.220 closest distance to " C   GLY A 262 " =    2.061
peak=   -3.219 closest distance to " N   SER A 276 " =    1.410
peak=   -3.216 closest distance to " CZ  PHE A  59 " =    1.883
peak=   -3.215 closest distance to " O   HOH Z 256 " =    2.385
peak=   -3.213 closest distance to " CB  ALA A 248 " =    2.145
peak=   -3.213 closest distance to " CG1AVAL A  41 " =    2.732
peak=   -3.213 closest distance to " O   HOH Z 165 " =    1.917
peak=   -3.211 closest distance to " O   HOH Z  90 " =    1.840
peak=   -3.206 closest distance to " O   HOH Z 389 " =    2.000
peak=   -3.202 closest distance to " CE3 TRP A 274 " =    2.520
peak=   -3.196 closest distance to " O   HOH Z  60 " =    2.185
peak=   -3.194 closest distance to " ND2 ASN A  60 " =    4.044
peak=   -3.193 closest distance to " CZ  TYR A 169 " =    1.826
peak=   -3.192 closest distance to " O   HOH Z 251 " =    5.214
peak=   -3.189 closest distance to " O   HOH Z 426 " =    1.660
peak=   -3.189 closest distance to " NH2 ARG A  66 " =    3.926
peak=   -3.188 closest distance to " O   HOH Z 191 " =    5.767
peak=   -3.185 closest distance to " O   ALA A   1 " =    1.970
peak=   -3.184 closest distance to " CE3 TRP A  70 " =    1.888
peak=   -3.177 closest distance to " CD2 PHE A 225 " =    1.209
peak=   -3.174 closest distance to " OH  TYR A 247 " =    1.845
peak=   -3.169 closest distance to " CG  TRP A 266 " =    1.901
peak=   -3.165 closest distance to " N   TYR A  68 " =    3.088
peak=   -3.160 closest distance to " OD1 ASN A 187 " =    1.643
peak=   -3.159 closest distance to " O   HOH Z  51 " =    1.811
peak=   -3.154 closest distance to " CD  PRO A 213 " =    2.186
peak=   -3.146 closest distance to " O   HOH Z 298 " =    2.652
peak=   -3.139 closest distance to " CB  PRO A 163 " =    2.499
peak=   -3.138 closest distance to " CB  TYR A  15 " =    2.288
peak=   -3.135 closest distance to " O   HOH Z 351 " =    1.543
peak=   -3.135 closest distance to " OG1 THR A 157 " =    2.924
peak=   -3.132 closest distance to " CE  MET A  93 " =    1.863
peak=   -3.126 closest distance to " O   HOH Z 407 " =    3.354
peak=   -3.122 closest distance to " OG BSER A 134 " =    2.018
peak=   -3.121 closest distance to " CG  ASP A 231 " =    0.822
peak=   -3.110 closest distance to " CA  GLY A 241 " =    2.875
peak=   -3.109 closest distance to " CA  SER A  62 " =    2.506
peak=   -3.103 closest distance to " O   HOH Z 322 " =    1.430
peak=   -3.094 closest distance to " CD2 TYR A 247 " =    2.338
peak=   -3.087 closest distance to " CB  ASP A 286 " =    1.847
peak=   -3.086 closest distance to " CG2BVAL A  41 " =    1.814
peak=   -3.083 closest distance to " O   HOH Z 251 " =    1.723
peak=   -3.064 closest distance to " O   SER A  95 " =    1.832
peak=   -3.064 closest distance to " N   ILE A 120 " =    1.105
peak=   -3.062 closest distance to " CD1 TRP A  70 " =    1.120
peak=   -3.050 closest distance to " O   HOH Z 259 " =    2.122
peak=   -3.028 closest distance to " CG  PRO A 163 " =    2.321
peak=   -3.027 closest distance to " C   ARG A  79 " =    2.630
peak=   -3.026 closest distance to " OD1 ASN A 301 " =    2.016
peak=   -3.026 closest distance to " CH2 TRP A 150 " =    1.132

================= 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    :  0.3956 0.3850   6.185934e+00   6.159350e+00
   1_bss:  0.3845 0.3749   6.170391e+00   6.141917e+00
   1_xyz:  0.2343 0.2570   5.752182e+00   5.832704e+00
   1_adp:  0.2131 0.2634   5.694290e+00   5.852388e+00
   1_occ:  0.2128 0.2639   5.694085e+00   5.853109e+00
   2_bss:  0.2105 0.2611   5.687765e+00   5.846940e+00
   2_xyz:  0.1617 0.1993   5.441756e+00   5.621444e+00
   2_adp:  0.1529 0.1897   5.393897e+00   5.574062e+00
   2_occ:  0.1527 0.1897   5.393050e+00   5.573600e+00
   3_bss:  0.1527 0.1892   5.391159e+00   5.570731e+00
   3_xyz:  0.1227 0.1671   5.218944e+00   5.442010e+00
   3_adp:  0.1180 0.1641   5.189440e+00   5.422800e+00
   3_occ:  0.1179 0.1641   5.189220e+00   5.422633e+00
   4_bss:  0.1181 0.1636   5.188547e+00   5.420152e+00
   4_xyz:  0.1136 0.1620   5.164019e+00   5.408442e+00
   4_adp:  0.1124 0.1620   5.160733e+00   5.411195e+00
   4_occ:  0.1123 0.1621   5.160777e+00   5.411560e+00
   5_bss:  0.1123 0.1620   5.160579e+00   5.411497e+00
   5_xyz:  0.1152 0.1635   5.179209e+00   5.422664e+00
   5_adp:  0.1151 0.1643   5.179568e+00   5.425988e+00
   5_occ:  0.1151 0.1643   5.179548e+00   5.426152e+00
   5_bss:  0.1149 0.1641   5.179643e+00   5.426243e+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:  0.303  56.077  -3.086   2.722   1.979   0.000   0.000   0.000
   1_xyz:  0.303  56.077  -3.086   2.722   1.979   0.000   0.000   0.000
   1_adp:  0.303  56.077  -3.086   2.722   1.979   0.000   0.000   0.000
   1_occ:  0.303  56.077  -3.086   2.722   1.979   0.000   0.000   0.000
   2_bss:  0.332  80.762  -2.527   0.008   0.040   0.000   0.000   0.000
   2_xyz:  0.332  80.762  -2.527   0.008   0.040   0.000   0.000   0.000
   2_adp:  0.332  80.762  -2.527   0.008   0.040   0.000   0.000   0.000
   2_occ:  0.332  80.762  -2.527   0.008   0.040   0.000   0.000   0.000
   3_bss:  0.334  76.302  -2.180  -0.724  -0.049  -0.000  -0.000  -0.000
   3_xyz:  0.334  76.302  -2.180  -0.724  -0.049  -0.000  -0.000  -0.000
   3_adp:  0.334  76.302  -2.180  -0.724  -0.049  -0.000  -0.000  -0.000
   3_occ:  0.334  76.302  -2.180  -0.724  -0.049  -0.000  -0.000  -0.000
   4_bss:  0.327  69.352  -1.830  -0.917   0.050  -0.000   0.000   0.000
   4_xyz:  0.327  69.352  -1.830  -0.917   0.050  -0.000   0.000   0.000
   4_adp:  0.327  69.352  -1.830  -0.917   0.050  -0.000   0.000   0.000
   4_occ:  0.327  69.352  -1.830  -0.917   0.050  -0.000   0.000   0.000
   5_bss:  0.320  66.462  -1.631  -0.897   0.123  -0.000   0.000   0.000
   5_xyz:  0.320  66.462  -1.631  -0.897   0.123  -0.000   0.000   0.000
   5_adp:  0.320  66.462  -1.631  -0.897   0.123  -0.000   0.000   0.000
   5_occ:  0.320  66.462  -1.631  -0.897   0.123  -0.000   0.000   0.000
   5_bss:  0.319  67.107  -1.348  -0.687   0.363  -0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  43.406 0.6030  0.7537    44061.127
   1_bss:  42.454 0.6130  0.7832    41300.351
   1_xyz:  26.125 0.8003  0.9710    17408.434
   1_adp:  26.743 0.7932  0.9534    18185.223
   1_occ:  26.782 0.7928  0.9524    18204.420
   2_bss:  26.344 0.7976  0.9159    17871.475
   2_xyz:  19.484 0.8664  0.9645    10344.870
   2_adp:  18.066 0.8802  0.9612     9303.462
   2_occ:  18.044 0.8804  0.9613     9295.377
   3_bss:  17.948 0.8812  0.9572     9208.232
   3_xyz:  15.283 0.9041  0.9722     7077.390
   3_adp:  14.771 0.9087  0.9653     6842.760
   3_occ:  14.765 0.9088  0.9652     6840.598
   4_bss:  14.735 0.9090  0.9684     6804.087
   4_xyz:  14.379 0.9121  0.9697     6592.236
   4_adp:  14.387 0.9122  0.9601     6611.732
   4_occ:  14.390 0.9122  0.9600     6615.705
   5_bss:  14.388 0.9123  0.9634     6612.963
   5_xyz:  14.590 0.9107  0.9621     6770.778
   5_adp:  14.662 0.9101  0.9516     6830.281
   5_occ:  14.661 0.9101  0.9515     6832.880
   5_bss:  14.663 0.9101  0.9599     6835.081
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.115   1.6336e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.115   1.6336e-01
   1_xyz:   1.345  0.011  0.081 15.293  0.005  4.118   9.4320e-02
   1_adp:   1.345  0.011  0.081 15.293  0.005  4.118   9.4320e-02
   1_occ:   1.345  0.011  0.081 15.293  0.005  4.118   9.4320e-02
   2_bss:   1.345  0.011  0.081 15.293  0.005  4.118   9.4320e-02
   2_xyz:   0.993  0.006  0.070 14.645  0.004  4.133   5.6650e-02
   2_adp:   0.993  0.006  0.070 14.645  0.004  4.133   5.6650e-02
   2_occ:   0.993  0.006  0.070 14.645  0.004  4.133   5.6650e-02
   3_bss:   0.993  0.006  0.070 14.645  0.004  4.133   5.6650e-02
   3_xyz:   1.156  0.011  0.086 15.092  0.004  4.115   8.2238e-02
   3_adp:   1.156  0.011  0.086 15.092  0.004  4.115   8.2238e-02
   3_occ:   1.156  0.011  0.086 15.092  0.004  4.115   8.2238e-02
   4_bss:   1.156  0.011  0.086 15.092  0.004  4.115   8.2238e-02
   4_xyz:   1.139  0.011  0.086 14.965  0.004  4.121   7.9214e-02
   4_adp:   1.139  0.011  0.086 14.965  0.004  4.121   7.9214e-02
   4_occ:   1.139  0.011  0.086 14.965  0.004  4.121   7.9214e-02
   5_bss:   1.139  0.011  0.086 14.965  0.004  4.121   7.9214e-02
   5_xyz:   1.008  0.008  0.077 14.728  0.003  4.120   6.1810e-02
   5_adp:   1.008  0.008  0.077 14.728  0.003  4.120   6.1810e-02
   5_occ:   1.008  0.008  0.077 14.728  0.003  4.120   6.1810e-02
   5_bss:   1.008  0.008  0.077 14.728  0.003  4.120   6.1810e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.806   2.4417e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.806   2.4417e-01
   1_xyz:   8.847  0.116  0.273 84.691  0.037  2.196   8.5411e-02
   1_adp:   8.847  0.116  0.273 84.691  0.037  2.196   8.5411e-02
   1_occ:   8.847  0.116  0.273 84.691  0.037  2.196   8.5411e-02
   2_bss:   8.847  0.116  0.273 84.691  0.037  2.196   8.5411e-02
   2_xyz:   6.725  0.040  0.211 80.937  0.049  2.366   4.6898e-02
   2_adp:   6.725  0.040  0.211 80.937  0.049  2.366   4.6898e-02
   2_occ:   6.725  0.040  0.211 80.937  0.049  2.366   4.6898e-02
   3_bss:   6.725  0.040  0.211 80.937  0.049  2.366   4.6898e-02
   3_xyz:   8.295  0.049  0.287 84.257  0.044  2.315   1.0640e-01
   3_adp:   8.295  0.049  0.287 84.257  0.044  2.315   1.0640e-01
   3_occ:   8.295  0.049  0.287 84.257  0.044  2.315   1.0640e-01
   4_bss:   8.295  0.049  0.287 84.257  0.044  2.315   1.0640e-01
   4_xyz:   8.394  0.053  0.319 81.727  0.040  2.355   5.9118e-02
   4_adp:   8.394  0.053  0.319 81.727  0.040  2.355   5.9118e-02
   4_occ:   8.394  0.053  0.319 81.727  0.040  2.355   5.9118e-02
   5_bss:   8.394  0.053  0.319 81.727  0.040  2.355   5.9118e-02
   5_xyz:   7.264  0.045  0.246 81.644  0.037  2.401   3.7584e-02
   5_adp:   7.264  0.045  0.246 81.644  0.037  2.401   3.7584e-02
   5_occ:   7.264  0.045  0.246 81.644  0.037  2.401   3.7584e-02
   5_bss:   7.264  0.045  0.246 81.644  0.037  2.401   3.7584e-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:  88.86   0.00  17.45  77.29   0.00  13.13  88.86   4.64  40.99
   1_occ:  88.86   0.00  17.45  77.29   0.00  13.13  88.86   4.64  40.99
   2_bss:  88.86   0.00  17.45  77.29   0.00  13.13  88.86   4.64  40.99
   2_xyz:  88.86   0.00  17.45  77.29   0.00  13.13  88.86   4.64  40.99
   2_adp:  88.46   0.00  17.06  77.92   0.00  12.70  88.46   5.38  40.78
   2_occ:  88.46   0.00  17.06  77.92   0.00  12.70  88.46   5.38  40.78
   3_bss:  88.46   0.00  17.06  77.92   0.00  12.70  88.46   5.38  40.78
   3_xyz:  88.46   0.00  17.06  77.92   0.00  12.70  88.46   5.38  40.78
   3_adp:  87.68   0.00  16.86  82.51   0.00  12.39  87.68   5.12  41.18
   3_occ:  87.68   0.00  16.86  82.51   0.00  12.39  87.68   5.12  41.18
   4_bss:  87.68   0.00  16.86  82.51   0.00  12.39  87.68   5.12  41.18
   4_xyz:  87.68   0.00  16.86  82.51   0.00  12.39  87.68   5.12  41.18
   4_adp:  91.39   0.00  16.71  91.39   0.00  12.20  88.27   3.94  41.24
   4_occ:  91.39   0.00  16.71  91.39   0.00  12.20  88.27   3.94  41.24
   5_bss:  91.39   0.00  16.71  91.39   0.00  12.20  88.27   3.94  41.24
   5_xyz:  91.39   0.00  16.71  91.39   0.00  12.20  88.27   3.94  41.24
   5_adp: 106.06   0.00  16.62 106.06   0.00  12.05  93.18   4.71  41.49
   5_occ: 106.06   0.00  16.62 106.06   0.00  12.05  93.18   4.71  41.49
   5_bss: 106.07   0.00  16.62 106.07   0.00  12.05  93.18   4.71  41.50
------------------------------------------------------------------------
 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:    1.343    0.017    0.408
   1_adp:    1.343    0.017    0.408
   1_occ:    1.343    0.017    0.408
   2_bss:    1.343    0.017    0.408
   2_xyz:    1.118    0.016    0.465
   2_adp:    1.118    0.016    0.465
   2_occ:    1.118    0.016    0.465
   3_bss:    1.118    0.016    0.465
   3_xyz:    1.068    0.057    0.552
   3_adp:    1.068    0.057    0.552
   3_occ:    1.068    0.057    0.552
   4_bss:    1.068    0.057    0.552
   4_xyz:    1.189    0.111    0.569
   4_adp:    1.189    0.111    0.569
   4_occ:    1.189    0.111    0.569
   5_bss:    1.189    0.111    0.569
   5_xyz:    1.210    0.121    0.576
   5_adp:    1.210    0.121    0.576
   5_occ:    1.210    0.121    0.576
   5_bss:    1.210    0.121    0.576
------------------------------------------------------------------------

CPU time actual refinement: 338.69


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_822/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_822/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_822/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_822/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_822/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 338.54 
  Macro-tasks:
    bulk solvent and scale       = 52.18  
    individual site refinement   = 133.54 
    weights calculation          = 29.33  
    collect and process          = 6.62   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 221.79 
  Micro-tasks:
    mask                            = 1.77   
    f_calc                          = 102.58 
    alpha_beta                      = 8.20   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 111.48 
    fmodel                         = 8.04   
    r_factors                      = 0.30   
    phase_errors                   = 10.73  
    foms                           = 0.23   
    TOTAL for micro-tasks          = 244.49 
NUMBER OF MASK CALCS=  4
Time per interpreted Python bytecode instruction: 4.774 micro seconds
Total CPU time: 5.87 minutes
from_scatterers_fft:    644 calls, 102.28 s
gradients_fft:          589 calls,  97.95 s

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

# Date 2008-01-16 Time 05:44:50 PST -0800 (1200491090.20 s)
Start R-work = 0.3956, R-free = 0.3850 (no bulk solvent and anisotropic scale)
Final R-work = 0.1322, R-free = 0.1784 (no bulk solvent and anisotropic scale)

Start R-work = 0.3845, R-free = 0.3749
Final R-work = 0.1149, R-free = 0.1641