# Date 2008-01-16 Time 02:41:15 PST -0800 (1200480075.67 s)
#phil __OFF__

Command line arguments: "../935.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = sunbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 30215
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 935

-------------------------------------------------------------------------------
  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.modify_start_model.adp.set_b_iso = 10

  refinement.modify_start_model.sites.shake = 0.5

  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.9525, 47.6339, 84.2302, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.29, per 1000 atoms: 1.17


================================== 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, 47.6339, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9961 1.95151
Completeness in resolution range: 0.916916
Completeness with d_max=infinity: 0.91422

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9961
                             d_min =   1.9515

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, 47.6339, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9961 1.95151
Completeness in resolution range: 0.916916
Completeness with d_max=infinity: 0.91422

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9965 -  4.1770 [2243/2272]  2020   223   9.9%
  bin  2:  4.1770 -  3.3273 [2147/2170]  1931   216  10.1%
  bin  3:  3.3273 -  2.9102 [2114/2139]  1901   213  10.1%
  bin  4:  2.9102 -  2.6457 [2104/2121]  1897   207   9.8%
  bin  5:  2.6457 -  2.4569 [2088/2131]  1883   205   9.8%
  bin  6:  2.4569 -  2.3126 [2086/2114]  1878   208  10.0%
  bin  7:  2.3126 -  2.1972 [2071/2107]  1859   212  10.2%
  bin  8:  2.1972 -  2.1018 [2054/2096]  1850   204   9.9%
  bin  9:  2.1018 -  2.0211 [2037/2106]  1831   206  10.1%
  bin 10:  2.0211 -  1.9515 [ 645/2108]   580    65  10.1%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_935/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.47 -     2.15: 20
        2.15 -     2.84: 1046
        2.84 -     3.53: 4404
        3.53 -     4.21: 9309
        4.21 -     4.90: 13580
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.465 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 113 " - " O   HOH Z 350 "  1.580 3.040 -x+1/2,-y+1,z+1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.674 3.120 -x+1/2,-y+1,z-1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.682 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.686 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28354 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 =====================

Setting all isotropic ADP = 10.000: selected atoms: all (2823)
Shaking sites (RMS = 0.500): selected atoms: all (2823)

==================== 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/trial/run_935/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_935/model_refine_001.geo

CPU time processing inputs: 9.52


============================ 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 47.63395 84.23025 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
  modify_start_model {
    adp {
      set_b_iso = 10
    }
    sites {
      shake = 0.5
    }
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4943   r_free= 0.4924   ksol= 0.00   Bsol= 0.00   scale= 0.782    |
|                                                                             |
| 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:   0.86 A                  |
| x-ray target function (ml) for work reflections: 6.297133                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6593 0.99   1458  165 0.4063 0.4048      6.6281      6.6111|
|  2:  4.6593 -  3.7168 0.99   1393  151 0.4168 0.4382       6.823      6.8947|
|  3:  3.7168 -  3.2524 0.99   1376  152 0.4651 0.4135      6.6884      6.6779|
|  4:  3.2524 -  2.9575 0.99   1360  151 0.4799 0.4863      6.5252      6.5194|
|  5:  2.9575 -  2.7470 0.99   1357  152 0.5201 0.5495      6.3716       6.366|
|  6:  2.7470 -  2.5859 0.99   1348  156 0.5203 0.5112       6.284      6.2053|
|  7:  2.5859 -  2.4569 0.98   1340  137 0.5275 0.4436      6.2575      6.1676|
|  8:  2.4569 -  2.3504 0.98   1336  149 0.5479 0.5550      6.1557      6.2036|
|  9:  2.3504 -  2.2602 0.99   1332  154 0.5508 0.5459      6.1457       6.129|
| 10:  2.2602 -  2.1825 0.98   1342  149 0.5284 0.5320      6.0795      6.1254|
| 11:  2.1825 -  2.1144 0.97   1318  141 0.5307 0.5461      6.0327      5.9911|
| 12:  2.1144 -  2.0542 0.98   1318  147 0.5620 0.5562       5.937      5.9912|
| 13:  2.0542 -  2.0002 0.80   1070  127 0.5452 0.5565      5.8809      5.8294|
| 14:  2.0002 -  1.9515 0.20    282   28 0.5569 0.5798      5.7911      5.7771|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9965 -  4.6593  1458   165  0.68  35.82   0.79     0.71      76848.54|
|  2:  4.6593 -  3.7168  1393   151  0.67  38.17   0.87     0.74     118522.16|
|  3:  3.7168 -  3.2524  1376   152  0.54  48.84   0.81     0.66     131756.37|
|  4:  3.2524 -  2.9575  1360   151  0.43  57.58   0.79     0.54     118293.88|
|  5:  2.9575 -  2.7470  1357   152  0.34  64.11   0.72     0.44      94693.10|
|  6:  2.7470 -  2.5859  1348   156  0.36  62.81   0.72     0.43      74997.95|
|  7:  2.5859 -  2.4569  1340   137  0.37  62.43   0.73     0.43      64871.25|
|  8:  2.4569 -  2.3504  1336   149  0.32  65.91   0.70     0.39      61248.90|
|  9:  2.3504 -  2.2602  1332   154  0.23  72.54   0.73     0.29      61203.51|
| 10:  2.2602 -  2.1825  1342   149  0.16  77.86   0.74     0.20      59561.89|
| 11:  2.1825 -  2.1144  1318   141  0.13  80.14   0.78     0.17      55257.81|
| 12:  2.1144 -  2.0542  1318   147  0.12  81.33   0.71     0.16      50813.89|
| 13:  2.0542 -  2.0002  1070   127  0.08  83.78   0.72     0.11      43796.29|
| 14:  2.0002 -  1.9515   282    28  0.08  83.72   0.67     0.11      38018.54|
|alpha:            min =        0.11 max =            0.74 mean =         0.41|
|beta:             min =    38018.54 max =       131756.37 mean =     78078.03|
|figures of merit: min =        0.00 max =            1.00 mean =         0.35|
|phase err.(work): min =        0.00 max =           90.00 mean =        63.61|
|phase err.(test): min =        0.00 max =           89.99 mean =        63.83|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 18.088713             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 81.914   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.757204              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.528   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.140:   597 |   0.009 -   7.457:   713 |  1.157 -  1.532:        6 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.532 -  1.906:       19 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.906 -  2.280:      167 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  2.280 -  2.654:      669 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.654 -  3.029:     1447 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  3.029 -  3.403:     2601 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.403 -  3.777:     3943 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.777 -  4.151:     5062 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.151 -  4.526:     6667 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.526 -  4.900:     7849 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.414    1.400  0.000 |     454.651 |              |
|     angle |     3299 |  24.226   74.492  0.009 |     193.752 |              |
| chirality |      348 |   2.119    6.404  0.009 |     112.240 |       53.589 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.091    4.900  1.157 |       2.172 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.871)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      10.00   10.00   10.00    None  None   None       |
|    all(noH): 2823   0      10.00   10.00   10.00    None  None   None       |
|    Sol.    : 438    0      10.00   10.00   10.00    None  None   None       |
|    Mac.    : 2385   0      10.00   10.00   10.00    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:    10.000 -  10.000: 2823   |   5:    10.000 -  10.000:    0        |
|      1:    10.000 -  10.000:    0   |   6:    10.000 -  10.000:    0        |
|      2:    10.000 -  10.000:    0   |   7:    10.000 -  10.000:    0        |
|      3:    10.000 -  10.000:    0   |   8:    10.000 -  10.000:    0        |
|      4:    10.000 -  10.000:    0   |   9:    10.000 -  10.000:    0        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

                ----------Modify initial isotropic ADP----------               

Randomizing
|-ADP statistics (Wilson B = 11.871)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.01    19.99   9.86     None  None   None       |
|    all(noH): 2823   0      0.01    19.99   9.86     None  None   None       |
|    Sol.    : 438    0      0.06    19.99   10.10    None  None   None       |
|    Mac.    : 2385   0      0.01    19.98   9.82     None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.008 -   2.007:  301   |   5:    10.002 -  12.000:  285        |
|      1:     2.007 -   4.006:  276   |   6:    12.000 -  13.999:  292        |
|      2:     4.006 -   6.004:  309   |   7:    13.999 -  15.998:  289        |
|      3:     6.004 -   8.003:  285   |   8:    15.998 -  17.996:  266        |
|      4:     8.003 -  10.002:  251   |   9:    17.996 -  19.995:  269        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4986   r_free= 0.4991   ksol= 0.00   Bsol= 0.00   scale= 0.754    |
|                                                                             |
| 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:   0.89 A                  |
| x-ray target function (ml) for work reflections: 6.298080                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4868   r_free= 0.4813   ksol= 0.30   Bsol= 20.00   scale= 0.964   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.52,9.27,8.19,0.00,0.00,0.00); trace/3= 7.99                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.91 A                  |
| x-ray target function (ml) for work reflections: 6.204469                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 14.202507             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.873   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.392055              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.102   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4868      final r-factor (work) = 0.4284          |
| start r-factor (free) = 0.4813      final r-factor (free) = 0.4534          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 98.2792 = 14.20 * 0.50 * 6.2933 + 1.00 * 53.5889                            |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 43.7392 = 14.20 * 0.50 * 6.1382 + 1.00 * 0.1500                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4284      final r-factor (work) = 0.3913          |
| start r-factor (free) = 0.4534      final r-factor (free) = 0.4456          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.5595 = 1.39 * 1.00 * 6.1382 + 1.00 * 0.0147                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.6235 = 1.39 * 1.00 * 6.1813 + 1.00 * 0.0188                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.871)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    118.73  15.31    None  None   None       |
|    all(noH): 2823   0      0.00    118.73  15.31    None  None   None       |
|    Sol.    : 438    0      0.00    118.73  27.63    None  None   None       |
|    Mac.    : 2385   0      0.00    89.38   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 -  11.873: 1384   |   5:    59.364 -  71.237:   16        |
|      1:    11.873 -  23.746:  885   |   6:    71.237 -  83.109:   14        |
|      2:    23.746 -  35.618:  337   |   7:    83.109 -  94.982:    5        |
|      3:    35.618 -  47.491:  130   |   8:    94.982 - 106.855:    0        |
|      4:    47.491 -  59.364:   50   |   9:   106.855 - 118.728:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3913 r_free = 0.4456             target_work(ml) = 6.171         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3908 r_free = 0.4462             target_work(ml) = 6.171         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3908   r_free= 0.4462   ksol= 0.30   Bsol= 20.00   scale= 1.095   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (6.52,9.27,8.19,0.00,0.00,0.00); trace/3= 7.99                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.71 A                  |
| x-ray target function (ml) for work reflections: 6.171218                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3890   r_free= 0.4418   ksol= 0.31   Bsol= 43.56   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.09,5.72,5.35,0.00,0.00,0.00); trace/3= 4.72                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.70 A                  |
| x-ray target function (ml) for work reflections: 6.171810                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.689717              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 101.205  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.707828              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 127.047  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3890      final r-factor (work) = 0.3220          |
| start r-factor (free) = 0.4418      final r-factor (free) = 0.3837          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.0799 = 9.69 * 0.50 * 6.1777 + 1.00 * 0.1497                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 29.6409 = 9.69 * 0.50 * 6.0989 + 1.00 * 0.0927                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3220      final r-factor (work) = 0.3048          |
| start r-factor (free) = 0.3837      final r-factor (free) = 0.3737          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.3354 = 0.71 * 1.00 * 6.0989 + 1.00 * 0.0184                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.2869 = 0.71 * 1.00 * 6.0153 + 1.00 * 0.0292                               |
|-----------------------------------------------------------------------------|
| number of iterations = 13      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.871)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    115.52  15.59    None  None   None       |
|    all(noH): 2823   0      0.00    115.52  15.59    None  None   None       |
|    Sol.    : 438    0      0.00    115.52  31.66    None  None   None       |
|    Mac.    : 2385   0      0.00    85.66   12.64    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 -  11.552: 1412   |   5:    57.758 -  69.310:   17        |
|      1:    11.552 -  23.103:  771   |   6:    69.310 -  80.861:   13        |
|      2:    23.103 -  34.655:  384   |   7:    80.861 -  92.413:    4        |
|      3:    34.655 -  46.207:  160   |   8:    92.413 - 103.965:    0        |
|      4:    46.207 -  57.758:   60   |   9:   103.965 - 115.516:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3048 r_free = 0.3737             target_work(ml) = 6.002         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       13 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3046 r_free = 0.3729             target_work(ml) = 6.001         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3046   r_free= 0.3729   ksol= 0.31   Bsol= 43.56   scale= 1.070   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (3.09,5.72,5.35,0.00,0.00,0.00); trace/3= 4.72                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.46 A                  |
| x-ray target function (ml) for work reflections: 6.000996                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3023   r_free= 0.3704   ksol= 0.31   Bsol= 43.56   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.43,2.92,2.70,0.00,0.00,0.00); trace/3= 2.35                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.47 A                  |
| x-ray target function (ml) for work reflections: 6.001054                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 8.043001              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 103.974  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.641501              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 93.631   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3023      final r-factor (work) = 0.2273          |
| start r-factor (free) = 0.3704      final r-factor (free) = 0.2854          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 24.2871 = 8.04 * 0.50 * 6.0163 + 1.00 * 0.0927                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 23.8354 = 8.04 * 0.50 * 5.9047 + 1.00 * 0.0897                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2273      final r-factor (work) = 0.2032          |
| start r-factor (free) = 0.2854      final r-factor (free) = 0.2636          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.8117 = 0.64 * 1.00 * 5.9047 + 1.00 * 0.0238                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.6766 = 0.64 * 1.00 * 5.7126 + 1.00 * 0.0120                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.871)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    110.28  15.54    None  None   None       |
|    all(noH): 2823   0      0.00    110.28  15.54    None  None   None       |
|    Sol.    : 438    0      3.25    110.28  37.75    None  None   None       |
|    Mac.    : 2385   0      0.00    84.59   11.46    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 -  11.028: 1513   |   5:    55.139 -  66.167:   43        |
|      1:    11.028 -  22.056:  706   |   6:    66.167 -  77.194:   12        |
|      2:    22.056 -  33.083:  231   |   7:    77.194 -  88.222:    6        |
|      3:    33.083 -  44.111:  185   |   8:    88.222 -  99.250:    0        |
|      4:    44.111 -  55.139:  125   |   9:    99.250 - 110.278:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2032 r_free = 0.2636             target_work(ml) = 5.673         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2029 r_free = 0.2635             target_work(ml) = 5.672         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2029   r_free= 0.2635   ksol= 0.31   Bsol= 43.56   scale= 1.040   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.43,2.92,2.70,0.00,0.00,0.00); trace/3= 2.35                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.671839                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2022   r_free= 0.2624   ksol= 0.32   Bsol= 43.56   scale= 1.004   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.46,1.53,1.03,0.00,0.00,0.00); trace/3= 1.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.29 A                  |
| x-ray target function (ml) for work reflections: 5.670052                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.841470              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.539  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.486577              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 143.957  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2022      final r-factor (work) = 0.1597          |
| start r-factor (free) = 0.2624      final r-factor (free) = 0.2119          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.0703 = 3.84 * 0.50 * 5.7168 + 1.00 * 0.0897                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.7901 = 3.84 * 0.50 * 5.5840 + 1.00 * 0.0647                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1597      final r-factor (work) = 0.1463          |
| start r-factor (free) = 0.2119      final r-factor (free) = 0.2014          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.3131 = 1.49 * 1.00 * 5.5840 + 1.00 * 0.0120                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 8.0698 = 1.49 * 1.00 * 5.4187 + 1.00 * 0.0144                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.871)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    111.69  16.15    None  None   None       |
|    all(noH): 2823   0      0.00    111.69  16.15    None  None   None       |
|    Sol.    : 438    0      3.50    96.75   43.60    None  None   None       |
|    Mac.    : 2385   0      0.00    111.69  11.11    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 -  11.169: 1618   |   5:    55.845 -  67.014:   69        |
|      1:    11.169 -  22.338:  657   |   6:    67.014 -  78.183:   43        |
|      2:    22.338 -  33.507:  161   |   7:    78.183 -  89.352:   22        |
|      3:    33.507 -  44.676:  126   |   8:    89.352 - 100.521:    7        |
|      4:    44.676 -  55.845:  118   |   9:   100.521 - 111.690:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1463 r_free = 0.2014             target_work(ml) = 5.389         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1461 r_free = 0.2010             target_work(ml) = 5.389         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1461   r_free= 0.2010   ksol= 0.32   Bsol= 43.56   scale= 1.013   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.46,1.53,1.03,0.00,0.00,0.00); trace/3= 1.01                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.388698                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1463   r_free= 0.2015   ksol= 0.31   Bsol= 43.56   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.22,1.01,0.68,0.00,0.00,0.00); trace/3= 0.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.390371                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.036560              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 119.288  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.229492              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 131.323  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1463      final r-factor (work) = 0.1264          |
| start r-factor (free) = 0.2015      final r-factor (free) = 0.1768          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.0043 = 4.04 * 0.50 * 5.4203 + 1.00 * 0.0647                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.8395 = 4.04 * 0.50 * 5.3342 + 1.00 * 0.0735                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1264      final r-factor (work) = 0.1248          |
| start r-factor (free) = 0.1768      final r-factor (free) = 0.1704          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.2385 = 0.23 * 1.00 * 5.3342 + 1.00 * 0.0143                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.2198 = 0.23 * 1.00 * 5.2628 + 1.00 * 0.0121                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.871)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    108.07  15.03    None  None   None       |
|    all(noH): 2823   0      0.00    108.07  15.03    None  None   None       |
|    Sol.    : 438    0      3.12    87.51   39.45    None  None   None       |
|    Mac.    : 2385   0      0.00    108.07  10.55    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 -  10.807: 1645   |   5:    54.037 -  64.844:   67        |
|      1:    10.807 -  21.615:  661   |   6:    64.844 -  75.652:   28        |
|      2:    21.615 -  32.422:  160   |   7:    75.652 -  86.459:   11        |
|      3:    32.422 -  43.229:  143   |   8:    86.459 -  97.266:    5        |
|      4:    43.229 -  54.037:  101   |   9:    97.266 - 108.074:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1248 r_free = 0.1704             target_work(ml) = 5.244         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1246 r_free = 0.1700             target_work(ml) = 5.243         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       10 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1246   r_free= 0.1700   ksol= 0.31   Bsol= 43.56   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.22,1.01,0.68,0.00,0.00,0.00); trace/3= 0.64                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.243117                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6593 0.99   1458  165 0.0951 0.1243      5.3596      5.5568|
|  2:  4.6593 -  3.7168 0.99   1393  151 0.0890 0.1178      5.4564      5.6999|
|  3:  3.7168 -  3.2524 0.99   1376  152 0.1165 0.1751      5.5432      5.9292|
|  4:  3.2524 -  2.9575 0.99   1360  151 0.1430 0.1652      5.5505      5.6862|
|  5:  2.9575 -  2.7470 0.99   1357  152 0.1502 0.1786      5.4314      5.5955|
|  6:  2.7470 -  2.5859 0.99   1348  156 0.1447 0.2320      5.3492       5.621|
|  7:  2.5859 -  2.4569 0.98   1340  137 0.1445 0.1758      5.2972      5.4789|
|  8:  2.4569 -  2.3504 0.98   1336  149 0.1369 0.1800      5.1814      5.3754|
|  9:  2.3504 -  2.2602 0.99   1332  154 0.1279 0.2002       5.096      5.3479|
| 10:  2.2602 -  2.1825 0.98   1342  149 0.1279 0.1900      5.0588      5.3849|
| 11:  2.1825 -  2.1144 0.97   1318  141 0.1293 0.1950      5.0106      5.2494|
| 12:  2.1144 -  2.0542 0.98   1318  147 0.1323 0.1886      4.9581      5.1553|
| 13:  2.0542 -  2.0002 0.80   1070  127 0.1310 0.1869      4.8532      5.0727|
| 14:  2.0002 -  1.9515 0.20    282   28 0.1270 0.1537      4.7334      4.9946|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9965 -  4.6593  1458   165  0.94   9.13   0.98     0.96       7340.88|
|  2:  4.6593 -  3.7168  1393   151  0.95   8.52   1.01     1.00       9448.56|
|  3:  3.7168 -  3.2524  1376   152  0.92  13.12   1.03     1.03      12185.94|
|  4:  3.2524 -  2.9575  1360   151  0.90  16.37   1.01     0.98      12282.21|
|  5:  2.9575 -  2.7470  1357   152  0.87  19.19   1.00     0.97      10689.05|
|  6:  2.7470 -  2.5859  1348   156  0.88  18.84   0.99     0.97       9470.08|
|  7:  2.5859 -  2.4569  1340   137  0.88  18.57   0.99     0.95       8186.35|
|  8:  2.4569 -  2.3504  1336   149  0.88  18.70   1.00     0.97       6949.76|
|  9:  2.3504 -  2.2602  1332   154  0.89  17.78   1.01     0.98       5866.32|
| 10:  2.2602 -  2.1825  1342   149  0.89  17.23   1.00     0.96       5401.75|
| 11:  2.1825 -  2.1144  1318   141  0.88  18.05   1.00     0.96       5049.75|
| 12:  2.1144 -  2.0542  1318   147  0.88  18.34   1.00     0.99       4701.34|
| 13:  2.0542 -  2.0002  1070   127  0.88  18.07   1.00     0.99       3739.75|
| 14:  2.0002 -  1.9515   282    28  0.88  18.16   1.00     0.98       2946.50|
|alpha:            min =        0.95 max =            1.03 mean =         0.98|
|beta:             min =     2946.50 max =        12282.21 mean =      7805.40|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.95 mean =        16.22|
|phase err.(test): min =        0.00 max =           89.02 mean =        15.47|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1245   r_free= 0.1699   ksol= 0.32   Bsol= 44.60   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.34,0.28,0.06,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.242892                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1245   r_free= 0.1699   ksol= 0.32   Bsol= 44.60   scale= 1.000   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.34,0.28,0.06,0.00,0.00,0.00); trace/3= 0.00                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.242892                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9965 -  4.6593 0.99   1458  165 0.0954 0.1241      5.3599       5.555|
|  2:  4.6593 -  3.7168 0.99   1393  151 0.0889 0.1176       5.455      5.6985|
|  3:  3.7168 -  3.2524 0.99   1376  152 0.1165 0.1751      5.5429      5.9304|
|  4:  3.2524 -  2.9575 0.99   1360  151 0.1430 0.1651      5.5505      5.6858|
|  5:  2.9575 -  2.7470 0.99   1357  152 0.1502 0.1785      5.4312       5.595|
|  6:  2.7470 -  2.5859 0.99   1348  156 0.1446 0.2319      5.3491      5.6214|
|  7:  2.5859 -  2.4569 0.98   1340  137 0.1445 0.1759       5.297      5.4788|
|  8:  2.4569 -  2.3504 0.98   1336  149 0.1368 0.1799      5.1814      5.3753|
|  9:  2.3504 -  2.2602 0.99   1332  154 0.1279 0.2003      5.0958      5.3484|
| 10:  2.2602 -  2.1825 0.98   1342  149 0.1279 0.1900      5.0588      5.3852|
| 11:  2.1825 -  2.1144 0.97   1318  141 0.1293 0.1949      5.0101      5.2483|
| 12:  2.1144 -  2.0542 0.98   1318  147 0.1323 0.1887      4.9581      5.1559|
| 13:  2.0542 -  2.0002 0.80   1070  127 0.1309 0.1865      4.8531      5.0716|
| 14:  2.0002 -  1.9515 0.20    282   28 0.1270 0.1535      4.7328      4.9932|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9965 -  4.6593  1458   165  0.94   9.11   0.98     0.96       7311.37|
|  2:  4.6593 -  3.7168  1393   151  0.95   8.50   1.01     1.00       9411.09|
|  3:  3.7168 -  3.2524  1376   152  0.92  13.09   1.03     1.03      12163.57|
|  4:  3.2524 -  2.9575  1360   151  0.90  16.36   1.01     0.98      12279.52|
|  5:  2.9575 -  2.7470  1357   152  0.87  19.17   1.00     0.97      10683.54|
|  6:  2.7470 -  2.5859  1348   156  0.88  18.83   0.98     0.97       9462.17|
|  7:  2.5859 -  2.4569  1340   137  0.88  18.57   0.99     0.94       8184.11|
|  8:  2.4569 -  2.3504  1336   149  0.88  18.70   1.00     0.96       6951.95|
|  9:  2.3504 -  2.2602  1332   154  0.89  17.78   1.00     0.98       5870.36|
| 10:  2.2602 -  2.1825  1342   149  0.89  17.22   0.99     0.96       5403.07|
| 11:  2.1825 -  2.1144  1318   141  0.88  18.04   0.99     0.96       5045.56|
| 12:  2.1144 -  2.0542  1318   147  0.88  18.34   1.00     0.98       4700.38|
| 13:  2.0542 -  2.0002  1070   127  0.88  18.05   1.00     0.98       3735.71|
| 14:  2.0002 -  1.9515   282    28  0.88  18.14   0.99     0.97       2939.24|
|alpha:            min =        0.94 max =            1.03 mean =         0.97|
|beta:             min =     2939.24 max =        12279.52 mean =      7796.68|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.95 mean =        16.21|
|phase err.(test): min =        0.00 max =           89.02 mean =        15.46|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.871)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.51    108.58  15.54    None  None   None       |
|    all(noH): 2823   0      0.51    108.58  15.54    None  None   None       |
|    Sol.    : 438    0      3.63    88.02   39.96    None  None   None       |
|    Mac.    : 2385   0      0.51    108.58  11.05    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.509 -  11.317: 1645   |   5:    54.546 -  65.353:   67        |
|      1:    11.317 -  22.124:  661   |   6:    65.353 -  76.161:   28        |
|      2:    22.124 -  32.931:  160   |   7:    76.161 -  86.968:   11        |
|      3:    32.931 -  43.739:  143   |   8:    86.968 -  97.775:    5        |
|      4:    43.739 -  54.546:  101   |   9:    97.775 - 108.583:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 369         
Filter by distance & map next to the model:
   mapped sites are within: 0.574 - 5.958
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 366 from: 369
   mapped sites are within: 0.716 - 5.958

peak=    9.141 closest distance to " O   HOH Z 120 " =    1.835
peak=    8.280 closest distance to " CG2 VAL A 296 " =    1.303
peak=    8.051 closest distance to " CG2 VAL A 230 " =    1.312
peak=    6.862 closest distance to " O   HOH Z  37 " =    1.399
peak=    6.645 closest distance to " O   HOH Z 279 " =    1.399
peak=    6.480 closest distance to " O   HOH Z 277 " =    1.740
peak=    6.108 closest distance to " O   HOH Z 278 " =    1.407
peak=    5.868 closest distance to " O   HOH Z  11 " =    1.405
peak=    5.832 closest distance to " O   HOH Z 247 " =    1.618
peak=    5.742 closest distance to " CD1AILE A 234 " =    1.174
peak=    5.681 closest distance to " CG  LEU A   5 " =    1.322
peak=    5.479 closest distance to " O   HOH Z  48 " =    2.194
peak=    5.407 closest distance to " NH2 ARG A  56 " =    2.237
peak=    5.160 closest distance to " O   HOH Z 124 " =    1.560
peak=    5.157 closest distance to " O   HOH Z 126 " =    1.835
peak=    5.127 closest distance to " O   HOH Z 221 " =    1.395
peak=    5.121 closest distance to " O   HOH Z 291 " =    1.439
peak=    5.098 closest distance to " CB  VAL A 230 " =    1.349
peak=    5.080 closest distance to " O   HOH Z 132 " =    1.522
peak=    4.852 closest distance to " CD2 LEU A   5 " =    1.207
peak=    4.841 closest distance to " O   HOH Z 134 " =    1.779
peak=    4.778 closest distance to " O   HOH Z 199 " =    1.156
peak=    4.739 closest distance to " O   PRO A 198 " =    1.493
peak=    4.724 closest distance to " CB  GLN A 223 " =    1.478
peak=    4.679 closest distance to " O   HOH Z 202 " =    1.397
peak=    4.590 closest distance to " O   HOH Z  97 " =    1.883
peak=    4.549 closest distance to " O   HOH Z 411 " =    3.339
peak=    4.549 closest distance to " CB  SER A  63 " =    1.350
peak=    4.544 closest distance to " O   HOH Z 234 " =    3.807
peak=    4.509 closest distance to " CG  PRO A  54 " =    1.187
peak=    4.502 closest distance to " O   HOH Z 389 " =    1.891
peak=    4.494 closest distance to " O   HOH Z 210 " =    1.254
peak=    4.486 closest distance to " O   HOH Z 193 " =    1.894
peak=    4.482 closest distance to " O   HOH Z 142 " =    1.552
peak=    4.463 closest distance to " O   HOH Z 221 " =    1.493
peak=    4.409 closest distance to " O   HOH Z 263 " =    1.508
peak=    4.398 closest distance to " O   HOH Z 163 " =    1.633
peak=    4.397 closest distance to " OE1 GLN A  58 " =    5.790
peak=    4.394 closest distance to " O   HOH Z 394 " =    1.658
peak=    4.355 closest distance to " O   HOH Z 371 " =    3.301
peak=    4.350 closest distance to " CG2 THR A 221 " =    1.054
peak=    4.330 closest distance to " O   HOH Z  43 " =    1.803
peak=    4.322 closest distance to " NH2BARG A 102 " =    0.925
peak=    4.299 closest distance to " O   HOH Z 331 " =    1.355
peak=    4.287 closest distance to " O   HOH Z 137 " =    2.083
peak=    4.260 closest distance to " O   HOH Z 236 " =    1.805
peak=    4.236 closest distance to " CA  ALA A  21 " =    1.291
peak=    4.233 closest distance to " CB  GLU A 152 " =    1.040
peak=    4.223 closest distance to " CG  PRO A 198 " =    1.412
peak=    4.213 closest distance to " OD2 ASP A 286 " =    2.960
peak=    4.208 closest distance to " O   HOH Z 154 " =    1.442
peak=    4.207 closest distance to " CB  TYR A 169 " =    0.986
peak=    4.205 closest distance to " O   HOH Z 136 " =    1.454
peak=    4.201 closest distance to " CB  LEU A 228 " =    1.362
peak=    4.197 closest distance to " CB  GLN A 183 " =    1.256
peak=    4.195 closest distance to " O   HOH Z 272 " =    2.054
peak=    4.188 closest distance to " O   HOH Z 316 " =    2.519
peak=    4.172 closest distance to " O   HOH Z 192 " =    1.418
peak=    4.168 closest distance to " O   HOH Z  61 " =    1.430
peak=    4.136 closest distance to " O   HOH Z  30 " =    1.656
peak=    4.130 closest distance to " CG  LEU A 228 " =    1.375
peak=    4.112 closest distance to " O   HOH Z 108 " =    1.649
peak=    4.103 closest distance to " O   HOH Z 155 " =    1.766
peak=    4.098 closest distance to " O   SER A  87 " =    2.302
peak=    4.093 closest distance to " CB  TRP A 179 " =    1.365
peak=    4.093 closest distance to " O   HOH Z  54 " =    1.513
peak=    4.090 closest distance to " CG  PRO A 243 " =    1.194
peak=    4.063 closest distance to " O   HOH Z  78 " =    2.240
peak=    4.060 closest distance to " CB  VAL A 202 " =    1.547
peak=    4.037 closest distance to " O   HOH Z 180 " =    2.071
peak=    4.027 closest distance to " O   HOH Z  68 " =    1.889
peak=    4.023 closest distance to " CG1 VAL A 153 " =    1.059
peak=    4.017 closest distance to " O   HOH Z  80 " =    1.920
peak=    3.999 closest distance to " O   HOH Z 232 " =    2.190
peak=    3.996 closest distance to " O   HOH Z  40 " =    1.828
peak=    3.976 closest distance to " CB  ALA A 100 " =    1.453
peak=    3.973 closest distance to " CG  PRO A 213 " =    1.250
peak=    3.971 closest distance to " CG  PRO A 280 " =    0.759
peak=    3.964 closest distance to " O   HOH Z  49 " =    1.091
peak=    3.956 closest distance to " OE1 GLN A  11 " =    1.904
peak=    3.937 closest distance to " CA  TYR A  30 " =    1.038
peak=    3.934 closest distance to " O   HOH Z 427 " =    3.064
peak=    3.934 closest distance to " O   HOH Z 225 " =    1.855
peak=    3.913 closest distance to " O   HOH Z 112 " =    1.463
peak=    3.909 closest distance to " O   HOH Z 374 " =    1.096
peak=    3.905 closest distance to " CD2 LEU A 228 " =    1.208
peak=    3.897 closest distance to " O   HOH Z 386 " =    2.199
peak=    3.876 closest distance to " CD2 LEU A 255 " =    1.246
peak=    3.870 closest distance to " O   HOH Z  13 " =    1.678
peak=    3.870 closest distance to " O   HOH Z 133 " =    1.666
peak=    3.868 closest distance to " O   HOH Z 138 " =    0.928
peak=    3.867 closest distance to " CE  LYS A 119 " =    1.220
peak=    3.862 closest distance to " O   HOH Z 217 " =    1.801
peak=    3.855 closest distance to " CB  ARG A 275 " =    0.917
peak=    3.838 closest distance to " CB  SER A   3 " =    1.542
peak=    3.837 closest distance to " O   HOH Z 326 " =    1.449
peak=    3.833 closest distance to " O   HOH Z 433 " =    1.524
peak=    3.833 closest distance to " O   HOH Z 128 " =    2.164
peak=    3.831 closest distance to " CG  GLN A  77 " =    0.767
peak=    3.824 closest distance to " NH1 ARG A  14 " =    1.133
peak=    3.819 closest distance to " O   HOH Z 426 " =    1.477
peak=    3.806 closest distance to " CB  ASN A 148 " =    1.178
peak=    3.805 closest distance to " CD  PRO A  54 " =    1.066
peak=    3.802 closest distance to " CB  GLU A 277 " =    3.636
peak=    3.790 closest distance to " O   HOH Z 395 " =    1.478
peak=    3.779 closest distance to " O   HOH Z 130 " =    2.898
peak=    3.773 closest distance to " CD  ARG A 269 " =    0.901
peak=    3.761 closest distance to " CG AARG A 275 " =    1.140
peak=    3.761 closest distance to " O   HOH Z   4 " =    1.637
peak=    3.754 closest distance to " O   HOH Z 118 " =    1.681
peak=    3.750 closest distance to " CG2AVAL A  72 " =    1.727
peak=    3.750 closest distance to " O   HOH Z  63 " =    1.614
peak=    3.739 closest distance to " O   GLY A  91 " =    1.307
peak=    3.736 closest distance to " CG2 THR A 251 " =    1.111
peak=    3.735 closest distance to " C   SER A  32 " =    1.056
peak=    3.728 closest distance to " O   MET A 105 " =    1.829
peak=    3.728 closest distance to " O   HOH Z 243 " =    1.138
peak=    3.725 closest distance to " CB  TRP A 266 " =    0.987
peak=    3.716 closest distance to " CD1 LEU A 300 " =    1.194
peak=    3.716 closest distance to " O   HOH Z  88 " =    3.182
peak=    3.713 closest distance to " OG ASER A 164 " =    0.760
peak=    3.711 closest distance to " CB  VAL A 265 " =    1.266
peak=    3.710 closest distance to " CA  ALA A 295 " =    1.037
peak=    3.706 closest distance to " O   HOH Z 215 " =    1.453
peak=    3.703 closest distance to " O   HOH Z 131 " =    2.362
peak=    3.703 closest distance to " CA  ASP A 191 " =    0.910
peak=    3.700 closest distance to " O   HOH Z 404 " =    1.559
peak=    3.696 closest distance to " N   ASN A  39 " =    1.263
peak=    3.694 closest distance to " CD  LYS A 166 " =    1.532
peak=    3.692 closest distance to " NH1 ARG A 138 " =    1.133
peak=    3.685 closest distance to " O   HOH Z 374 " =    2.953
peak=    3.678 closest distance to " CB  ASP A 124 " =    0.806
peak=    3.674 closest distance to " O   HOH Z 284 " =    2.933
peak=    3.668 closest distance to " O   HOH Z 207 " =    2.366
peak=    3.659 closest distance to " O   HOH Z 352 " =    1.208
peak=    3.658 closest distance to " O   HOH Z 151 " =    1.875
peak=    3.654 closest distance to " O   HOH Z 423 " =    1.975
peak=    3.647 closest distance to " O   HOH Z 276 " =    1.446
peak=    3.645 closest distance to " O   HOH Z 369 " =    2.066
peak=    3.640 closest distance to " O   ASN A 217 " =    1.432
peak=    3.626 closest distance to " CA  ALA A 160 " =    0.875
peak=    3.623 closest distance to " O   HOH Z 261 " =    1.730
peak=    3.618 closest distance to " O   HOH Z  20 " =    2.074
peak=    3.616 closest distance to " O   HOH Z 346 " =    1.515
peak=    3.608 closest distance to " CG1 ILE A  33 " =    1.286
peak=    3.607 closest distance to " O   HOH Z  63 " =    1.856
peak=    3.595 closest distance to " O   HOH Z 366 " =    2.881
peak=    3.594 closest distance to " NH1 ARG A 269 " =    0.828
peak=    3.593 closest distance to " CA  LYS A 117 " =    1.270
peak=    3.588 closest distance to " NH1 ARG A  56 " =    1.029
peak=    3.586 closest distance to " O   HOH Z 260 " =    1.239
peak=    3.583 closest distance to " OD1 ASN A 217 " =    1.686
peak=    3.581 closest distance to " CA  LEU A 101 " =    1.511
peak=    3.574 closest distance to " NE2 GLN A  11 " =    1.104
peak=    3.565 closest distance to " NZ  LYS A 117 " =    3.136
peak=    3.565 closest distance to " CB  PRO A 198 " =    0.945
peak=    3.561 closest distance to " O   HOH Z  39 " =    1.398
peak=    3.554 closest distance to " O   HOH Z 109 " =    2.496
peak=    3.553 closest distance to " O   HOH Z 104 " =    3.396
peak=    3.553 closest distance to " O   HOH Z 172 " =    5.958
peak=    3.553 closest distance to " O   HOH Z   9 " =    2.222
peak=    3.551 closest distance to " CD  LYS A 119 " =    1.425
peak=    3.550 closest distance to " O   HOH Z 189 " =    2.503
peak=    3.543 closest distance to " O   HOH Z 329 " =    3.558
peak=    3.526 closest distance to " CA  ILE A  33 " =    1.553
peak=    3.522 closest distance to " O   HOH Z 303 " =    2.194
peak=    3.521 closest distance to " CB  MET A  40 " =    0.749
peak=    3.519 closest distance to " O   HOH Z 298 " =    1.906
peak=    3.515 closest distance to " O   HOH Z 214 " =    0.922
peak=    3.505 closest distance to " O   HOH Z 373 " =    1.593
peak=    3.496 closest distance to " CB  GLN A  58 " =    0.801
peak=    3.490 closest distance to " CA  LEU A 282 " =    1.069
peak=    3.489 closest distance to " O  BHOH Z 338 " =    1.133
peak=    3.487 closest distance to " O   HOH Z 186 " =    1.154
peak=    3.487 closest distance to " O   HOH Z 295 " =    1.532
peak=    3.485 closest distance to " OG BSER A 164 " =    2.070
peak=    3.482 closest distance to " O   ASP A 124 " =    1.380
peak=    3.480 closest distance to " O   HOH Z 182 " =    1.386
peak=    3.479 closest distance to " CB  GLN A 278 " =    1.048
peak=    3.478 closest distance to " OE1 GLU A   2 " =    2.126
peak=    3.478 closest distance to " O   HOH Z 344 " =    1.563
peak=    3.477 closest distance to " CB  ALA A 256 " =    1.266
peak=    3.475 closest distance to " O   HOH Z  44 " =    2.513
peak=    3.475 closest distance to " CA  THR A 221 " =    0.892
peak=    3.475 closest distance to " O   HOH Z 171 " =    2.645
peak=    3.474 closest distance to " O   HOH Z  92 " =    1.288
peak=    3.466 closest distance to " O   GLY A  57 " =    2.272
peak=    3.462 closest distance to " O   HOH Z 215 " =    1.397
peak=    3.459 closest distance to " O   HOH Z 114 " =    1.554
peak=    3.455 closest distance to " O   HOH Z 149 " =    2.138
peak=    3.454 closest distance to " O   HOH Z 203 " =    1.635
peak=    3.450 closest distance to " CD  ARG A 159 " =    0.840
peak=    3.444 closest distance to " CA  VAL A  41 " =    0.824
peak=    3.443 closest distance to " O   HOH Z 214 " =    1.962
peak=    3.443 closest distance to " O   HOH Z 383 " =    1.933
peak=    3.442 closest distance to " O   HOH Z 133 " =    1.846
peak=    3.440 closest distance to " CA  GLY A 211 " =    1.051
peak=    3.438 closest distance to " NH2 ARG A 156 " =    1.133
peak=    3.437 closest distance to " O   HOH Z 368 " =    2.367
peak=    3.433 closest distance to " CB  SER A 141 " =    1.009
peak=    3.430 closest distance to " O   HOH Z  97 " =    2.615
peak=    3.430 closest distance to " CB  LEU A 143 " =    1.176
peak=    3.427 closest distance to " O   GLY A 211 " =    1.337
peak=    3.427 closest distance to " O   HOH Z 315 " =    2.022
peak=    3.422 closest distance to " CB  ARG A 275 " =    1.140
peak=    3.416 closest distance to " OD1 ASN A  69 " =    2.360
peak=    3.411 closest distance to " O   HOH Z 301 " =    1.829
peak=    3.409 closest distance to " O   HOH Z 345 " =    1.775
peak=    3.404 closest distance to " O   HOH Z 227 " =    1.581
peak=    3.397 closest distance to " O   HOH Z  47 " =    2.578
peak=    3.393 closest distance to " O   ALA A 158 " =    1.232
peak=    3.393 closest distance to " O   THR A  31 " =    1.616
peak=    3.392 closest distance to " O   SER A 164 " =    1.177
peak=    3.392 closest distance to " O   HOH Z 345 " =    3.263
peak=    3.389 closest distance to " CB  ALA A 248 " =    1.061
peak=    3.386 closest distance to " O   HOH Z 214 " =    1.325
peak=    3.385 closest distance to " O   HOH Z 359 " =    2.047
peak=    3.381 closest distance to " O   HOH Z 279 " =    2.309
peak=    3.372 closest distance to " CG  LYS A 166 " =    1.553
peak=    3.371 closest distance to " CA  ASN A  74 " =    1.226
peak=    3.370 closest distance to " O   HOH Z 408 " =    1.581
peak=    3.370 closest distance to " O   HOH Z 377 " =    1.433
peak=    3.370 closest distance to " O   HOH Z 374 " =    2.512
peak=    3.366 closest distance to " CA  SER A  87 " =    0.822
peak=    3.366 closest distance to " CA  THR A 246 " =    1.079
peak=    3.366 closest distance to " CG  GLN A  58 " =    2.494
peak=    3.365 closest distance to " O   HOH Z  50 " =    1.932
peak=    3.361 closest distance to " NE AARG A 275 " =    1.363
peak=    3.361 closest distance to " CB  ASN A 170 " =    1.279
peak=    3.354 closest distance to " CG2 THR A 220 " =    1.016
peak=    3.346 closest distance to " O   HOH Z 270 " =    1.801
peak=    3.345 closest distance to " O   HOH Z 287 " =    1.824
peak=    3.342 closest distance to " CA  VAL A 126 " =    1.027
peak=    3.342 closest distance to " CB BVAL A  41 " =    1.049
peak=    3.340 closest distance to " CB  GLN A 194 " =    0.862
peak=    3.338 closest distance to " O   HOH Z 166 " =    1.568
peak=    3.337 closest distance to " CB  SER A 273 " =    0.797
peak=    3.334 closest distance to " CG1 ILE A  49 " =    1.806
peak=    3.334 closest distance to " O   HOH Z 197 " =    2.141
peak=    3.331 closest distance to " OG1 THR A 294 " =    2.167
peak=    3.330 closest distance to " O   HOH Z 344 " =    2.727
peak=    3.329 closest distance to " O   HOH Z 425 " =    1.402
peak=    3.329 closest distance to " CB  ASN A 187 " =    1.058
peak=    3.328 closest distance to " O   HOH Z 423 " =    3.340
peak=    3.328 closest distance to " O   HOH Z 194 " =    1.950
peak=    3.328 closest distance to " CB  ALA A 291 " =    1.285
peak=    3.324 closest distance to " O   HOH Z 284 " =    1.283
peak=    3.313 closest distance to " CE  MET A  93 " =    1.516
peak=    3.312 closest distance to " CA  TYR A 116 " =    1.531
peak=    3.312 closest distance to " O   ALA A 165 " =    1.224
peak=    3.309 closest distance to " O   HOH Z 267 " =    1.386
peak=    3.309 closest distance to " O   ARG A 102 " =    2.225
peak=    3.306 closest distance to " O   GLN A 278 " =    1.186
peak=    3.305 closest distance to " CA  ASN A 110 " =    1.088
peak=    3.304 closest distance to " CB  GLU A 128 " =    1.132
peak=    3.304 closest distance to " CB  PHE A  59 " =    1.153
peak=    3.304 closest distance to " O   HOH Z 139 " =    5.368
peak=    3.297 closest distance to " O   HOH Z 280 " =    1.630
peak=    3.296 closest distance to " CD2 TRP A 179 " =    1.296
peak=    3.296 closest distance to " O   HOH Z 126 " =    2.305
peak=    3.293 closest distance to " O   HOH Z 149 " =    1.360
peak=    3.292 closest distance to " O   HOH Z 393 " =    3.595
peak=    3.291 closest distance to " CD1 TRP A 266 " =    1.070
peak=    3.288 closest distance to " CD BLYS A 290 " =    1.140
peak=    3.288 closest distance to " CA  ARG A  66 " =    0.843
peak=    3.286 closest distance to " OG BSER A 258 " =    3.505
peak=    3.283 closest distance to " O   HOH Z 102 " =    1.263
peak=    3.282 closest distance to " CB  ASN A 215 " =    1.126
peak=    3.282 closest distance to " O   HOH Z 381 " =    1.550
peak=    3.282 closest distance to " CB  ALA A  71 " =    1.406
peak=    3.280 closest distance to " CB  GLN A  73 " =    1.013
peak=    3.278 closest distance to " O   HOH Z 108 " =    1.860
peak=    3.276 closest distance to " O   HOH Z 409 " =    3.672
peak=    3.274 closest distance to " OG  SER A  22 " =    2.965
peak=    3.269 closest distance to " O   HOH Z 152 " =    1.617
peak=    3.264 closest distance to " O   HOH Z  58 " =    1.552
peak=    3.259 closest distance to " OD1 ASP A 171 " =    1.815
peak=    3.259 closest distance to " O   HOH Z 156 " =    2.398
peak=    3.257 closest distance to " O   HOH Z 143 " =    1.321
peak=    3.257 closest distance to " O   HOH Z 426 " =    3.130
peak=    3.256 closest distance to " O   HOH Z 387 " =    2.446
peak=    3.255 closest distance to " CB  THR A  31 " =    1.631
peak=    3.250 closest distance to " CB  ILE A 199 " =    1.189
peak=    3.248 closest distance to " O   HOH Z 422 " =    2.549
peak=    3.246 closest distance to " CG2 VAL A 112 " =    1.601
peak=    3.243 closest distance to " O   HOH Z 403 " =    1.531
peak=    3.243 closest distance to " O   HOH Z 281 " =    4.005
peak=    3.240 closest distance to " O   HOH Z 174 " =    2.062
peak=    3.237 closest distance to " O   HOH Z  71 " =    2.029
peak=    3.237 closest distance to " O   HOH Z 407 " =    3.083
peak=    3.237 closest distance to " O   HOH Z 133 " =    1.766
peak=    3.233 closest distance to " O   HOH Z 130 " =    1.245
peak=    3.232 closest distance to " N   LYS A 166 " =    0.902
peak=    3.230 closest distance to " NH2BARG A 145 " =    2.166
peak=    3.229 closest distance to " CD1 LEU A 222 " =    0.880
peak=    3.227 closest distance to " O   HOH Z 431 " =    1.129
peak=    3.225 closest distance to " O   HOH Z 403 " =    2.000
peak=    3.223 closest distance to " O   HOH Z 434 " =    2.963
peak=    3.223 closest distance to " O   HOH Z 243 " =    1.786
peak=    3.223 closest distance to " CB  ASN A 142 " =    1.174
peak=    3.220 closest distance to " O   HOH Z 327 " =    1.533
peak=    3.215 closest distance to " O   HOH Z 172 " =    2.277
peak=    3.214 closest distance to " CG2 VAL A 174 " =    1.256
peak=    3.210 closest distance to " O   HOH Z 196 " =    1.209
peak=    3.209 closest distance to " O   HOH Z  89 " =    3.461
peak=    3.208 closest distance to " CA  GLU A  46 " =    0.844
peak=    3.208 closest distance to " O   HOH Z 150 " =    3.236
peak=    3.208 closest distance to " O   HOH Z 132 " =    2.945
peak=    3.205 closest distance to " O   HOH Z 402 " =    1.476
peak=    3.196 closest distance to " CB  LEU A 261 " =    1.383
peak=    3.196 closest distance to " O   HOH Z 368 " =    3.090
peak=    3.190 closest distance to " CG  ARG A  66 " =    1.014
peak=    3.189 closest distance to " O   HOH Z 184 " =    1.194
peak=    3.187 closest distance to " CA  ARG A  36 " =    1.090
peak=    3.185 closest distance to " OD1 ASP A 238 " =    0.951
peak=    3.185 closest distance to " O   HOH Z 298 " =    5.056
peak=    3.184 closest distance to " CA  ASP A 140 " =    1.282
peak=    3.184 closest distance to " CE  LYS A 166 " =    1.827
peak=    3.179 closest distance to " CA  MET A  40 " =    1.075
peak=    3.173 closest distance to " O   HOH Z  14 " =    2.306
peak=    3.169 closest distance to " CA  ILE A 263 " =    0.939
peak=    3.167 closest distance to " CE1 TYR A 186 " =    1.198
peak=    3.166 closest distance to " O   HOH Z 147 " =    1.737
peak=    3.165 closest distance to " O   HOH Z 355 " =    1.894
peak=    3.164 closest distance to " O   HOH Z 219 " =    1.962
peak=    3.159 closest distance to " ND2 ASN A 209 " =    3.790
peak=    3.158 closest distance to " O   HOH Z   1 " =    2.849
peak=    3.156 closest distance to " CB  ASN A 148 " =    1.883
peak=    3.151 closest distance to " O   HOH Z 127 " =    1.216
peak=    3.151 closest distance to " NH2 ARG A  79 " =    1.279
peak=    3.150 closest distance to " O   HOH Z 145 " =    2.152
peak=    3.149 closest distance to " CZ3 TRP A  92 " =    1.023
peak=    3.144 closest distance to " CA  GLY A 196 " =    0.929
peak=    3.143 closest distance to " CG  GLN A  55 " =    2.154
peak=    3.141 closest distance to " O   HOH Z 214 " =    2.363
peak=    3.137 closest distance to " ND1 HIS A  81 " =    1.495
peak=    3.137 closest distance to " O   HOH Z  85 " =    1.957
peak=    3.134 closest distance to " O   HOH Z 175 " =    3.569
peak=    3.130 closest distance to " OG  SER A  97 " =    2.478
peak=    3.128 closest distance to " CB  ARG A 259 " =    1.867
peak=    3.127 closest distance to " CG2 ILE A 120 " =    1.263
peak=    3.126 closest distance to " O   HOH Z 407 " =    3.705
peak=    3.126 closest distance to " O   HOH Z  54 " =    2.487
peak=    3.124 closest distance to " NE2 HIS A 115 " =    0.716
peak=    3.123 closest distance to " CB  ARG A 139 " =    1.046
peak=    3.122 closest distance to " O   HOH Z  85 " =    1.334
peak=    3.120 closest distance to " NZ  LYS A 117 " =    1.158
peak=    3.118 closest distance to " CD1 ILE A  33 " =    1.594
peak=    3.115 closest distance to " NZ  LYS A  76 " =    1.133
peak=    3.113 closest distance to " CA  ALA A  51 " =    0.926
peak=    3.112 closest distance to " NH2BARG A 190 " =    1.691
peak=    3.107 closest distance to " CH2 TRP A 274 " =    1.955
peak=    3.100 closest distance to " O   HOH Z 284 " =    1.411
peak=    3.087 closest distance to " CB  ALA A  84 " =    0.729
peak=    3.086 closest distance to " N   ARG A 156 " =    1.385
peak=    3.086 closest distance to " CB  GLN A  89 " =    1.016
peak=    3.082 closest distance to " O   HOH Z  78 " =    1.877
peak=    3.056 closest distance to " O   HOH Z 244 " =    1.578
peak=    3.056 closest distance to " CB  ARG A  79 " =    1.521
peak=    3.054 closest distance to " CA  PRO A  90 " =    1.054
peak=    3.051 closest distance to " CA  MET A 105 " =    0.918
peak=    3.050 closest distance to " O   HOH Z  87 " =    2.339
peak=    3.047 closest distance to " O   HOH Z  19 " =    1.308
peak=    3.035 closest distance to " CA  ALA A 158 " =    1.111
peak=    3.033 closest distance to " CG1BVAL A 121 " =    1.308
peak=    3.030 closest distance to " N   PHE A  61 " =    0.756

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 226         
Filter by distance & map next to the model:
   mapped sites are within: 0.427 - 5.516
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 221 from: 226
   mapped sites are within: 0.730 - 5.516

peak=   -5.169 closest distance to " CG2 VAL A 230 " =    0.911
peak=   -4.776 closest distance to " O   HOH Z 221 " =    1.020
peak=   -4.538 closest distance to " OG ASER A 134 " =    1.266
peak=   -4.527 closest distance to " O   HOH Z 166 " =    1.770
peak=   -4.314 closest distance to " O   HOH Z  13 " =    1.172
peak=   -4.308 closest distance to " O   HOH Z 290 " =    0.917
peak=   -4.174 closest distance to " O   HOH Z 208 " =    1.121
peak=   -4.091 closest distance to " NH2 ARG A  66 " =    1.459
peak=   -4.055 closest distance to " O   HOH Z 407 " =    3.317
peak=   -4.046 closest distance to " O   HOH Z  92 " =    1.114
peak=   -4.032 closest distance to " O   HOH Z 151 " =    1.267
peak=   -4.027 closest distance to " CG  ASP A 231 " =    0.851
peak=   -4.022 closest distance to " O   HOH Z 266 " =    4.271
peak=   -4.009 closest distance to " O   HOH Z 377 " =    0.772
peak=   -3.972 closest distance to " CD1 PHE A  59 " =    1.825
peak=   -3.965 closest distance to " N   GLN A  58 " =    1.626
peak=   -3.961 closest distance to " CB  ALA A 161 " =    2.647
peak=   -3.953 closest distance to " O   HOH Z  93 " =    1.272
peak=   -3.940 closest distance to " OE2 GLU A   2 " =    1.428
peak=   -3.932 closest distance to " O   HOH Z  17 " =    1.289
peak=   -3.918 closest distance to " CA  SER A 164 " =    1.938
peak=   -3.901 closest distance to " O   HOH Z  52 " =    2.124
peak=   -3.879 closest distance to " C   ASN A 187 " =    1.857
peak=   -3.878 closest distance to " C   ALA A 158 " =    1.301
peak=   -3.871 closest distance to " CG2BVAL A  41 " =    2.662
peak=   -3.850 closest distance to " O   HOH Z  97 " =    1.362
peak=   -3.850 closest distance to " N   ALA A 226 " =    2.008
peak=   -3.844 closest distance to " CD2 LEU A 143 " =    2.611
peak=   -3.842 closest distance to " O   HOH Z 103 " =    1.795
peak=   -3.834 closest distance to " O   HOH Z  10 " =    1.557
peak=   -3.828 closest distance to " CG2 VAL A 112 " =    2.513
peak=   -3.821 closest distance to " CE2 TYR A  30 " =    2.764
peak=   -3.812 closest distance to " CD2 LEU A 300 " =    2.710
peak=   -3.804 closest distance to " O   HOH Z 184 " =    1.140
peak=   -3.799 closest distance to " CD1 TRP A 179 " =    1.076
peak=   -3.780 closest distance to " O   HOH Z 266 " =    4.632
peak=   -3.778 closest distance to " O   HOH Z 274 " =    2.771
peak=   -3.771 closest distance to " O   HOH Z  71 " =    0.831
peak=   -3.769 closest distance to " CD2 LEU A 237 " =    2.730
peak=   -3.742 closest distance to " NE2 GLN A  88 " =    0.967
peak=   -3.740 closest distance to " O   HOH Z 396 " =    1.491
peak=   -3.736 closest distance to " O   HOH Z 120 " =    1.272
peak=   -3.724 closest distance to " CB  CYS A 254 " =    2.520
peak=   -3.711 closest distance to " OG1 THR A   4 " =    1.824
peak=   -3.698 closest distance to " O   HOH Z 189 " =    1.888
peak=   -3.686 closest distance to " CH2 TRP A 179 " =    1.177
peak=   -3.679 closest distance to " O   HOH Z 423 " =    2.219
peak=   -3.679 closest distance to " O   HOH Z  37 " =    1.393
peak=   -3.668 closest distance to " OG1 THR A  82 " =    1.735
peak=   -3.660 closest distance to " CG  MET A 105 " =    0.885
peak=   -3.653 closest distance to " CB  GLN A  55 " =    1.554
peak=   -3.638 closest distance to " CG2 THR A 221 " =    2.405
peak=   -3.636 closest distance to " C   GLY A  91 " =    1.568
peak=   -3.631 closest distance to " O   HOH Z  19 " =    2.329
peak=   -3.602 closest distance to " O   HOH Z 231 " =    1.235
peak=   -3.595 closest distance to " NH2 ARG A 159 " =    2.381
peak=   -3.576 closest distance to " OG ASER A 164 " =    0.858
peak=   -3.576 closest distance to " O   HOH Z 352 " =    0.961
peak=   -3.567 closest distance to " CB  ALA A 227 " =    2.332
peak=   -3.563 closest distance to " O   HOH Z 243 " =    1.476
peak=   -3.557 closest distance to " OG  SER A  97 " =    2.300
peak=   -3.551 closest distance to " O   HOH Z  11 " =    1.519
peak=   -3.550 closest distance to " O   HOH Z 166 " =    1.914
peak=   -3.550 closest distance to " O   HOH Z  98 " =    1.472
peak=   -3.549 closest distance to " O   ASN A 187 " =    1.501
peak=   -3.549 closest distance to " O   HOH Z  15 " =    1.641
peak=   -3.548 closest distance to " O   GLY A 118 " =    2.123
peak=   -3.547 closest distance to " CA  VAL A  67 " =    2.911
peak=   -3.544 closest distance to " NE2 GLN A  55 " =    2.515
peak=   -3.508 closest distance to " CD  LYS A 289 " =    2.444
peak=   -3.498 closest distance to " CG  ASN A  45 " =    1.690
peak=   -3.495 closest distance to " NH1BARG A 190 " =    2.005
peak=   -3.488 closest distance to " O   HOH Z 234 " =    4.335
peak=   -3.487 closest distance to " CG  ASP A  50 " =    2.217
peak=   -3.485 closest distance to " O   HOH Z  39 " =    1.780
peak=   -3.484 closest distance to " NH2AARG A 275 " =    5.118
peak=   -3.479 closest distance to " NE2 GLN A 103 " =    1.610
peak=   -3.478 closest distance to " O   ALA A 161 " =    1.553
peak=   -3.473 closest distance to " CE3 TRP A 150 " =    1.972
peak=   -3.467 closest distance to " N   THR A 157 " =    1.556
peak=   -3.465 closest distance to " O   HOH Z  94 " =    2.332
peak=   -3.464 closest distance to " OG  SER A  62 " =    1.463
peak=   -3.459 closest distance to " CG  GLU A 152 " =    2.513
peak=   -3.452 closest distance to " N   THR A 235 " =    1.202
peak=   -3.449 closest distance to " ND2 ASN A  45 " =    1.177
peak=   -3.446 closest distance to " CA  ASP A 298 " =    1.078
peak=   -3.442 closest distance to " CA  VAL A 197 " =    0.976
peak=   -3.441 closest distance to " N   GLY A 262 " =    2.116
peak=   -3.441 closest distance to " CB  ALA A 100 " =    1.925
peak=   -3.430 closest distance to " N   SER A 276 " =    1.447
peak=   -3.427 closest distance to " O   HOH Z 186 " =    1.030
peak=   -3.424 closest distance to " CG  TRP A 266 " =    1.597
peak=   -3.417 closest distance to " OG  SER A  26 " =    1.283
peak=   -3.415 closest distance to " OG BSER A 134 " =    1.801
peak=   -3.403 closest distance to " OE1 GLN A 223 " =    2.419
peak=   -3.395 closest distance to " O   HOH Z 292 " =    4.454
peak=   -3.390 closest distance to " N   GLN A 122 " =    1.729
peak=   -3.387 closest distance to " CD  ARG A 156 " =    1.979
peak=   -3.386 closest distance to " CZ3 TRP A  92 " =    1.112
peak=   -3.380 closest distance to " O   HOH Z 275 " =    1.529
peak=   -3.369 closest distance to " OG  SER A  32 " =    1.236
peak=   -3.360 closest distance to " O   HOH Z 385 " =    3.856
peak=   -3.358 closest distance to " CZ  TYR A 172 " =    1.720
peak=   -3.357 closest distance to " O   HOH Z 282 " =    1.628
peak=   -3.357 closest distance to " O   HOH Z 108 " =    2.642
peak=   -3.357 closest distance to " CD2 PHE A  61 " =    1.906
peak=   -3.357 closest distance to " O   HOH Z 410 " =    2.215
peak=   -3.356 closest distance to " ND2 ASN A  60 " =    1.507
peak=   -3.356 closest distance to " NH2 ARG A  66 " =    4.790
peak=   -3.355 closest distance to " O   GLY A 196 " =    1.119
peak=   -3.354 closest distance to " O   ALA A   1 " =    1.836
peak=   -3.353 closest distance to " O   HOH Z 420 " =    5.313
peak=   -3.352 closest distance to " O   MET A  47 " =    2.671
peak=   -3.350 closest distance to " O   HOH Z 377 " =    2.145
peak=   -3.348 closest distance to " O   HOH Z 185 " =    2.049
peak=   -3.343 closest distance to " CG  GLU A  53 " =    1.676
peak=   -3.341 closest distance to " O   HOH Z 280 " =    1.236
peak=   -3.340 closest distance to " O   VAL A 197 " =    1.159
peak=   -3.339 closest distance to " O   GLY A 211 " =    1.508
peak=   -3.338 closest distance to " C   HIS A 108 " =    1.233
peak=   -3.335 closest distance to " O   HOH Z  43 " =    1.865
peak=   -3.335 closest distance to " CA  GLY A 203 " =    2.128
peak=   -3.331 closest distance to " CD1 LEU A 101 " =    2.777
peak=   -3.330 closest distance to " CE  LYS A 119 " =    1.000
peak=   -3.326 closest distance to " CD1 LEU A 228 " =    2.445
peak=   -3.326 closest distance to " NH1 ARG A 195 " =    2.670
peak=   -3.326 closest distance to " OD1 ASN A 148 " =    1.711
peak=   -3.318 closest distance to " CD  GLU A 236 " =    0.976
peak=   -3.317 closest distance to " O   HOH Z  60 " =    2.157
peak=   -3.314 closest distance to " O   HOH Z 177 " =    1.112
peak=   -3.313 closest distance to " OH  TYR A 169 " =    0.973
peak=   -3.312 closest distance to " CG  GLU A 277 " =    1.180
peak=   -3.312 closest distance to " NE  ARG A 138 " =    2.121
peak=   -3.307 closest distance to " O   HOH Z 182 " =    0.851
peak=   -3.299 closest distance to " NH2 ARG A 219 " =    2.283
peak=   -3.297 closest distance to " OG BSER A 212 " =    2.167
peak=   -3.296 closest distance to " O   HOH Z 366 " =    1.484
peak=   -3.292 closest distance to " CD1 ILE A 151 " =    2.297
peak=   -3.279 closest distance to " O   HOH Z 353 " =    2.363
peak=   -3.273 closest distance to " CB  SER A  63 " =    3.207
peak=   -3.272 closest distance to " N   SER A  12 " =    1.375
peak=   -3.270 closest distance to " O   HOH Z 427 " =    1.376
peak=   -3.260 closest distance to " C   THR A 279 " =    1.156
peak=   -3.259 closest distance to " O   HOH Z 426 " =    2.229
peak=   -3.257 closest distance to " CA  SER A 271 " =    2.236
peak=   -3.253 closest distance to " OD2 ASP A 286 " =    2.591
peak=   -3.252 closest distance to " O   HOH Z 241 " =    1.142
peak=   -3.251 closest distance to " CB  PRO A 243 " =    2.707
peak=   -3.247 closest distance to " O   ASP A 191 " =    1.335
peak=   -3.244 closest distance to " CD2 TYR A 293 " =    2.181
peak=   -3.240 closest distance to " O   HOH Z 368 " =    1.911
peak=   -3.237 closest distance to " CD2 HIS A 115 " =    0.879
peak=   -3.235 closest distance to " O   HOH Z 165 " =    2.166
peak=   -3.231 closest distance to " C   LEU A 101 " =    0.911
peak=   -3.231 closest distance to " CH2 TRP A 177 " =    2.094
peak=   -3.230 closest distance to " OG  SER A  87 " =    1.347
peak=   -3.230 closest distance to " CB  TYR A  15 " =    2.228
peak=   -3.228 closest distance to " O   PRO A 198 " =    1.289
peak=   -3.227 closest distance to " CD2 LEU A 167 " =    1.802
peak=   -3.223 closest distance to " C   VAL A 265 " =    0.808
peak=   -3.216 closest distance to " CB  ALA A 291 " =    2.241
peak=   -3.215 closest distance to " CD  ARG A 139 " =    1.605
peak=   -3.210 closest distance to " CA  GLY A  23 " =    2.330
peak=   -3.210 closest distance to " CA  TRP A 274 " =    1.661
peak=   -3.207 closest distance to " N   ALA A  43 " =    2.547
peak=   -3.202 closest distance to " CG  GLU A   2 " =    1.581
peak=   -3.194 closest distance to " CA  GLY A 133 " =    2.348
peak=   -3.190 closest distance to " O   HOH Z 205 " =    1.018
peak=   -3.189 closest distance to " OG  SER A  62 " =    4.623
peak=   -3.186 closest distance to " CG  ARG A 269 " =    2.270
peak=   -3.185 closest distance to " CG  LYS A 193 " =    2.475
peak=   -3.184 closest distance to " CZ  TYR A 169 " =    1.817
peak=   -3.182 closest distance to " O   HOH Z 265 " =    1.704
peak=   -3.181 closest distance to " SG  CYS A 168 " =    1.120
peak=   -3.178 closest distance to " ND2 ASN A  39 " =    1.274
peak=   -3.176 closest distance to " O   HOH Z 402 " =    1.394
peak=   -3.174 closest distance to " C   LEU A 143 " =    1.272
peak=   -3.170 closest distance to " O   HOH Z  48 " =    1.491
peak=   -3.168 closest distance to " CD  GLN A  11 " =    0.857
peak=   -3.166 closest distance to " O  BHOH Z 338 " =    1.578
peak=   -3.164 closest distance to " O   ARG A 275 " =    2.047
peak=   -3.161 closest distance to " O   HOH Z  38 " =    1.460
peak=   -3.159 closest distance to " O   HOH Z 423 " =    1.122
peak=   -3.157 closest distance to " O   VAL A 153 " =    2.549
peak=   -3.156 closest distance to " O   ALA A 158 " =    1.014
peak=   -3.154 closest distance to " O   HOH Z 191 " =    5.516
peak=   -3.154 closest distance to " O   ALA A  34 " =    2.101
peak=   -3.153 closest distance to " O   HOH Z 252 " =    1.086
peak=   -3.150 closest distance to " N   GLN A  77 " =    1.342
peak=   -3.144 closest distance to " NE1 TRP A  85 " =    1.088
peak=   -3.137 closest distance to " O   ALA A 256 " =    1.456
peak=   -3.137 closest distance to " O   HOH Z 378 " =    1.282
peak=   -3.130 closest distance to " O   HOH Z 435 " =    2.466
peak=   -3.130 closest distance to " CA  ARG A  66 " =    1.998
peak=   -3.130 closest distance to " O   HOH Z 421 " =    3.011
peak=   -3.130 closest distance to " C   ARG A 102 " =    1.567
peak=   -3.124 closest distance to " C   LEU A 255 " =    1.680
peak=   -3.124 closest distance to " O   HOH Z 418 " =    1.677
peak=   -3.119 closest distance to " O   ASN A 301 " =    1.486
peak=   -3.115 closest distance to " CB  ARG A 219 " =    2.508
peak=   -3.101 closest distance to " O   HOH Z  56 " =    1.305
peak=   -3.101 closest distance to " O   HOH Z 351 " =    1.526
peak=   -3.096 closest distance to " O   HOH Z 406 " =    1.034
peak=   -3.096 closest distance to " CG2 VAL A 296 " =    0.730
peak=   -3.088 closest distance to " O   HOH Z 246 " =    1.332
peak=   -3.088 closest distance to " N   ALA A   9 " =    1.463
peak=   -3.088 closest distance to " O   HOH Z 360 " =    2.514
peak=   -3.086 closest distance to " O   HOH Z  90 " =    1.499
peak=   -3.080 closest distance to " CZ  ARG A 259 " =    0.833
peak=   -3.079 closest distance to " O   GLY A 287 " =    2.122
peak=   -3.079 closest distance to " O   HOH Z 416 " =    0.739
peak=   -3.076 closest distance to " O   HOH Z  49 " =    1.140
peak=   -3.076 closest distance to " CA  GLY A 133 " =    1.855
peak=   -3.073 closest distance to " CD1 ILE A 263 " =    2.440
peak=   -3.070 closest distance to " O   HOH Z 340 " =    1.066
peak=   -3.070 closest distance to " O   HOH Z 367 " =    1.524
peak=   -3.046 closest distance to " O   HOH Z 291 " =    0.913
peak=   -3.045 closest distance to " OD2 ASP A 171 " =    1.815
peak=   -3.032 closest distance to " O   PRO A 198 " =    1.298
peak=   -3.031 closest distance to " O   HOH Z 171 " =    2.320
peak=   -3.022 closest distance to " O   SER A 273 " =    1.446

================= 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    :  0.4943 0.4924   6.297133e+00   6.289160e+00
   1_bss:  0.4868 0.4813   6.204469e+00   6.199971e+00
   1_xyz:  0.4284 0.4534   6.220266e+00   6.249411e+00
   1_adp:  0.3913 0.4456   6.171454e+00   6.239052e+00
   1_occ:  0.3908 0.4462   6.171218e+00   6.239276e+00
   2_bss:  0.3890 0.4418   6.171810e+00   6.238184e+00
   2_xyz:  0.3220 0.3837   6.038072e+00   6.162436e+00
   2_adp:  0.3048 0.3737   6.001777e+00   6.139852e+00
   2_occ:  0.3046 0.3729   6.000996e+00   6.138987e+00
   3_bss:  0.3023 0.3704   6.001054e+00   6.137241e+00
   3_xyz:  0.2273 0.2854   5.760564e+00   5.941766e+00
   3_adp:  0.2032 0.2636   5.672908e+00   5.871303e+00
   3_occ:  0.2029 0.2635   5.671839e+00   5.870584e+00
   4_bss:  0.2022 0.2624   5.670052e+00   5.867486e+00
   4_xyz:  0.1597 0.2119   5.456127e+00   5.674491e+00
   4_adp:  0.1463 0.2014   5.389318e+00   5.619174e+00
   4_occ:  0.1461 0.2010   5.388698e+00   5.618521e+00
   5_bss:  0.1463 0.2015   5.390371e+00   5.621015e+00
   5_xyz:  0.1264 0.1768   5.265754e+00   5.506785e+00
   5_adp:  0.1248 0.1704   5.243992e+00   5.475058e+00
   5_occ:  0.1246 0.1700   5.243117e+00   5.474399e+00
   5_bss:  0.1245 0.1699   5.242892e+00   5.474113e+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:  0.300  20.000   6.516   9.273   8.193   0.000   0.000   0.000
   1_xyz:  0.300  20.000   6.516   9.273   8.193   0.000   0.000   0.000
   1_adp:  0.300  20.000   6.516   9.273   8.193   0.000   0.000   0.000
   1_occ:  0.300  20.000   6.516   9.273   8.193   0.000   0.000   0.000
   2_bss:  0.309  43.557   3.093   5.719   5.348   0.000   0.000   0.000
   2_xyz:  0.309  43.557   3.093   5.719   5.348   0.000   0.000   0.000
   2_adp:  0.309  43.557   3.093   5.719   5.348   0.000   0.000   0.000
   2_occ:  0.309  43.557   3.093   5.719   5.348   0.000   0.000   0.000
   3_bss:  0.312  43.557   1.433   2.924   2.702   0.000   0.000   0.000
   3_xyz:  0.312  43.557   1.433   2.924   2.702   0.000   0.000   0.000
   3_adp:  0.312  43.557   1.433   2.924   2.702   0.000   0.000   0.000
   3_occ:  0.312  43.557   1.433   2.924   2.702   0.000   0.000   0.000
   4_bss:  0.317  43.557   0.456   1.528   1.033   0.000   0.000   0.000
   4_xyz:  0.317  43.557   0.456   1.528   1.033   0.000   0.000   0.000
   4_adp:  0.317  43.557   0.456   1.528   1.033   0.000   0.000   0.000
   4_occ:  0.317  43.557   0.456   1.528   1.033   0.000   0.000   0.000
   5_bss:  0.310  43.557   0.223   1.014   0.682   0.000   0.000   0.000
   5_xyz:  0.310  43.557   0.223   1.014   0.682   0.000   0.000   0.000
   5_adp:  0.310  43.557   0.223   1.014   0.682   0.000   0.000   0.000
   5_occ:  0.310  43.557   0.223   1.014   0.682   0.000   0.000   0.000
   5_bss:  0.317  44.596  -0.337   0.277   0.061   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  63.633 0.3454  0.4093    78068.102
   1_bss:  63.349 0.3469  0.5060    75103.252
   1_xyz:  57.507 0.4213  0.6055    63315.145
   1_adp:  55.181 0.4515  0.7161    60322.049
   1_occ:  55.216 0.4512  0.7158    60573.122
   2_bss:  54.869 0.4555  0.6524    60111.034
   2_xyz:  43.497 0.5996  0.8665    44010.162
   2_adp:  41.636 0.6222  0.9113    40803.634
   2_occ:  41.571 0.6230  0.9121    40665.483
   3_bss:  41.382 0.6252  0.8429    40451.133
   3_xyz:  30.347 0.7530  0.9661    22646.832
   3_adp:  27.243 0.7875  0.9809    19056.512
   3_occ:  27.230 0.7875  0.9805    19011.602
   4_bss:  27.103 0.7888  0.9355    18862.253
   4_xyz:  20.940 0.8517  0.9789    11812.194
   4_adp:  19.405 0.8670  0.9784    10565.552
   4_occ:  19.392 0.8671  0.9782    10554.664
   5_bss:  19.421 0.8670  0.9657    10621.732
   5_xyz:  16.957 0.8892  0.9770     8341.334
   5_adp:  16.165 0.8966  0.9780     7808.781
   5_occ:  16.149 0.8967  0.9778     7804.486
   5_bss:  16.136 0.8968  0.9737     7795.761
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.091   5.3589e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.091   5.3589e+01
   1_xyz:   1.740  0.013  0.108 18.287  0.007  4.122   1.5003e-01
   1_adp:   1.740  0.013  0.108 18.287  0.007  4.122   1.5003e-01
   1_occ:   1.740  0.013  0.108 18.287  0.007  4.122   1.5003e-01
   2_bss:   1.740  0.013  0.108 18.287  0.007  4.122   1.5003e-01
   2_xyz:   1.227  0.009  0.082 16.728  0.005  4.109   9.2672e-02
   2_adp:   1.227  0.009  0.082 16.728  0.005  4.109   9.2672e-02
   2_occ:   1.227  0.009  0.082 16.728  0.005  4.109   9.2672e-02
   3_bss:   1.227  0.009  0.082 16.728  0.005  4.109   9.2672e-02
   3_xyz:   1.278  0.009  0.091 15.949  0.005  4.111   8.9747e-02
   3_adp:   1.278  0.009  0.091 15.949  0.005  4.111   8.9747e-02
   3_occ:   1.278  0.009  0.091 15.949  0.005  4.111   8.9747e-02
   4_bss:   1.278  0.009  0.091 15.949  0.005  4.111   8.9747e-02
   4_xyz:   1.047  0.007  0.077 15.539  0.004  4.122   6.4716e-02
   4_adp:   1.047  0.007  0.077 15.539  0.004  4.122   6.4716e-02
   4_occ:   1.047  0.007  0.077 15.539  0.004  4.122   6.4716e-02
   5_bss:   1.047  0.007  0.077 15.539  0.004  4.122   6.4716e-02
   5_xyz:   1.127  0.009  0.085 15.476  0.004  4.128   7.3501e-02
   5_adp:   1.127  0.009  0.085 15.476  0.004  4.128   7.3501e-02
   5_occ:   1.127  0.009  0.085 15.476  0.004  4.128   7.3501e-02
   5_bss:   1.127  0.009  0.085 15.476  0.004  4.128   7.3501e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  1.157   6.9444e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  1.157   6.9444e+00
   1_xyz:  15.204  0.175  0.488 87.130  0.053  2.213   1.0187e-01
   1_adp:  15.204  0.175  0.488 87.130  0.053  2.213   1.0187e-01
   1_occ:  15.204  0.175  0.488 87.130  0.053  2.213   1.0187e-01
   2_bss:  15.204  0.175  0.488 87.130  0.053  2.213   1.0187e-01
   2_xyz:   8.918  0.094  0.272 84.916  0.035  2.162   6.2204e-02
   2_adp:   8.918  0.094  0.272 84.916  0.035  2.162   6.2204e-02
   2_occ:   8.918  0.094  0.272 84.916  0.035  2.162   6.2204e-02
   3_bss:   8.918  0.094  0.272 84.916  0.035  2.162   6.2204e-02
   3_xyz:   8.480  0.100  0.310 78.240  0.040  2.266   6.6016e-02
   3_adp:   8.480  0.100  0.310 78.240  0.040  2.266   6.6016e-02
   3_occ:   8.480  0.100  0.310 78.240  0.040  2.266   6.6016e-02
   4_bss:   8.480  0.100  0.310 78.240  0.040  2.266   6.6016e-02
   4_xyz:   7.406  0.050  0.354 87.550  0.032  2.346   4.4971e-02
   4_adp:   7.406  0.050  0.354 87.550  0.032  2.346   4.4971e-02
   4_occ:   7.406  0.050  0.354 87.550  0.032  2.346   4.4971e-02
   5_bss:   7.406  0.050  0.354 87.550  0.032  2.346   4.4971e-02
   5_xyz:   7.238  0.051  0.539 81.537  0.030  2.330   6.6555e-02
   5_adp:   7.238  0.051  0.539 81.537  0.030  2.330   6.6555e-02
   5_occ:   7.238  0.051  0.539 81.537  0.030  2.330   6.6555e-02
   5_bss:   7.238  0.051  0.539 81.537  0.030  2.330   6.6555e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00  10.00
   1_bss:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_xyz:  19.99   0.01   9.86  19.98   0.01   9.82  19.99   0.06  10.10
   1_adp: 118.73   0.00  15.31  89.38   0.00  13.04 118.73   0.00  27.63
   1_occ: 118.73   0.00  15.31  89.38   0.00  13.04 118.73   0.00  27.63
   2_bss: 118.73   0.00  15.31  89.38   0.00  13.04 118.73   0.00  27.63
   2_xyz: 118.73   0.00  15.31  89.38   0.00  13.04 118.73   0.00  27.63
   2_adp: 115.52   0.00  15.59  85.66   0.00  12.64 115.52   0.00  31.66
   2_occ: 115.52   0.00  15.59  85.66   0.00  12.64 115.52   0.00  31.66
   3_bss: 115.52   0.00  15.59  85.66   0.00  12.64 115.52   0.00  31.66
   3_xyz: 115.52   0.00  15.59  85.66   0.00  12.64 115.52   0.00  31.66
   3_adp: 110.28   0.00  15.54  84.59   0.00  11.46 110.28   3.25  37.75
   3_occ: 110.28   0.00  15.54  84.59   0.00  11.46 110.28   3.25  37.75
   4_bss: 110.28   0.00  15.54  84.59   0.00  11.46 110.28   3.25  37.75
   4_xyz: 110.28   0.00  15.54  84.59   0.00  11.46 110.28   3.25  37.75
   4_adp: 111.69   0.00  16.15 111.69   0.00  11.11  96.75   3.50  43.60
   4_occ: 111.69   0.00  16.15 111.69   0.00  11.11  96.75   3.50  43.60
   5_bss: 111.69   0.00  16.15 111.69   0.00  11.11  96.75   3.50  43.60
   5_xyz: 111.69   0.00  16.15 111.69   0.00  11.11  96.75   3.50  43.60
   5_adp: 108.07   0.00  15.03 108.07   0.00  10.55  87.51   3.12  39.45
   5_occ: 108.07   0.00  15.03 108.07   0.00  10.55  87.51   3.12  39.45
   5_bss: 108.58   0.51  15.54 108.58   0.51  11.05  88.02   3.63  39.96
------------------------------------------------------------------------
 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:    1.173    0.034    0.412
   1_adp:    1.173    0.034    0.412
   1_occ:    1.173    0.034    0.412
   2_bss:    1.173    0.034    0.412
   2_xyz:    1.741    0.027    0.577
   2_adp:    1.741    0.027    0.577
   2_occ:    1.741    0.027    0.577
   3_bss:    1.741    0.027    0.577
   3_xyz:    1.810    0.059    0.719
   3_adp:    1.810    0.059    0.719
   3_occ:    1.810    0.059    0.719
   4_bss:    1.810    0.059    0.719
   4_xyz:    1.796    0.037    0.797
   4_adp:    1.796    0.037    0.797
   4_occ:    1.796    0.037    0.797
   5_bss:    1.796    0.037    0.797
   5_xyz:    1.775    0.060    0.833
   5_adp:    1.775    0.060    0.833
   5_occ:    1.775    0.060    0.833
   5_bss:    1.775    0.060    0.833
------------------------------------------------------------------------

CPU time actual refinement: 374.30


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_935/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/trial/run_935/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_935/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_935/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_935/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 374.14 
  Macro-tasks:
    bulk solvent and scale       = 43.05  
    individual site refinement   = 160.22 
    weights calculation          = 33.46  
    collect and process          = 6.34   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 243.20 
  Micro-tasks:
    mask                            = 2.59   
    f_calc                          = 122.39 
    alpha_beta                      = 8.10   
    target                          = 1.11   
    gradients_wrt_atomic_parameters = 131.78 
    fmodel                         = 7.20   
    r_factors                      = 0.23   
    phase_errors                   = 9.90   
    foms                           = 0.22   
    TOTAL for micro-tasks          = 283.52 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 5.240 micro seconds
Total CPU time: 6.47 minutes
from_scatterers_fft:    653 calls, 122.08 s
gradients_fft:          597 calls, 118.29 s

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

# Date 2008-01-16 Time 02:47:42 PST -0800 (1200480462.80 s)
Start R-work = 0.4943, R-free = 0.4924 (no bulk solvent and anisotropic scale)
Final R-work = 0.1414, R-free = 0.1889 (no bulk solvent and anisotropic scale)

Start R-work = 0.4868, R-free = 0.4813
Final R-work = 0.1245, R-free = 0.1699