# Date 2008-01-16 Time 05:47:24 PST -0800 (1200491244.78 s)
#phil __OFF__

Command line arguments: "../878.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 31941
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 878

-------------------------------------------------------------------------------
  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: (70.9525, 46.2261, 88.1178, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.25, per 1000 atoms: 1.15


================================== 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: (70.9525, 46.2261, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1841 1.97345
Completeness in resolution range: 0.934055
Completeness with d_max=infinity: 0.931346

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1841
                             d_min =   1.9734

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: (70.9525, 46.2261, 88.1178, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1841 1.97345
Completeness in resolution range: 0.934055
Completeness with d_max=infinity: 0.931346

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1846 -  4.2240 [2202/2228]  1981   221  10.0%
  bin  2:  4.2240 -  3.3647 [2124/2144]  1912   212  10.0%
  bin  3:  3.3647 -  2.9429 [2085/2104]  1879   206   9.9%
  bin  4:  2.9429 -  2.6754 [2065/2095]  1852   213  10.3%
  bin  5:  2.6754 -  2.4846 [2062/2081]  1864   198   9.6%
  bin  6:  2.4846 -  2.3386 [2055/2080]  1845   210  10.2%
  bin  7:  2.3386 -  2.2219 [2010/2038]  1804   206  10.2%
  bin  8:  2.2219 -  2.1254 [2060/2096]  1852   208  10.1%
  bin  9:  2.1254 -  2.0438 [2025/2067]  1833   192   9.5%
  bin 10:  2.0438 -  1.9734 [ 901/2039]   808    93  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_878/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: 32
        2.42 -     3.04: 2172
        3.04 -     3.66: 4677
        3.66 -     4.28: 8962
        4.28 -     4.90: 12281
  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  42 " - " O   HOH Z 183 "  1.988 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  41 " - " O   HOH Z 182 "  2.074 3.040 -x+1,y+1/2,-z+1/2
  " OG1 THR A  29 " - " O   HOH Z 245 "  2.091 3.040 x,y+1,z
  " O   HOH Z  95 " - " O   HOH Z  50 "  2.092 3.040 -x+1,y-1/2,-z+1/2
  ... (remaining 28119 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_878/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_878/model_refine_001.geo

CPU time processing inputs: 9.29


============================ 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 = 70.9525 46.22605 88.1178 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4354   r_free= 0.4313   ksol= 0.00   Bsol= 0.00   scale= 0.907    |
|                                                                             |
| 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:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.244389                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1846 -  4.7119 0.99   1426  157 0.3475 0.3179       6.525      6.4206|
|  2:  4.7119 -  3.7586 0.99   1381  156 0.3569 0.3499      6.7329      6.6873|
|  3:  3.7586 -  3.2890 0.99   1356  147 0.3869 0.3585       6.584      6.5692|
|  4:  3.2890 -  2.9908 0.99   1337  151 0.4258 0.4576      6.4762      6.5002|
|  5:  2.9908 -  2.7778 0.99   1333  151 0.4715 0.4231      6.3223      6.3161|
|  6:  2.7778 -  2.6149 0.99   1325  145 0.4518 0.4840       6.208      6.1808|
|  7:  2.6149 -  2.4846 0.99   1330  143 0.4672 0.4570      6.2049      6.1677|
|  8:  2.4846 -  2.3768 0.98   1297  151 0.5015 0.5004      6.1575      6.1456|
|  9:  2.3768 -  2.2857 0.98   1313  145 0.4886 0.4821      6.0953      6.1517|
| 10:  2.2857 -  2.2070 1.00   1325  149 0.5008 0.5106      6.0714      6.0478|
| 11:  2.2070 -  2.1382 0.98   1301  140 0.4940 0.5157      6.0222      6.0046|
| 12:  2.1382 -  2.0772 0.98   1303  143 0.5061 0.4832      5.9287      5.9514|
| 13:  2.0772 -  2.0227 0.95   1249  139 0.4876 0.4949      5.8599      5.7878|
| 14:  2.0227 -  1.9734 0.27    354   42 0.5320 0.5458      5.8774      5.8827|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1846 -  4.7119  1426   157  0.78  27.41   0.83     0.81      49261.73|
|  2:  4.7119 -  3.7586  1381   156  0.78  28.53   0.92     0.87      77045.89|
|  3:  3.7586 -  3.2890  1356   147  0.67  38.00   0.94     0.85      86242.03|
|  4:  3.2890 -  2.9908  1337   151  0.59  44.91   0.91     0.77      82945.73|
|  5:  2.9908 -  2.7778  1333   151  0.50  52.03   0.90     0.69      67737.00|
|  6:  2.7778 -  2.6149  1325   145  0.47  54.20   0.91     0.64      60515.27|
|  7:  2.6149 -  2.4846  1330   143  0.45  55.66   0.92     0.61      55789.12|
|  8:  2.4846 -  2.3768  1297   151  0.43  57.55   0.91     0.60      50898.14|
|  9:  2.3768 -  2.2857  1313   145  0.44  57.02   0.93     0.62      47529.69|
| 10:  2.2857 -  2.2070  1325   149  0.43  57.45   0.94     0.62      42313.03|
| 11:  2.2070 -  2.1382  1301   140  0.41  59.42   0.95     0.61      43507.68|
| 12:  2.1382 -  2.0772  1303   143  0.38  61.75   0.92     0.58      39754.04|
| 13:  2.0772 -  2.0227  1249   139  0.35  64.00   0.95     0.57      36121.63|
| 14:  2.0227 -  1.9734   354    42  0.41  59.45   0.93     0.58      28617.74|
|alpha:            min =        0.57 max =            0.87 mean =         0.68|
|beta:             min =    28617.74 max =        86242.03 mean =     56568.44|
|figures of merit: min =        0.00 max =            1.00 mean =         0.51|
|phase err.(work): min =        0.00 max =           89.96 mean =        50.46|
|phase err.(test): min =        0.00 max =           89.99 mean =        50.64|
|-----------------------------------------------------------------------------|

============================== 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 = 13.557479             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.020   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.973539              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.541   (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:        7 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.115 -  2.424:       25 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.424 -  2.734:      196 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.734 -  3.043:     1976 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.043 -  3.353:     1856 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.353 -  3.662:     2821 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.662 -  3.972:     4602 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.972 -  4.281:     4360 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.281 -  4.591:     5583 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.591 -  4.900:     6698 |
|-----------------------------------------------------------------------------|
|-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 |        0.166 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.112    4.900  1.806 |       0.225 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.023)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4354   r_free= 0.4313   ksol= 0.00   Bsol= 0.00   scale= 0.907    |
|                                                                             |
| 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:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.244389                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4255   r_free= 0.4259   ksol= 0.32   Bsol= 54.97   scale= 0.948   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.19,0.75,3.27,0.00,0.00,0.00); trace/3= 0.61                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.62 A                  |
| x-ray target function (ml) for work reflections: 6.236622                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 11.270109             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.971   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.933091              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.259   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4255      final r-factor (work) = 0.2600          |
| start r-factor (free) = 0.4259      final r-factor (free) = 0.2932          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 35.2685 = 11.27 * 0.50 * 6.2292 + 1.00 * 0.1665                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 34.1321 = 11.27 * 0.50 * 6.0358 + 1.00 * 0.1202                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2600      final r-factor (work) = 0.2343          |
| start r-factor (free) = 0.2932      final r-factor (free) = 0.3043          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.6381 = 0.93 * 1.00 * 6.0358 + 1.00 * 0.0062                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.4050 = 0.93 * 1.00 * 5.7750 + 1.00 * 0.0164                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.023)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    105.99  18.44    None  None   None       |
|    all(noH): 2823   0      0.00    105.99  18.44    None  None   None       |
|    Sol.    : 438    0      1.29    105.99  44.72    None  None   None       |
|    Mac.    : 2385   0      0.00    85.55   13.62    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 -  10.599: 1059   |   5:    52.995 -  63.594:   83        |
|      1:    10.599 -  21.198: 1033   |   6:    63.594 -  74.192:   54        |
|      2:    21.198 -  31.797:  295   |   7:    74.192 -  84.791:   20        |
|      3:    31.797 -  42.396:  144   |   8:    84.791 -  95.390:    5        |
|      4:    42.396 -  52.995:  128   |   9:    95.390 - 105.989:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2343 r_free = 0.3043             target_work(ml) = 5.792         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2341 r_free = 0.3043             target_work(ml) = 5.792         |
| occupancies: max = 1.00  min = 0.17   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2341   r_free= 0.3043   ksol= 0.32   Bsol= 54.97   scale= 1.037   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.19,0.75,3.27,0.00,0.00,0.00); trace/3= 0.61                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.791746                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2316   r_free= 0.3024   ksol= 0.35   Bsol= 83.51   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.22,-1.43,0.76,-0.00,0.00,0.00); trace/3= -0.96                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.34 A                  |
| x-ray target function (ml) for work reflections: 5.791072                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.166826              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 96.883   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.290591              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 138.116  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2316      final r-factor (work) = 0.1671          |
| start r-factor (free) = 0.3024      final r-factor (free) = 0.2245          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.0568 = 5.17 * 0.50 * 5.7818 + 1.00 * 0.1200                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.7196 = 5.17 * 0.50 * 5.6715 + 1.00 * 0.0678                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1671      final r-factor (work) = 0.1522          |
| start r-factor (free) = 0.2245      final r-factor (free) = 0.2029          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.6645 = 0.29 * 1.00 * 5.6715 + 1.00 * 0.0164                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.5967 = 0.29 * 1.00 * 5.4601 + 1.00 * 0.0100                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 30     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.023)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    99.40   17.74    None  None   None       |
|    all(noH): 2823   0      0.00    99.40   17.74    None  None   None       |
|    Sol.    : 438    0      5.03    99.40   43.34    None  None   None       |
|    Mac.    : 2385   0      0.00    83.94   13.04    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 -   9.940: 1007   |   5:    49.700 -  59.639:   84        |
|      1:     9.940 -  19.880: 1133   |   6:    59.639 -  69.579:   71        |
|      2:    19.880 -  29.820:  235   |   7:    69.579 -  79.519:   21        |
|      3:    29.820 -  39.760:  138   |   8:    79.519 -  89.459:    4        |
|      4:    39.760 -  49.700:  129   |   9:    89.459 -  99.399:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1522 r_free = 0.2029             target_work(ml) = 5.406         |
| occupancies: max = 1.00  min = 0.17   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1521 r_free = 0.2025             target_work(ml) = 5.406         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1521   r_free= 0.2025   ksol= 0.35   Bsol= 83.51   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.22,-1.43,0.76,-0.00,0.00,0.00); trace/3= -0.96                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.405576                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1521   r_free= 0.2022   ksol= 0.34   Bsol= 80.00   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.25,-2.18,-0.15,-0.00,-0.00,-0.00); trace/3= -1.53                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.403595                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.070986              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 110.691  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.341877              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.205  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1521      final r-factor (work) = 0.1258          |
| start r-factor (free) = 0.2022      final r-factor (free) = 0.1735          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.1831 = 4.07 * 0.50 * 5.4607 + 1.00 * 0.0679                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.9140 = 4.07 * 0.50 * 5.3262 + 1.00 * 0.0725                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1258      final r-factor (work) = 0.1208          |
| start r-factor (free) = 0.1735      final r-factor (free) = 0.1677          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8308 = 0.34 * 1.00 * 5.3262 + 1.00 * 0.0098                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7954 = 0.34 * 1.00 * 5.2237 + 1.00 * 0.0095                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.023)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.58    96.15   17.51    None  None   None       |
|    all(noH): 2823   0      0.58    96.15   17.51    None  None   None       |
|    Sol.    : 438    0      3.24    96.15   42.63    None  None   None       |
|    Mac.    : 2385   0      0.58    84.80   12.90    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:     0.580 -  10.137: 1063   |   5:    48.364 -  57.921:   98        |
|      1:    10.137 -  19.694: 1094   |   6:    57.921 -  67.478:   70        |
|      2:    19.694 -  29.250:  229   |   7:    67.478 -  77.035:   27        |
|      3:    29.250 -  38.807:  129   |   8:    77.035 -  86.592:    8        |
|      4:    38.807 -  48.364:  103   |   9:    86.592 -  96.149:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1208 r_free = 0.1677             target_work(ml) = 5.208         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1207 r_free = 0.1676             target_work(ml) = 5.208         |
| occupancies: max = 1.00  min = 0.01   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1207   r_free= 0.1676   ksol= 0.34   Bsol= 80.00   scale= 1.006   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.25,-2.18,-0.15,-0.00,-0.00,-0.00); trace/3= -1.53                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.207950                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1208   r_free= 0.1672   ksol= 0.33   Bsol= 66.55   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.40,-2.53,-0.51,-0.00,-0.00,-0.00); trace/3= -1.81                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.206018                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.738920              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 143.770  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.682518              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.091  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1208      final r-factor (work) = 0.1158          |
| start r-factor (free) = 0.1672      final r-factor (free) = 0.1622          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.2267 = 2.74 * 0.50 * 5.2241 + 1.00 * 0.0725                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.1740 = 2.74 * 0.50 * 5.1891 + 1.00 * 0.0677                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1158      final r-factor (work) = 0.1141          |
| start r-factor (free) = 0.1622      final r-factor (free) = 0.1620          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5511 = 0.68 * 1.00 * 5.1891 + 1.00 * 0.0094                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5368 = 0.68 * 1.00 * 5.1671 + 1.00 * 0.0101                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.023)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.26    94.29   17.47    None  None   None       |
|    all(noH): 2823   0      0.26    94.29   17.47    None  None   None       |
|    Sol.    : 438    0      2.09    94.29   42.41    None  None   None       |
|    Mac.    : 2385   0      0.26    89.10   12.89    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.260 -   9.663:  983   |   5:    47.274 -  56.676:   97        |
|      1:     9.663 -  19.065: 1150   |   6:    56.676 -  66.079:   66        |
|      2:    19.065 -  28.468:  241   |   7:    66.079 -  75.482:   30        |
|      3:    28.468 -  37.871:  139   |   8:    75.482 -  84.885:   18        |
|      4:    37.871 -  47.274:   93   |   9:    84.885 -  94.287:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1141 r_free = 0.1620             target_work(ml) = 5.168         |
| occupancies: max = 1.00  min = 0.01   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1141 r_free = 0.1620             target_work(ml) = 5.168         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1141   r_free= 0.1620   ksol= 0.33   Bsol= 66.55   scale= 0.996   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.40,-2.53,-0.51,-0.00,-0.00,-0.00); trace/3= -1.81                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.167611                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1141   r_free= 0.1620   ksol= 0.32   Bsol= 60.68   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.28,-2.51,-0.51,-0.00,-0.00,-0.00); trace/3= -1.77                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.167612                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.983823              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 159.065  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.354253              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 132.696  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1141      final r-factor (work) = 0.1145          |
| start r-factor (free) = 0.1620      final r-factor (free) = 0.1627          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.1928 = 1.98 * 0.50 * 5.1669 + 1.00 * 0.0677                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.1865 = 1.98 * 0.50 * 5.1690 + 1.00 * 0.0593                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1145      final r-factor (work) = 0.1144          |
| start r-factor (free) = 0.1627      final r-factor (free) = 0.1621          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8412 = 0.35 * 1.00 * 5.1690 + 1.00 * 0.0101                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8420 = 0.35 * 1.00 * 5.1731 + 1.00 * 0.0094                               |
|-----------------------------------------------------------------------------|
| number of iterations = 21      |    number of function evaluations = 24     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.023)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.38    91.76   17.11    None  None   None       |
|    all(noH): 2823   0      0.38    91.76   17.11    None  None   None       |
|    Sol.    : 438    0      3.53    91.76   41.11    None  None   None       |
|    Mac.    : 2385   0      0.38    89.48   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:     0.375 -   9.514:  968   |   5:    46.068 -  55.206:   95        |
|      1:     9.514 -  18.652: 1161   |   6:    55.206 -  64.345:   64        |
|      2:    18.652 -  27.791:  251   |   7:    64.345 -  73.484:   30        |
|      3:    27.791 -  36.929:  139   |   8:    73.484 -  82.622:   17        |
|      4:    36.929 -  46.068:   91   |   9:    82.622 -  91.761:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1144 r_free = 0.1621             target_work(ml) = 5.172         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1143 r_free = 0.1621             target_work(ml) = 5.172         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1143   r_free= 0.1621   ksol= 0.32   Bsol= 60.68   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.28,-2.51,-0.51,-0.00,-0.00,-0.00); trace/3= -1.77                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.172420                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1846 -  4.7119 0.99   1426  157 0.0965 0.1270      5.3794      5.5666|
|  2:  4.7119 -  3.7586 0.99   1381  156 0.0858 0.1154      5.4448      5.6486|
|  3:  3.7586 -  3.2890 0.99   1356  147 0.1087 0.1615      5.4867      5.8333|
|  4:  3.2890 -  2.9908 0.99   1337  151 0.1251 0.1750      5.4741      5.6397|
|  5:  2.9908 -  2.7778 0.99   1333  151 0.1370 0.1761      5.3527      5.5956|
|  6:  2.7778 -  2.6149 0.99   1325  145 0.1281 0.1965       5.234      5.5008|
|  7:  2.6149 -  2.4846 0.99   1330  143 0.1319 0.1566       5.204      5.3212|
|  8:  2.4846 -  2.3768 0.98   1297  151 0.1208 0.1706      5.0895      5.3616|
|  9:  2.3768 -  2.2857 0.98   1313  145 0.1216 0.1903      5.0581      5.3605|
| 10:  2.2857 -  2.2070 1.00   1325  149 0.1146 0.1681      4.9475      5.1997|
| 11:  2.2070 -  2.1382 0.98   1301  140 0.1122 0.1869      4.9465      5.3286|
| 12:  2.1382 -  2.0772 0.98   1303  143 0.1187 0.1736      4.8837       5.142|
| 13:  2.0772 -  2.0227 0.95   1249  139 0.1112 0.1676      4.7965      5.0325|
| 14:  2.0227 -  1.9734 0.27    354   42 0.1034 0.1626      4.6938      4.9238|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1846 -  4.7119  1426   157  0.94   9.26   0.97     0.94       7222.92|
|  2:  4.7119 -  3.7586  1381   156  0.95   8.06   1.01     0.99       9294.98|
|  3:  3.7586 -  3.2890  1356   147  0.93  11.81   1.02     1.01      10726.95|
|  4:  3.2890 -  2.9908  1337   151  0.91  14.54   1.00     0.98      10908.42|
|  5:  2.9908 -  2.7778  1333   151  0.90  16.52   0.99     0.98       8821.11|
|  6:  2.7778 -  2.6149  1325   145  0.89  16.84   0.98     0.95       7398.01|
|  7:  2.6149 -  2.4846  1330   143  0.90  16.12   0.98     0.96       6685.35|
|  8:  2.4846 -  2.3768  1297   151  0.90  16.00   0.98     0.96       5555.19|
|  9:  2.3768 -  2.2857  1313   145  0.90  16.22   0.99     0.95       5307.91|
| 10:  2.2857 -  2.2070  1325   149  0.90  15.67   0.99     0.96       4295.45|
| 11:  2.2070 -  2.1382  1301   140  0.90  15.78   0.97     0.92       4267.26|
| 12:  2.1382 -  2.0772  1303   143  0.90  16.08   0.99     0.99       4004.78|
| 13:  2.0772 -  2.0227  1249   139  0.89  17.36   0.98     0.96       3569.05|
| 14:  2.0227 -  1.9734   354    42  0.92  14.01   0.96     0.93       2753.05|
|alpha:            min =        0.92 max =            1.01 mean =         0.96|
|beta:             min =     2753.05 max =        10908.42 mean =      6737.78|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.87 mean =        14.55|
|phase err.(test): min =        0.00 max =           89.66 mean =        14.00|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1143   r_free= 0.1621   ksol= 0.32   Bsol= 60.67   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.15,-2.42,-0.39,-0.00,-0.00,-0.00); trace/3= -1.65                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.172475                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.18 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1143   r_free= 0.1621   ksol= 0.32   Bsol= 60.67   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.15,-2.42,-0.39,-0.00,-0.00,-0.00); trace/3= -1.65                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.172475                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1846 -  4.7119 0.99   1426  157 0.0965 0.1270      5.3799      5.5674|
|  2:  4.7119 -  3.7586 0.99   1381  156 0.0858 0.1154      5.4451      5.6487|
|  3:  3.7586 -  3.2890 0.99   1356  147 0.1087 0.1615      5.4867      5.8335|
|  4:  3.2890 -  2.9908 0.99   1337  151 0.1251 0.1750      5.4742      5.6396|
|  5:  2.9908 -  2.7778 0.99   1333  151 0.1370 0.1761      5.3525      5.5953|
|  6:  2.7778 -  2.6149 0.99   1325  145 0.1281 0.1965      5.2339      5.5008|
|  7:  2.6149 -  2.4846 0.99   1330  143 0.1319 0.1566       5.204      5.3214|
|  8:  2.4846 -  2.3768 0.98   1297  151 0.1209 0.1706      5.0896      5.3615|
|  9:  2.3768 -  2.2857 0.98   1313  145 0.1216 0.1902      5.0582      5.3604|
| 10:  2.2857 -  2.2070 1.00   1325  149 0.1146 0.1682      4.9476      5.1999|
| 11:  2.2070 -  2.1382 0.98   1301  140 0.1122 0.1869      4.9468      5.3289|
| 12:  2.1382 -  2.0772 0.98   1303  143 0.1187 0.1735      4.8836      5.1418|
| 13:  2.0772 -  2.0227 0.95   1249  139 0.1112 0.1676      4.7963       5.032|
| 14:  2.0227 -  1.9734 0.27    354   42 0.1034 0.1626      4.6936      4.9233|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.1846 -  4.7119  1426   157  0.94   9.27   0.97     0.94       7230.61|
|  2:  4.7119 -  3.7586  1381   156  0.95   8.06   1.01     0.99       9300.99|
|  3:  3.7586 -  3.2890  1356   147  0.93  11.81   1.02     1.02      10728.53|
|  4:  3.2890 -  2.9908  1337   151  0.91  14.55   1.01     0.98      10908.99|
|  5:  2.9908 -  2.7778  1333   151  0.90  16.52   1.00     0.98       8819.59|
|  6:  2.7778 -  2.6149  1325   145  0.89  16.84   0.98     0.96       7396.83|
|  7:  2.6149 -  2.4846  1330   143  0.90  16.12   0.99     0.96       6685.71|
|  8:  2.4846 -  2.3768  1297   151  0.90  16.00   0.99     0.96       5554.47|
|  9:  2.3768 -  2.2857  1313   145  0.90  16.23   0.99     0.96       5308.01|
| 10:  2.2857 -  2.2070  1325   149  0.90  15.67   1.00     0.97       4296.78|
| 11:  2.2070 -  2.1382  1301   140  0.90  15.79   0.98     0.92       4269.10|
| 12:  2.1382 -  2.0772  1303   143  0.90  16.08   1.00     1.00       4005.26|
| 13:  2.0772 -  2.0227  1249   139  0.89  17.35   0.99     0.97       3567.34|
| 14:  2.0227 -  1.9734   354    42  0.92  14.01   0.97     0.94       2750.97|
|alpha:            min =        0.92 max =            1.02 mean =         0.97|
|beta:             min =     2750.97 max =        10908.99 mean =      6738.92|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.87 mean =        14.55|
|phase err.(test): min =        0.00 max =           89.66 mean =        14.00|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.023)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.36    91.75   17.10    None  None   None       |
|    all(noH): 2823   0      0.36    91.75   17.10    None  None   None       |
|    Sol.    : 438    0      3.52    91.75   41.10    None  None   None       |
|    Mac.    : 2385   0      0.36    89.47   12.69    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.364 -   9.503:  968   |   5:    46.057 -  55.195:   95        |
|      1:     9.503 -  18.641: 1161   |   6:    55.195 -  64.334:   64        |
|      2:    18.641 -  27.780:  251   |   7:    64.334 -  73.472:   30        |
|      3:    27.780 -  36.918:  139   |   8:    73.472 -  82.611:   17        |
|      4:    36.918 -  46.057:   91   |   9:    82.611 -  91.750:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 304         
Filter by distance & map next to the model:
   mapped sites are within: 0.643 - 4.721
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 300 from: 304
   mapped sites are within: 0.752 - 4.721

peak=    5.806 closest distance to " NE2 GLN A  11 " =    1.213
peak=    5.629 closest distance to " CG  PRO A  54 " =    1.354
peak=    5.445 closest distance to " O   HOH Z 144 " =    1.933
peak=    5.362 closest distance to " O   HOH Z 423 " =    1.873
peak=    5.285 closest distance to " NH2 ARG A  56 " =    2.094
peak=    5.269 closest distance to " CB  GLN A 223 " =    1.480
peak=    5.185 closest distance to " CG  PRO A 280 " =    0.915
peak=    4.968 closest distance to " CG  PRO A 213 " =    1.264
peak=    4.840 closest distance to " CB  PRO A  54 " =    1.050
peak=    4.836 closest distance to " O   HOH Z 417 " =    1.525
peak=    4.823 closest distance to " O   HOH Z 126 " =    2.003
peak=    4.723 closest distance to " O   HOH Z 298 " =    2.062
peak=    4.693 closest distance to " O   HOH Z 232 " =    2.258
peak=    4.682 closest distance to " O   HOH Z 287 " =    2.104
peak=    4.676 closest distance to " CG  PRO A 198 " =    1.291
peak=    4.634 closest distance to " O   HOH Z   9 " =    1.671
peak=    4.587 closest distance to " CB  ASN A 148 " =    1.405
peak=    4.586 closest distance to " O   HOH Z 369 " =    2.070
peak=    4.552 closest distance to " CB  ARG A 275 " =    0.933
peak=    4.493 closest distance to " CB  ARG A 190 " =    1.588
peak=    4.472 closest distance to " CZ  PHE A 218 " =    1.060
peak=    4.436 closest distance to " CD  ARG A 159 " =    0.787
peak=    4.424 closest distance to " ND2 ASN A 187 " =    1.604
peak=    4.416 closest distance to " CB  SER A  63 " =    1.264
peak=    4.408 closest distance to " CB  ARG A  79 " =    1.380
peak=    4.376 closest distance to " O   HOH Z   7 " =    1.371
peak=    4.356 closest distance to " O   HOH Z 427 " =    2.883
peak=    4.346 closest distance to " O   HOH Z  63 " =    1.466
peak=    4.290 closest distance to " CG2 VAL A 257 " =    0.895
peak=    4.239 closest distance to " CD  ARG A  66 " =    2.208
peak=    4.230 closest distance to " CG  TRP A 179 " =    2.184
peak=    4.201 closest distance to " CB  GLN A 183 " =    1.203
peak=    4.196 closest distance to " O   HOH Z  78 " =    1.798
peak=    4.176 closest distance to " CA  TYR A  30 " =    0.978
peak=    4.155 closest distance to " C   PRO A 198 " =    1.606
peak=    4.134 closest distance to " O   HOH Z 380 " =    1.793
peak=    4.100 closest distance to " CG  LEU A 167 " =    1.243
peak=    4.093 closest distance to " CB  TRP A 266 " =    1.055
peak=    4.075 closest distance to " CA  SER A  87 " =    0.976
peak=    4.049 closest distance to " CB  SER A 212 " =    1.253
peak=    4.040 closest distance to " CG  PRO A 243 " =    1.105
peak=    4.032 closest distance to " CB  VAL A 265 " =    1.361
peak=    4.021 closest distance to " CA  ARG A 195 " =    1.241
peak=    3.988 closest distance to " O   HOH Z 362 " =    2.409
peak=    3.983 closest distance to " CB  ASN A 142 " =    0.928
peak=    3.979 closest distance to " CE  LYS A  76 " =    0.890
peak=    3.975 closest distance to " CD2 TRP A 179 " =    1.247
peak=    3.974 closest distance to " O   HOH Z 189 " =    2.769
peak=    3.963 closest distance to " CD1 LEU A 300 " =    1.127
peak=    3.944 closest distance to " CB  LEU A 228 " =    1.076
peak=    3.915 closest distance to " O   HOH Z 214 " =    2.163
peak=    3.912 closest distance to " CB  ASP A 124 " =    0.821
peak=    3.905 closest distance to " CB  ASN A  39 " =    0.943
peak=    3.901 closest distance to " O   HOH Z 368 " =    3.642
peak=    3.898 closest distance to " O   HOH Z 126 " =    1.468
peak=    3.892 closest distance to " O   HOH Z 316 " =    3.145
peak=    3.888 closest distance to " O   HOH Z 406 " =    1.692
peak=    3.884 closest distance to " CB  GLU A 128 " =    0.914
peak=    3.881 closest distance to " O   HOH Z   1 " =    1.850
peak=    3.861 closest distance to " CB  TYR A 169 " =    0.817
peak=    3.854 closest distance to " O   HOH Z  61 " =    1.631
peak=    3.852 closest distance to " O   HOH Z 437 " =    1.373
peak=    3.850 closest distance to " CA  TYR A 116 " =    1.378
peak=    3.849 closest distance to " NH2AARG A 190 " =    1.992
peak=    3.838 closest distance to " CB  SER A 216 " =    0.946
peak=    3.827 closest distance to " O   HOH Z 345 " =    1.809
peak=    3.821 closest distance to " O   HOH Z  88 " =    3.955
peak=    3.821 closest distance to " CZ3 TRP A 266 " =    1.107
peak=    3.812 closest distance to " O   HOH Z 371 " =    1.957
peak=    3.806 closest distance to " O   HOH Z 133 " =    2.581
peak=    3.806 closest distance to " CB  SER A 210 " =    0.757
peak=    3.799 closest distance to " CB  GLU A  46 " =    1.020
peak=    3.799 closest distance to " O   HOH Z 180 " =    2.092
peak=    3.798 closest distance to " CB  VAL A 202 " =    1.622
peak=    3.797 closest distance to " O   HOH Z  21 " =    1.750
peak=    3.781 closest distance to " O   HOH Z 158 " =    3.014
peak=    3.773 closest distance to " O   HOH Z 272 " =    1.769
peak=    3.773 closest distance to " N   PHE A 130 " =    1.237
peak=    3.761 closest distance to " CA  ALA A 233 " =    1.214
peak=    3.753 closest distance to " O   TYR A 116 " =    1.343
peak=    3.753 closest distance to " NZ  LYS A 117 " =    3.206
peak=    3.751 closest distance to " NH1AARG A 145 " =    1.266
peak=    3.747 closest distance to " OD1 ASN A  69 " =    2.636
peak=    3.747 closest distance to " CB  ASN A 187 " =    1.069
peak=    3.738 closest distance to " O   HOH Z  57 " =    2.120
peak=    3.721 closest distance to " CB  ALA A 114 " =    0.756
peak=    3.698 closest distance to " CB  SER A   3 " =    1.432
peak=    3.695 closest distance to " ND1 HIS A  86 " =    1.692
peak=    3.693 closest distance to " O   HOH Z 234 " =    3.816
peak=    3.690 closest distance to " CA  ARG A 102 " =    1.160
peak=    3.690 closest distance to " CD  ARG A 269 " =    0.917
peak=    3.682 closest distance to " CG2 THR A 221 " =    0.998
peak=    3.680 closest distance to " O   HOH Z 394 " =    4.008
peak=    3.677 closest distance to " O   HOH Z 116 " =    3.203
peak=    3.650 closest distance to " NE2 HIS A 207 " =    1.198
peak=    3.647 closest distance to " O   HOH Z   1 " =    1.741
peak=    3.644 closest distance to " CA  THR A 264 " =    0.881
peak=    3.643 closest distance to " O   HOH Z 145 " =    2.098
peak=    3.638 closest distance to " CA  VAL A 125 " =    1.125
peak=    3.635 closest distance to " O   HOH Z 116 " =    1.788
peak=    3.630 closest distance to " CB  MET A  40 " =    0.779
peak=    3.620 closest distance to " O   ASN A  74 " =    1.464
peak=    3.614 closest distance to " O   HOH Z 132 " =    2.557
peak=    3.602 closest distance to " O   HOH Z 346 " =    1.703
peak=    3.594 closest distance to " O   HOH Z 411 " =    3.716
peak=    3.590 closest distance to " ND2 ASN A 249 " =    0.874
peak=    3.589 closest distance to " O   HOH Z  10 " =    1.750
peak=    3.581 closest distance to " O   SER A  87 " =    2.184
peak=    3.570 closest distance to " CB  PRO A  90 " =    1.144
peak=    3.563 closest distance to " O   HOH Z 286 " =    2.194
peak=    3.548 closest distance to " CB  GLU A 277 " =    3.669
peak=    3.546 closest distance to " CA  ALA A  51 " =    0.941
peak=    3.545 closest distance to " O   HOH Z 294 " =    1.563
peak=    3.541 closest distance to " O   HOH Z 389 " =    1.884
peak=    3.537 closest distance to " O   HOH Z 209 " =    2.281
peak=    3.536 closest distance to " O   HOH Z 425 " =    1.348
peak=    3.533 closest distance to " O   HOH Z  61 " =    1.579
peak=    3.533 closest distance to " CZ  PHE A  38 " =    1.205
peak=    3.532 closest distance to " CB  TYR A 116 " =    0.924
peak=    3.530 closest distance to " CA  ALA A 158 " =    1.185
peak=    3.520 closest distance to " CA  GLU A  46 " =    0.904
peak=    3.520 closest distance to " O   HOH Z  40 " =    2.033
peak=    3.519 closest distance to " CB  THR A  31 " =    1.659
peak=    3.519 closest distance to " O   HOH Z 327 " =    1.729
peak=    3.516 closest distance to " CG1 ILE A 151 " =    1.077
peak=    3.510 closest distance to " O   HOH Z 371 " =    2.938
peak=    3.509 closest distance to " CD  LYS A 166 " =    1.258
peak=    3.499 closest distance to " O   HOH Z 391 " =    2.909
peak=    3.498 closest distance to " O   HOH Z 128 " =    2.321
peak=    3.493 closest distance to " O   HOH Z 352 " =    1.708
peak=    3.493 closest distance to " O   HOH Z 426 " =    2.008
peak=    3.477 closest distance to " CB  LYS A 117 " =    1.238
peak=    3.474 closest distance to " O   HOH Z 193 " =    1.727
peak=    3.472 closest distance to " CB  GLU A 152 " =    1.168
peak=    3.468 closest distance to " O   HOH Z 291 " =    1.488
peak=    3.466 closest distance to " O   HOH Z 240 " =    2.195
peak=    3.464 closest distance to " CA  ALA A 299 " =    0.879
peak=    3.463 closest distance to " CD BLYS A 290 " =    1.002
peak=    3.458 closest distance to " OG  SER A  62 " =    2.988
peak=    3.453 closest distance to " CA  ARG A  36 " =    1.065
peak=    3.451 closest distance to " O   HOH Z 258 " =    2.108
peak=    3.450 closest distance to " O   HOH Z 218 " =    1.656
peak=    3.450 closest distance to " O   HOH Z 172 " =    2.695
peak=    3.448 closest distance to " CA  ASN A 127 " =    1.091
peak=    3.446 closest distance to " CB  ARG A 138 " =    0.998
peak=    3.442 closest distance to " OG BSER A 164 " =    2.402
peak=    3.440 closest distance to " CG  ARG A 159 " =    0.844
peak=    3.432 closest distance to " CB  MET A  47 " =    1.068
peak=    3.428 closest distance to " O   HOH Z 373 " =    1.521
peak=    3.422 closest distance to " CA  ALA A 160 " =    1.028
peak=    3.414 closest distance to " O   HOH Z 405 " =    1.440
peak=    3.408 closest distance to " O   THR A 220 " =    1.306
peak=    3.406 closest distance to " O   HOH Z   2 " =    1.461
peak=    3.405 closest distance to " CA  MET A 105 " =    0.919
peak=    3.401 closest distance to " O   HOH Z 422 " =    2.703
peak=    3.392 closest distance to " O   HOH Z 359 " =    1.425
peak=    3.386 closest distance to " CA  SER A  95 " =    0.962
peak=    3.386 closest distance to " CB  ASP A 140 " =    0.914
peak=    3.386 closest distance to " O   HOH Z 250 " =    1.486
peak=    3.385 closest distance to " CA  THR A 221 " =    0.985
peak=    3.384 closest distance to " O   HOH Z 343 " =    3.329
peak=    3.383 closest distance to " O   HOH Z 290 " =    0.982
peak=    3.379 closest distance to " O   HOH Z 193 " =    2.149
peak=    3.374 closest distance to " CA  ASN A 215 " =    1.165
peak=    3.373 closest distance to " CB  ASN A 110 " =    1.061
peak=    3.372 closest distance to " OG BSER A 134 " =    2.817
peak=    3.369 closest distance to " O   ASN A 209 " =    1.288
peak=    3.367 closest distance to " O   HOH Z 369 " =    1.698
peak=    3.365 closest distance to " N   CYS A 260 " =    0.844
peak=    3.361 closest distance to " O   HOH Z 286 " =    2.406
peak=    3.361 closest distance to " O   CYS A 168 " =    1.380
peak=    3.360 closest distance to " CB  ALA A 114 " =    1.022
peak=    3.353 closest distance to " CA  ILE A 106 " =    0.823
peak=    3.350 closest distance to " O   HOH Z  53 " =    2.515
peak=    3.349 closest distance to " O   THR A 251 " =    1.083
peak=    3.346 closest distance to " CD2 LEU A 297 " =    0.900
peak=    3.346 closest distance to " CE3 TRP A 150 " =    1.101
peak=    3.345 closest distance to " CB  THR A  82 " =    1.345
peak=    3.341 closest distance to " O   HOH Z 305 " =    3.660
peak=    3.338 closest distance to " O   HOH Z 310 " =    2.225
peak=    3.336 closest distance to " CB  ALA A  43 " =    0.787
peak=    3.331 closest distance to " O   HOH Z 425 " =    1.842
peak=    3.329 closest distance to " CG1 VAL A 153 " =    0.976
peak=    3.328 closest distance to " CG2AVAL A  72 " =    1.595
peak=    3.328 closest distance to " O   HOH Z 106 " =    2.185
peak=    3.327 closest distance to " CD  LYS A  76 " =    2.002
peak=    3.325 closest distance to " O   HOH Z 325 " =    2.345
peak=    3.325 closest distance to " CB  ILE A 120 " =    1.279
peak=    3.321 closest distance to " O   HOH Z  58 " =    1.662
peak=    3.318 closest distance to " CB  GLN A  88 " =    1.242
peak=    3.317 closest distance to " CG  GLN A  89 " =    1.570
peak=    3.316 closest distance to " CB  ALA A 160 " =    1.339
peak=    3.313 closest distance to " CG AARG A 275 " =    1.213
peak=    3.311 closest distance to " O   HOH Z  88 " =    3.357
peak=    3.311 closest distance to " CB  ARG A 139 " =    1.094
peak=    3.310 closest distance to " O   ARG A 145 " =    1.667
peak=    3.308 closest distance to " CB  ASN A 215 " =    1.090
peak=    3.306 closest distance to " CB  TRP A 150 " =    1.205
peak=    3.303 closest distance to " O   HOH Z 145 " =    1.416
peak=    3.302 closest distance to " CD1 ILE A 263 " =    1.266
peak=    3.301 closest distance to " O   HOH Z 368 " =    4.227
peak=    3.300 closest distance to " O   HOH Z 340 " =    2.124
peak=    3.298 closest distance to " O   HOH Z 357 " =    2.036
peak=    3.296 closest distance to " O   HOH Z 265 " =    1.895
peak=    3.296 closest distance to " N   VAL A 296 " =    1.692
peak=    3.294 closest distance to " O   HOH Z 359 " =    4.290
peak=    3.290 closest distance to " O   HOH Z 156 " =    2.658
peak=    3.289 closest distance to " N   GLN A 278 " =    1.233
peak=    3.281 closest distance to " CB  ALA A   1 " =    4.721
peak=    3.279 closest distance to " O   HOH Z  90 " =    2.227
peak=    3.278 closest distance to " O   HOH Z   3 " =    2.073
peak=    3.272 closest distance to " CG2 ILE A  20 " =    1.525
peak=    3.272 closest distance to " O   HOH Z 402 " =    1.472
peak=    3.270 closest distance to " O   HOH Z 302 " =    1.801
peak=    3.270 closest distance to " CG2 ILE A 151 " =    0.818
peak=    3.267 closest distance to " CG  GLN A 278 " =    1.351
peak=    3.266 closest distance to " O   HOH Z 213 " =    2.883
peak=    3.265 closest distance to " CG  GLU A  37 " =    0.804
peak=    3.263 closest distance to " CB  LEU A  83 " =    0.767
peak=    3.258 closest distance to " CB  ALA A 248 " =    0.940
peak=    3.254 closest distance to " N   TYR A 116 " =    1.429
peak=    3.253 closest distance to " CA  ALA A 154 " =    1.039
peak=    3.251 closest distance to " CG1 ILE A  33 " =    1.282
peak=    3.245 closest distance to " CD1 LEU A 255 " =    1.747
peak=    3.243 closest distance to " CB  VAL A 265 " =    1.969
peak=    3.239 closest distance to " CB  THR A 157 " =    1.162
peak=    3.239 closest distance to " OG  SER A 135 " =    1.249
peak=    3.236 closest distance to " N   ASN A 127 " =    1.294
peak=    3.235 closest distance to " NH1 ARG A 138 " =    1.084
peak=    3.235 closest distance to " CA  ASN A 217 " =    1.185
peak=    3.233 closest distance to " O   HOH Z 193 " =    1.815
peak=    3.233 closest distance to " CB  LEU A 237 " =    0.760
peak=    3.228 closest distance to " O   PHE A 192 " =    1.347
peak=    3.227 closest distance to " N   ASN A  39 " =    1.261
peak=    3.223 closest distance to " O   HOH Z  68 " =    2.139
peak=    3.218 closest distance to " O   HOH Z 132 " =    3.811
peak=    3.217 closest distance to " CA  ILE A 234 " =    1.020
peak=    3.216 closest distance to " O   HOH Z 218 " =    4.566
peak=    3.211 closest distance to " O   HOH Z   9 " =    2.922
peak=    3.210 closest distance to " CA  ASP A 124 " =    0.761
peak=    3.207 closest distance to " O   HOH Z 188 " =    1.903
peak=    3.203 closest distance to " O   HOH Z 415 " =    3.871
peak=    3.203 closest distance to " O   HOH Z 175 " =    2.247
peak=    3.202 closest distance to " O   HOH Z 365 " =    2.849
peak=    3.202 closest distance to " CB  PHE A 204 " =    0.781
peak=    3.199 closest distance to " O   THR A 294 " =    1.079
peak=    3.195 closest distance to " O   HOH Z 285 " =    2.163
peak=    3.195 closest distance to " CB  SER A  62 " =    0.991
peak=    3.187 closest distance to " O   HOH Z 233 " =    1.613
peak=    3.186 closest distance to " O   HOH Z 329 " =    4.067
peak=    3.182 closest distance to " NE2 GLN A  73 " =    3.949
peak=    3.177 closest distance to " CG2 ILE A 239 " =    0.752
peak=    3.165 closest distance to " O   HOH Z 403 " =    1.488
peak=    3.162 closest distance to " CB  TRP A 179 " =    1.407
peak=    3.161 closest distance to " O   HOH Z 409 " =    3.193
peak=    3.159 closest distance to " O   HOH Z   9 " =    1.727
peak=    3.158 closest distance to " N   ALA A   1 " =    2.065
peak=    3.158 closest distance to " O   HOH Z 344 " =    3.117
peak=    3.155 closest distance to " CA  PRO A 280 " =    1.235
peak=    3.154 closest distance to " O   HOH Z 272 " =    2.212
peak=    3.153 closest distance to " NE  ARG A  79 " =    1.154
peak=    3.151 closest distance to " CD  ARG A 139 " =    1.320
peak=    3.150 closest distance to " O   HOH Z 213 " =    2.046
peak=    3.150 closest distance to " O   HOH Z 423 " =    2.025
peak=    3.148 closest distance to " CB  ASP A 171 " =    0.828
peak=    3.148 closest distance to " O   HOH Z 148 " =    3.454
peak=    3.147 closest distance to " CD1 LEU A  96 " =    0.752
peak=    3.146 closest distance to " O   HOH Z 421 " =    2.877
peak=    3.144 closest distance to " O  BHOH Z  74 " =    1.270
peak=    3.142 closest distance to " OG  SER A  62 " =    2.920
peak=    3.134 closest distance to " O   HOH Z 260 " =    2.393
peak=    3.133 closest distance to " O   HOH Z 153 " =    3.778
peak=    3.127 closest distance to " O   HOH Z  59 " =    1.672
peak=    3.127 closest distance to " CB  ALA A 291 " =    1.241
peak=    3.126 closest distance to " O   HOH Z 188 " =    1.434
peak=    3.126 closest distance to " CB  ALA A 180 " =    1.349
peak=    3.124 closest distance to " O   HOH Z 147 " =    1.841
peak=    3.124 closest distance to " O   HOH Z 213 " =    2.294
peak=    3.120 closest distance to " O   MET A 105 " =    1.800
peak=    3.120 closest distance to " O   HOH Z 287 " =    2.064
peak=    3.120 closest distance to " CA  ALA A 100 " =    1.054
peak=    3.117 closest distance to " CB  GLU A  37 " =    0.862
peak=    3.116 closest distance to " CG  MET A 113 " =    1.274
peak=    3.110 closest distance to " O  BHOH Z 338 " =    2.422
peak=    3.104 closest distance to " CB  LEU A 143 " =    1.149
peak=    3.104 closest distance to " O   HOH Z 183 " =    1.419
peak=    3.100 closest distance to " O   THR A 182 " =    1.423
peak=    3.099 closest distance to " N   ARG A 156 " =    1.333
peak=    3.095 closest distance to " CB  LEU A 300 " =    0.916
peak=    3.095 closest distance to " O   HOH Z 227 " =    1.835
peak=    3.094 closest distance to " CA  GLY A 136 " =    0.983
peak=    3.091 closest distance to " O   HOH Z 409 " =    2.397
peak=    3.089 closest distance to " CD1 ILE A 106 " =    0.918
peak=    3.087 closest distance to " OD1BASN A 224 " =    2.408
peak=    3.075 closest distance to " CA  GLN A  94 " =    0.765
peak=    3.074 closest distance to " CD1AILE A 234 " =    0.910
peak=    3.071 closest distance to " CA  LYS A 290 " =    1.224
peak=    3.070 closest distance to " CB  PRO A 243 " =    1.187
peak=    3.069 closest distance to " CE1 PHE A 218 " =    0.758
peak=    3.062 closest distance to " CB  ALA A 291 " =    0.807

                           ----------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: 0.776 - 5.977
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 204 from: 204
   mapped sites are within: 0.776 - 5.977

peak=   -4.564 closest distance to " CD  ARG A  14 " =    3.365
peak=   -4.528 closest distance to " O   HOH Z 377 " =    1.913
peak=   -4.380 closest distance to " CB  PRO A 243 " =    2.633
peak=   -4.341 closest distance to " CG2 ILE A  49 " =    2.738
peak=   -4.261 closest distance to " CD  ARG A 156 " =    2.097
peak=   -4.229 closest distance to " O   PRO A 198 " =    1.225
peak=   -4.137 closest distance to " CB  ALA A  43 " =    2.600
peak=   -4.136 closest distance to " CG1 VAL A 112 " =    2.612
peak=   -4.134 closest distance to " OG BSER A 134 " =    1.376
peak=   -4.097 closest distance to " O   HOH Z 211 " =    1.065
peak=   -4.082 closest distance to " O   HOH Z 231 " =    2.174
peak=   -4.055 closest distance to " ND2 ASN A 249 " =    2.159
peak=   -4.051 closest distance to " O   HOH Z 351 " =    1.559
peak=   -4.030 closest distance to " O   HOH Z 411 " =    5.420
peak=   -4.020 closest distance to " O   HOH Z  38 " =    1.518
peak=   -4.009 closest distance to " CZ3 TRP A 179 " =    1.191
peak=   -3.873 closest distance to " O   ALA A  10 " =    1.658
peak=   -3.862 closest distance to " O   HOH Z  73 " =    2.033
peak=   -3.833 closest distance to " CD2 TYR A 293 " =    1.936
peak=   -3.831 closest distance to " O   VAL A  67 " =    2.655
peak=   -3.800 closest distance to " O   HOH Z 290 " =    1.152
peak=   -3.794 closest distance to " CB  ALA A 291 " =    2.293
peak=   -3.787 closest distance to " O   HOH Z 372 " =    2.563
peak=   -3.781 closest distance to " CE BMET A  47 " =    1.390
peak=   -3.740 closest distance to " O   HOH Z 389 " =    2.046
peak=   -3.737 closest distance to " O   TYR A 247 " =    2.883
peak=   -3.728 closest distance to " O   HOH Z 407 " =    3.257
peak=   -3.727 closest distance to " CG2 THR A 178 " =    2.279
peak=   -3.726 closest distance to " CG  GLN A 223 " =    2.204
peak=   -3.715 closest distance to " N   ALA A  43 " =    2.634
peak=   -3.698 closest distance to " O   HOH Z 185 " =    2.235
peak=   -3.696 closest distance to " CE2 TYR A  30 " =    2.683
peak=   -3.694 closest distance to " O   HOH Z 131 " =    4.062
peak=   -3.694 closest distance to " CA  ASP A  27 " =    2.481
peak=   -3.690 closest distance to " C   HIS A 108 " =    1.177
peak=   -3.688 closest distance to " CD2 LEU A 143 " =    2.631
peak=   -3.687 closest distance to " CA  GLY A 241 " =    2.344
peak=   -3.676 closest distance to " O   HOH Z  60 " =    1.529
peak=   -3.675 closest distance to " CG1 VAL A 250 " =    2.672
peak=   -3.672 closest distance to " CA  GLY A  98 " =    1.903
peak=   -3.664 closest distance to " CD2 PHE A  61 " =    2.051
peak=   -3.659 closest distance to " CE  MET A 105 " =    2.539
peak=   -3.650 closest distance to " CD  GLN A  58 " =    1.046
peak=   -3.649 closest distance to " O   HOH Z 351 " =    1.695
peak=   -3.647 closest distance to " N   THR A 157 " =    1.556
peak=   -3.642 closest distance to " CG  MET A 105 " =    1.011
peak=   -3.628 closest distance to " O   HOH Z 298 " =    2.430
peak=   -3.623 closest distance to " O   HOH Z 111 " =    1.559
peak=   -3.613 closest distance to " O   HOH Z 359 " =    3.286
peak=   -3.612 closest distance to " O   HOH Z 198 " =    1.852
peak=   -3.590 closest distance to " CB  TRP A  85 " =    2.459
peak=   -3.585 closest distance to " CG1 VAL A 112 " =    3.119
peak=   -3.578 closest distance to " CD2 PHE A 192 " =    2.008
peak=   -3.575 closest distance to " CB  ALA A 158 " =    1.758
peak=   -3.572 closest distance to " CG2 ILE A 263 " =    2.372
peak=   -3.565 closest distance to " CA  GLY A 133 " =    2.059
peak=   -3.552 closest distance to " O   HOH Z   9 " =    1.700
peak=   -3.550 closest distance to " CD1 LEU A 255 " =    2.916
peak=   -3.547 closest distance to " ND2 ASN A  60 " =    4.087
peak=   -3.539 closest distance to " O   PRO A 163 " =    1.989
peak=   -3.537 closest distance to " OD1 ASP A 171 " =    1.597
peak=   -3.535 closest distance to " O   VAL A 189 " =    2.609
peak=   -3.532 closest distance to " O   HOH Z 357 " =    2.059
peak=   -3.529 closest distance to " O   GLU A 152 " =    1.368
peak=   -3.528 closest distance to " OD1 ASP A 191 " =    1.726
peak=   -3.528 closest distance to " O   HOH Z 368 " =    1.711
peak=   -3.522 closest distance to " O   PHE A 218 " =    1.474
peak=   -3.515 closest distance to " O   HOH Z  52 " =    1.388
peak=   -3.515 closest distance to " O   HOH Z 174 " =    2.615
peak=   -3.511 closest distance to " CG2 THR A  18 " =    2.850
peak=   -3.503 closest distance to " NH2AARG A 275 " =    5.449
peak=   -3.498 closest distance to " O   HOH Z 191 " =    5.550
peak=   -3.498 closest distance to " O   HOH Z 394 " =    1.523
peak=   -3.491 closest distance to " O   HOH Z 275 " =    1.691
peak=   -3.478 closest distance to " O   ARG A 145 " =    1.480
peak=   -3.466 closest distance to " ND2 ASN A 187 " =    1.463
peak=   -3.466 closest distance to " NE2 GLN A 278 " =    1.676
peak=   -3.463 closest distance to " O   HOH Z 176 " =    0.776
peak=   -3.462 closest distance to " OH  TYR A 172 " =    1.818
peak=   -3.459 closest distance to " ND2 ASN A  45 " =    1.262
peak=   -3.456 closest distance to " O   HOH Z 426 " =    1.622
peak=   -3.446 closest distance to " O   HOH Z  11 " =    1.805
peak=   -3.444 closest distance to " OG  SER A  97 " =    2.219
peak=   -3.440 closest distance to " O   GLY A 203 " =    2.461
peak=   -3.437 closest distance to " O   HOH Z 152 " =    5.039
peak=   -3.437 closest distance to " OG BSER A 134 " =    1.798
peak=   -3.436 closest distance to " O   HOH Z 412 " =    4.503
peak=   -3.436 closest distance to " O   SER A  22 " =    2.538
peak=   -3.432 closest distance to " O   SER A 135 " =    1.461
peak=   -3.429 closest distance to " CA  GLY A 241 " =    3.231
peak=   -3.426 closest distance to " CB  ASP A 286 " =    2.134
peak=   -3.419 closest distance to " CD  GLN A  88 " =    0.876
peak=   -3.407 closest distance to " O   HOH Z 184 " =    1.785
peak=   -3.405 closest distance to " N   SER A 212 " =    1.941
peak=   -3.397 closest distance to " CB  ASN A  39 " =    2.316
peak=   -3.395 closest distance to " O   HOH Z 281 " =    2.673
peak=   -3.392 closest distance to " O   HOH Z 216 " =    1.309
peak=   -3.390 closest distance to " CE2 PHE A 218 " =    2.454
peak=   -3.388 closest distance to " O   HOH Z 429 " =    2.163
peak=   -3.382 closest distance to " CE2 PHE A  61 " =    2.714
peak=   -3.382 closest distance to " O   HOH Z 140 " =    1.410
peak=   -3.377 closest distance to " ND2 ASN A  45 " =    2.044
peak=   -3.374 closest distance to " CB  TYR A  15 " =    2.279
peak=   -3.365 closest distance to " OD1 ASN A 148 " =    1.507
peak=   -3.362 closest distance to " CA  ASP A 298 " =    1.096
peak=   -3.359 closest distance to " O   ALA A  34 " =    2.509
peak=   -3.356 closest distance to " OE1 GLN A  88 " =    1.124
peak=   -3.355 closest distance to " O   HOH Z  65 " =    1.266
peak=   -3.354 closest distance to " O   HOH Z 384 " =    2.883
peak=   -3.352 closest distance to " O   HOH Z 313 " =    1.919
peak=   -3.350 closest distance to " ND2 ASN A 285 " =    2.143
peak=   -3.344 closest distance to " CD  LYS A 289 " =    2.307
peak=   -3.344 closest distance to " CG  ARG A 269 " =    2.531
peak=   -3.341 closest distance to " O   HOH Z 166 " =    2.240
peak=   -3.339 closest distance to " O   ALA A 161 " =    1.626
peak=   -3.339 closest distance to " O   HOH Z 231 " =    1.212
peak=   -3.338 closest distance to " CB  PRO A  54 " =    2.525
peak=   -3.336 closest distance to " O   HOH Z  22 " =    2.417
peak=   -3.330 closest distance to " CD1 LEU A 101 " =    2.287
peak=   -3.327 closest distance to " O   ILE A  49 " =    1.757
peak=   -3.326 closest distance to " CB  ALA A   9 " =    2.436
peak=   -3.324 closest distance to " CG  PHE A 283 " =    2.716
peak=   -3.323 closest distance to " NH2 ARG A  79 " =    2.254
peak=   -3.321 closest distance to " CE1 PHE A  59 " =    2.066
peak=   -3.309 closest distance to " CG2 ILE A  20 " =    3.001
peak=   -3.308 closest distance to " CD2 HIS A 207 " =    2.246
peak=   -3.305 closest distance to " CB  ALA A  10 " =    2.279
peak=   -3.305 closest distance to " CA  GLY A 203 " =    2.410
peak=   -3.304 closest distance to " O   HOH Z 409 " =    5.977
peak=   -3.302 closest distance to " CG  LEU A 167 " =    0.938
peak=   -3.295 closest distance to " O   HOH Z 295 " =    1.679
peak=   -3.289 closest distance to " CE3 TRP A 274 " =    2.343
peak=   -3.285 closest distance to " CG  GLU A 277 " =    1.308
peak=   -3.283 closest distance to " O   HOH Z 147 " =    1.795
peak=   -3.282 closest distance to " CB  GLN A  11 " =    1.718
peak=   -3.281 closest distance to " O   GLY A  17 " =    1.164
peak=   -3.279 closest distance to " O   HOH Z 211 " =    1.210
peak=   -3.278 closest distance to " O   HOH Z 318 " =    1.941
peak=   -3.278 closest distance to " O   HOH Z 118 " =    1.562
peak=   -3.278 closest distance to " CB  PRO A 163 " =    2.518
peak=   -3.270 closest distance to " O   TYR A 186 " =    1.724
peak=   -3.270 closest distance to " C   LEU A 222 " =    0.800
peak=   -3.254 closest distance to " O   VAL A 189 " =    1.681
peak=   -3.251 closest distance to " CD  ARG A  79 " =    1.096
peak=   -3.246 closest distance to " CB  ASP A 132 " =    2.357
peak=   -3.245 closest distance to " OXT GLY A 302 " =    3.194
peak=   -3.238 closest distance to " C   PHE A  59 " =    1.246
peak=   -3.238 closest distance to " O   ALA A 292 " =    2.155
peak=   -3.238 closest distance to " NE2 GLN A 194 " =    1.858
peak=   -3.236 closest distance to " C   ALA A 114 " =    2.363
peak=   -3.235 closest distance to " CB  ALA A 114 " =    2.563
peak=   -3.233 closest distance to " O   HOH Z 252 " =    4.062
peak=   -3.232 closest distance to " CG  LEU A  83 " =    1.913
peak=   -3.232 closest distance to " OG  SER A  87 " =    1.297
peak=   -3.227 closest distance to " O   HOH Z 100 " =    1.238
peak=   -3.225 closest distance to " O   PRO A 198 " =    1.348
peak=   -3.225 closest distance to " O   HOH Z  10 " =    1.455
peak=   -3.224 closest distance to " O   ALA A 180 " =    1.149
peak=   -3.224 closest distance to " CA  GLY A 241 " =    2.890
peak=   -3.216 closest distance to " OH  TYR A 247 " =    2.176
peak=   -3.212 closest distance to " OD2 ASP A 171 " =    2.248
peak=   -3.211 closest distance to " NH2BARG A 275 " =    1.901
peak=   -3.204 closest distance to " O   HOH Z 421 " =    2.909
peak=   -3.203 closest distance to " CB  ALA A 100 " =    2.314
peak=   -3.200 closest distance to " OD2 ASP A 171 " =    1.782
peak=   -3.196 closest distance to " O   PRO A 243 " =    2.498
peak=   -3.196 closest distance to " O   HOH Z  63 " =    2.106
peak=   -3.191 closest distance to " O   HOH Z 145 " =    1.484
peak=   -3.180 closest distance to " ND2BASN A 224 " =    1.736
peak=   -3.178 closest distance to " CB  ALA A 131 " =    2.089
peak=   -3.178 closest distance to " CB  CYS A 254 " =    2.148
peak=   -3.175 closest distance to " CE  LYS A  76 " =    2.739
peak=   -3.167 closest distance to " O   HOH Z 191 " =    3.238
peak=   -3.165 closest distance to " O   HOH Z 377 " =    0.857
peak=   -3.160 closest distance to " CB  ALA A 291 " =    1.929
peak=   -3.151 closest distance to " O   HOH Z 134 " =    3.675
peak=   -3.149 closest distance to " CD1 TRP A  70 " =    1.092
peak=   -3.148 closest distance to " O   HOH Z 348 " =    2.288
peak=   -3.148 closest distance to " O   HOH Z 219 " =    4.430
peak=   -3.143 closest distance to " O   HOH Z  28 " =    1.876
peak=   -3.141 closest distance to " CE3 TRP A 150 " =    2.396
peak=   -3.141 closest distance to " O   HOH Z 390 " =    2.387
peak=   -3.139 closest distance to " CG1 VAL A 257 " =    2.262
peak=   -3.132 closest distance to " CB  ALA A 248 " =    2.420
peak=   -3.129 closest distance to " O   HOH Z 189 " =    2.041
peak=   -3.125 closest distance to " O   LYS A 181 " =    2.847
peak=   -3.118 closest distance to " O   HOH Z 134 " =    3.472
peak=   -3.114 closest distance to " OG  SER A  63 " =    1.204
peak=   -3.113 closest distance to " O   GLN A 240 " =    2.399
peak=   -3.105 closest distance to " CB  PHE A 130 " =    1.215
peak=   -3.102 closest distance to " CG2 VAL A 189 " =    1.955
peak=   -3.101 closest distance to " CD2 TYR A 293 " =    2.120
peak=   -3.101 closest distance to " OE1 GLN A 183 " =    1.616
peak=   -3.099 closest distance to " O   HOH Z 283 " =    5.625
peak=   -3.095 closest distance to " CG  PRO A 163 " =    2.590
peak=   -3.090 closest distance to " CA  SER A  62 " =    2.616
peak=   -3.083 closest distance to " O   HOH Z 108 " =    1.536
peak=   -3.082 closest distance to " O   HOH Z 253 " =    3.984
peak=   -3.071 closest distance to " CG1 VAL A 197 " =    2.314
peak=   -3.064 closest distance to " CA  GLY A 133 " =    2.275
peak=   -3.062 closest distance to " CG2 ILE A 151 " =    2.518
peak=   -3.053 closest distance to " CG  ARG A 269 " =    2.834
peak=   -3.038 closest distance to " O   GLN A 240 " =    1.877
peak=   -3.005 closest distance to " CA  ASN A 110 " =    2.436

================= 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    :  0.4354 0.4313   6.244389e+00   6.224998e+00
   1_bss:  0.4255 0.4259   6.236622e+00   6.215390e+00
   1_xyz:  0.2600 0.2932   5.845525e+00   5.931330e+00
   1_adp:  0.2343 0.3043   5.792181e+00   5.965742e+00
   1_occ:  0.2341 0.3043   5.791746e+00   5.965800e+00
   2_bss:  0.2316 0.3024   5.791072e+00   5.964470e+00
   2_xyz:  0.1671 0.2245   5.495711e+00   5.709285e+00
   2_adp:  0.1522 0.2029   5.406487e+00   5.613160e+00
   2_occ:  0.1521 0.2025   5.405576e+00   5.612896e+00
   3_bss:  0.1521 0.2022   5.403595e+00   5.610441e+00
   3_xyz:  0.1258 0.1735   5.241629e+00   5.473105e+00
   3_adp:  0.1208 0.1677   5.208039e+00   5.442783e+00
   3_occ:  0.1207 0.1676   5.207950e+00   5.442795e+00
   4_bss:  0.1208 0.1672   5.206018e+00   5.439684e+00
   4_xyz:  0.1158 0.1622   5.173485e+00   5.414266e+00
   4_adp:  0.1141 0.1620   5.167554e+00   5.414020e+00
   4_occ:  0.1141 0.1620   5.167611e+00   5.414217e+00
   5_bss:  0.1141 0.1620   5.167612e+00   5.414284e+00
   5_xyz:  0.1145 0.1627   5.173358e+00   5.420202e+00
   5_adp:  0.1144 0.1621   5.172432e+00   5.419454e+00
   5_occ:  0.1143 0.1621   5.172420e+00   5.419586e+00
   5_bss:  0.1143 0.1621   5.172475e+00   5.419616e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.323  54.969  -2.187   0.747   3.267   0.000   0.000   0.000
   1_xyz:  0.323  54.969  -2.187   0.747   3.267   0.000   0.000   0.000
   1_adp:  0.323  54.969  -2.187   0.747   3.267   0.000   0.000   0.000
   1_occ:  0.323  54.969  -2.187   0.747   3.267   0.000   0.000   0.000
   2_bss:  0.350  83.511  -2.215  -1.435   0.757  -0.000   0.000   0.000
   2_xyz:  0.350  83.511  -2.215  -1.435   0.757  -0.000   0.000   0.000
   2_adp:  0.350  83.511  -2.215  -1.435   0.757  -0.000   0.000   0.000
   2_occ:  0.350  83.511  -2.215  -1.435   0.757  -0.000   0.000   0.000
   3_bss:  0.340  80.000  -2.251  -2.180  -0.148  -0.000  -0.000  -0.000
   3_xyz:  0.340  80.000  -2.251  -2.180  -0.148  -0.000  -0.000  -0.000
   3_adp:  0.340  80.000  -2.251  -2.180  -0.148  -0.000  -0.000  -0.000
   3_occ:  0.340  80.000  -2.251  -2.180  -0.148  -0.000  -0.000  -0.000
   4_bss:  0.325  66.547  -2.397  -2.530  -0.512  -0.000  -0.000  -0.000
   4_xyz:  0.325  66.547  -2.397  -2.530  -0.512  -0.000  -0.000  -0.000
   4_adp:  0.325  66.547  -2.397  -2.530  -0.512  -0.000  -0.000  -0.000
   4_occ:  0.325  66.547  -2.397  -2.530  -0.512  -0.000  -0.000  -0.000
   5_bss:  0.318  60.684  -2.276  -2.513  -0.507  -0.000  -0.000  -0.000
   5_xyz:  0.318  60.684  -2.276  -2.513  -0.507  -0.000  -0.000  -0.000
   5_adp:  0.318  60.684  -2.276  -2.513  -0.507  -0.000  -0.000  -0.000
   5_occ:  0.318  60.684  -2.276  -2.513  -0.507  -0.000  -0.000  -0.000
   5_bss:  0.318  60.673  -2.148  -2.419  -0.388  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  50.478 0.5146  0.6802    56568.429
   1_bss:  49.633 0.5238  0.7118    54481.140
   1_xyz:  28.967 0.7702  0.9696    21735.222
   1_adp:  30.796 0.7487  0.9483    23799.901
   1_occ:  30.820 0.7483  0.9475    23782.821
   2_bss:  30.647 0.7506  0.9017    23764.572
   2_xyz:  22.053 0.8401  0.9776    12648.995
   2_adp:  19.230 0.8688  0.9904    10436.436
   2_occ:  19.223 0.8688  0.9900    10409.764
   3_bss:  19.141 0.8695  0.9711    10343.321
   3_xyz:  15.833 0.8993  0.9851     7554.335
   3_adp:  15.135 0.9057  0.9827     7153.398
   3_occ:  15.138 0.9057  0.9826     7152.611
   4_bss:  15.090 0.9059  0.9729     7085.152
   4_xyz:  14.417 0.9117  0.9754     6656.679
   4_adp:  14.375 0.9122  0.9706     6631.542
   4_occ:  14.381 0.9122  0.9705     6633.429
   5_bss:  14.385 0.9121  0.9720     6633.393
   5_xyz:  14.533 0.9110  0.9707     6754.537
   5_adp:  14.491 0.9113  0.9649     6738.705
   5_occ:  14.494 0.9113  0.9648     6737.768
   5_bss:  14.497 0.9113  0.9683     6738.911
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.112   1.6647e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.112   1.6647e-01
   1_xyz:   1.469  0.012  0.100 16.296  0.006  4.113   1.2019e-01
   1_adp:   1.469  0.012  0.100 16.296  0.006  4.113   1.2019e-01
   1_occ:   1.469  0.012  0.100 16.296  0.006  4.113   1.2019e-01
   2_bss:   1.469  0.012  0.100 16.296  0.006  4.113   1.2019e-01
   2_xyz:   1.091  0.008  0.076 14.854  0.004  4.127   6.7754e-02
   2_adp:   1.091  0.008  0.076 14.854  0.004  4.127   6.7754e-02
   2_occ:   1.091  0.008  0.076 14.854  0.004  4.127   6.7754e-02
   3_bss:   1.091  0.008  0.076 14.854  0.004  4.127   6.7754e-02
   3_xyz:   1.104  0.010  0.080 15.011  0.004  4.127   7.2494e-02
   3_adp:   1.104  0.010  0.080 15.011  0.004  4.127   7.2494e-02
   3_occ:   1.104  0.010  0.080 15.011  0.004  4.127   7.2494e-02
   4_bss:   1.104  0.010  0.080 15.011  0.004  4.127   7.2494e-02
   4_xyz:   1.060  0.009  0.079 14.822  0.004  4.132   6.7691e-02
   4_adp:   1.060  0.009  0.079 14.822  0.004  4.132   6.7691e-02
   4_occ:   1.060  0.009  0.079 14.822  0.004  4.132   6.7691e-02
   5_bss:   1.060  0.009  0.079 14.822  0.004  4.132   6.7691e-02
   5_xyz:   0.990  0.008  0.075 14.575  0.003  4.133   5.9295e-02
   5_adp:   0.990  0.008  0.075 14.575  0.003  4.133   5.9295e-02
   5_occ:   0.990  0.008  0.075 14.575  0.003  4.133   5.9295e-02
   5_bss:   0.990  0.008  0.075 14.575  0.003  4.133   5.9295e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.806   2.4212e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.806   2.4212e-01
   1_xyz:   8.686  0.077  0.315 83.663  0.049  1.980   1.1594e-01
   1_adp:   8.686  0.077  0.315 83.663  0.049  1.980   1.1594e-01
   1_occ:   8.686  0.077  0.315 83.663  0.049  1.980   1.1594e-01
   2_bss:   8.686  0.077  0.315 83.663  0.049  1.980   1.1594e-01
   2_xyz:   7.591  0.056  0.249 81.394  0.031  2.310   6.2179e-02
   2_adp:   7.591  0.056  0.249 81.394  0.031  2.310   6.2179e-02
   2_occ:   7.591  0.056  0.249 81.394  0.031  2.310   6.2179e-02
   3_bss:   7.591  0.056  0.249 81.394  0.031  2.310   6.2179e-02
   3_xyz:   7.792  0.053  0.267 82.226  0.029  2.318   5.6029e-02
   3_adp:   7.792  0.053  0.267 82.226  0.029  2.318   5.6029e-02
   3_occ:   7.792  0.053  0.267 82.226  0.029  2.318   5.6029e-02
   4_bss:   7.792  0.053  0.267 82.226  0.029  2.318   5.6029e-02
   4_xyz:   7.478  0.048  0.256 83.577  0.031  2.328   4.9556e-02
   4_adp:   7.478  0.048  0.256 83.577  0.031  2.328   4.9556e-02
   4_occ:   7.478  0.048  0.256 83.577  0.031  2.328   4.9556e-02
   5_bss:   7.478  0.048  0.256 83.577  0.031  2.328   4.9556e-02
   5_xyz:   7.506  0.040  0.235 83.599  0.030  2.368   4.2639e-02
   5_adp:   7.506  0.040  0.235 83.599  0.030  2.368   4.2639e-02
   5_occ:   7.506  0.040  0.235 83.599  0.030  2.368   4.2639e-02
   5_bss:   7.506  0.040  0.235 83.599  0.030  2.368   4.2639e-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: 105.99   0.00  18.44  85.55   0.00  13.62 105.99   1.29  44.72
   1_occ: 105.99   0.00  18.44  85.55   0.00  13.62 105.99   1.29  44.72
   2_bss: 105.99   0.00  18.44  85.55   0.00  13.62 105.99   1.29  44.72
   2_xyz: 105.99   0.00  18.44  85.55   0.00  13.62 105.99   1.29  44.72
   2_adp:  99.40   0.00  17.74  83.94   0.00  13.04  99.40   5.03  43.34
   2_occ:  99.40   0.00  17.74  83.94   0.00  13.04  99.40   5.03  43.34
   3_bss:  99.40   0.00  17.74  83.94   0.00  13.04  99.40   5.03  43.34
   3_xyz:  99.40   0.00  17.74  83.94   0.00  13.04  99.40   5.03  43.34
   3_adp:  96.15   0.58  17.51  84.80   0.58  12.90  96.15   3.24  42.63
   3_occ:  96.15   0.58  17.51  84.80   0.58  12.90  96.15   3.24  42.63
   4_bss:  96.15   0.58  17.51  84.80   0.58  12.90  96.15   3.24  42.63
   4_xyz:  96.15   0.58  17.51  84.80   0.58  12.90  96.15   3.24  42.63
   4_adp:  94.29   0.26  17.47  89.10   0.26  12.89  94.29   2.09  42.41
   4_occ:  94.29   0.26  17.47  89.10   0.26  12.89  94.29   2.09  42.41
   5_bss:  94.29   0.26  17.47  89.10   0.26  12.89  94.29   2.09  42.41
   5_xyz:  94.29   0.26  17.47  89.10   0.26  12.89  94.29   2.09  42.41
   5_adp:  91.76   0.38  17.11  89.48   0.38  12.70  91.76   3.53  41.11
   5_occ:  91.76   0.38  17.11  89.48   0.38  12.70  91.76   3.53  41.11
   5_bss:  91.75   0.36  17.10  89.47   0.36  12.69  91.75   3.52  41.10
------------------------------------------------------------------------
 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:    1.401    0.025    0.478
   1_adp:    1.401    0.025    0.478
   1_occ:    1.401    0.025    0.478
   2_bss:    1.401    0.025    0.478
   2_xyz:    1.239    0.039    0.567
   2_adp:    1.239    0.039    0.567
   2_occ:    1.239    0.039    0.567
   3_bss:    1.239    0.039    0.567
   3_xyz:    1.342    0.084    0.631
   3_adp:    1.342    0.084    0.631
   3_occ:    1.342    0.084    0.631
   4_bss:    1.342    0.084    0.631
   4_xyz:    1.545    0.062    0.647
   4_adp:    1.545    0.062    0.647
   4_occ:    1.545    0.062    0.647
   5_bss:    1.545    0.062    0.647
   5_xyz:    1.618    0.081    0.659
   5_adp:    1.618    0.081    0.659
   5_occ:    1.618    0.081    0.659
   5_bss:    1.618    0.081    0.659
------------------------------------------------------------------------

CPU time actual refinement: 330.20


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_878/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_878/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_878/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_878/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_878/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 330.04 
  Macro-tasks:
    bulk solvent and scale       = 47.38  
    individual site refinement   = 131.04 
    weights calculation          = 30.15  
    collect and process          = 6.61   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 215.30 
  Micro-tasks:
    mask                            = 1.74   
    f_calc                          = 100.40 
    alpha_beta                      = 8.40   
    target                          = 1.15   
    gradients_wrt_atomic_parameters = 109.09 
    fmodel                         = 8.25   
    r_factors                      = 0.24   
    phase_errors                   = 10.83  
    foms                           = 0.21   
    TOTAL for micro-tasks          = 240.31 
NUMBER OF MASK CALCS=  4
Time per interpreted Python bytecode instruction: 4.675 micro seconds
Total CPU time: 5.73 minutes
from_scatterers_fft:    636 calls, 99.96 s
gradients_fft:          581 calls, 95.95 s

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

# Date 2008-01-16 Time 05:53:07 PST -0800 (1200491587.49 s)
Start R-work = 0.4354, R-free = 0.4313 (no bulk solvent and anisotropic scale)
Final R-work = 0.1365, R-free = 0.1803 (no bulk solvent and anisotropic scale)

Start R-work = 0.4255, R-free = 0.4259
Final R-work = 0.1143, R-free = 0.1621