# Date 2008-01-16 Time 02:09:19 PST -0800 (1200478159.08 s)
#phil __OFF__

Command line arguments: "../715.param" "adp.set_b_iso=10" "sites.shake=0.5" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 29673
JOB_ID = 5158
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 715

-------------------------------------------------------------------------------
  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: (70.25, 48.1033, 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: 3.26, per 1000 atoms: 1.15


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.25, 48.1033, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9851 1.95163
Completeness in resolution range: 0.917217
Completeness with d_max=infinity: 0.914519

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9851
                             d_min =   1.9516

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: (70.25, 48.1033, 84.2302, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9851 1.95163
Completeness in resolution range: 0.917217
Completeness with d_max=infinity: 0.914519

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9855 -  4.1771 [2246/2275]  2022   224  10.0%
  bin  2:  4.1771 -  3.3275 [2146/2169]  1931   215  10.0%
  bin  3:  3.3275 -  2.9103 [2110/2135]  1903   207   9.8%
  bin  4:  2.9103 -  2.6458 [2101/2134]  1893   208   9.9%
  bin  5:  2.6458 -  2.4571 [2104/2131]  1890   214  10.2%
  bin  6:  2.4571 -  2.3128 [2075/2103]  1873   202   9.7%
  bin  7:  2.3128 -  2.1973 [2068/2104]  1860   208  10.1%
  bin  8:  2.1973 -  2.1019 [2055/2097]  1846   209  10.2%
  bin  9:  2.1019 -  2.0212 [1949/2076]  1755   194  10.0%
  bin 10:  2.0212 -  1.9516 [ 735/2133]   657    78  10.6%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_715/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:
        1.32 -     2.04: 20
        2.04 -     2.75: 386
        2.75 -     3.47: 4581
        3.47 -     4.18: 9431
        4.18 -     4.90: 13998
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   TYR A 214 " - " O   HOH Z 204 "  1.323 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.395 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.400 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z 206 " - " O   HOH Z 342 "  1.502 3.040 -x+1/2,-y+1,z+1/2
  " ND2 ASN A 215 " - " O   HOH Z 203 "  1.579 3.120 -x+1/2,-y+1,z-1/2
  ... (remaining 28411 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_715/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_715/model_refine_001.geo

CPU time processing inputs: 9.10


============================ 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 = 70.25 48.10325 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 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5145   r_free= 0.5126   ksol= 0.00   Bsol= 0.00   scale= 0.767    |
|                                                                             |
| 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:   0.93 A                  |
| x-ray target function (ml) for work reflections: 6.313877                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1455  163 0.4355 0.4486      6.6783      6.6961|
|  2:  4.6595 -  3.7170 0.99   1391  150 0.4568 0.4747      6.8681       6.888|
|  3:  3.7170 -  3.2526 0.99   1382  154 0.4908 0.4518      6.7262      6.7375|
|  4:  3.2526 -  2.9577 0.98   1356  157 0.5093 0.4787      6.5548      6.5182|
|  5:  2.9577 -  2.7471 0.99   1354  148 0.5503 0.5562      6.3959      6.3728|
|  6:  2.7471 -  2.5860 0.99   1350  151 0.5342 0.5244      6.2845      6.1952|
|  7:  2.5860 -  2.4571 0.98   1351  145 0.5423 0.4985       6.272      6.2096|
|  8:  2.4571 -  2.3505 0.98   1323  146 0.5462 0.5724      6.1494      6.1908|
|  9:  2.3505 -  2.2604 0.98   1330  148 0.5681 0.5700       6.147      6.1468|
| 10:  2.2604 -  2.1826 0.99   1326  149 0.5510 0.5623      6.0999      6.1289|
| 11:  2.1826 -  2.1146 0.98   1329  151 0.5296 0.5582      6.0231      5.9933|
| 12:  2.1146 -  2.0543 0.97   1312  135 0.5348 0.5363      5.9411      5.9965|
| 13:  2.0543 -  2.0003 0.80   1066  129 0.5786 0.5571      5.8818      5.8411|
| 14:  2.0003 -  1.9516 0.22    305   33 0.5799 0.5376      5.8125      5.6995|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9855 -  4.6595  1455   163  0.61  42.32   0.78     0.64     101962.37|
|  2:  4.6595 -  3.7170  1391   150  0.61  43.01   0.84     0.68     141922.84|
|  3:  3.7170 -  3.2526  1382   154  0.50  52.24   0.80     0.63     146264.32|
|  4:  3.2526 -  2.9577  1356   157  0.41  58.64   0.77     0.53     122446.06|
|  5:  2.9577 -  2.7471  1354   148  0.33  64.92   0.70     0.43      95459.92|
|  6:  2.7471 -  2.5860  1350   151  0.33  65.14   0.71     0.40      77817.08|
|  7:  2.5860 -  2.4571  1351   145  0.32  66.15   0.72     0.37      69054.52|
|  8:  2.4571 -  2.3505  1323   146  0.24  71.79   0.70     0.30      67144.76|
|  9:  2.3505 -  2.2604  1330   148  0.15  78.53   0.71     0.19      65451.86|
| 10:  2.2604 -  2.1826  1326   149  0.08  84.28   0.74     0.10      62552.22|
| 11:  2.1826 -  2.1146  1329   151  0.07  84.75   0.77     0.09      56321.04|
| 12:  2.1146 -  2.0543  1312   135  0.11  82.21   0.73     0.14      51941.30|
| 13:  2.0543 -  2.0003  1066   129  0.16  78.46   0.71     0.21      42321.81|
| 14:  2.0003 -  1.9516   305    33  0.22  73.41   0.67     0.28      33475.51|
|alpha:            min =        0.09 max =            0.68 mean =         0.37|
|beta:             min =    33475.51 max =       146264.32 mean =     85008.11|
|figures of merit: min =        0.00 max =            1.00 mean =         0.31|
|phase err.(work): min =        0.00 max =           89.99 mean =        66.71|
|phase err.(test): min =        0.00 max =           89.94 mean =        66.98|
|-----------------------------------------------------------------------------|

============================== 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 = 24.187153             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 83.265   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.295906              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 82.178   (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 |  0.582 -  1.014:        1 |
| 0.140 - 0.280:   585 |   7.457 -  14.906:   711 |  1.014 -  1.446:        3 |
| 0.280 - 0.420:   441 |  14.906 -  22.354:   630 |  1.446 -  1.878:       24 |
| 0.420 - 0.560:   366 |  22.354 -  29.802:   474 |  1.878 -  2.309:      196 |
| 0.560 - 0.700:   237 |  29.802 -  37.251:   338 |  2.309 -  2.741:      885 |
| 0.700 - 0.840:   127 |  37.251 -  44.699:   241 |  2.741 -  3.173:     2104 |
| 0.840 - 0.980:    59 |  44.699 -  52.147:   125 |  3.173 -  3.605:     3694 |
| 0.980 - 1.120:    17 |  52.147 -  59.595:    51 |  3.605 -  4.036:     5400 |
| 1.120 - 1.260:     9 |  59.595 -  67.044:    13 |  4.036 -  4.468:     7271 |
| 1.260 - 1.400:     1 |  67.044 -  74.492:     3 |  4.468 -  4.900:     8836 |
|-----------------------------------------------------------------------------|
|-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 |       53.642 |
| planarity |      436 |   0.145    0.405  0.000 |     250.485 |              |
|  dihedral |      870 |  33.790  144.062  0.019 |      20.704 |              |
| nonbonded |     2439 |   4.089    4.900  0.582 |       2.598 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.822)------------------------------------------|
|    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 = 11.822)------------------------------------------|
|    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 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5172   r_free= 0.5174   ksol= 0.00   Bsol= 0.00   scale= 0.739    |
|                                                                             |
| 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:   0.95 A                  |
| x-ray target function (ml) for work reflections: 6.313960                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.5067   r_free= 0.5051   ksol= 0.30   Bsol= 20.00   scale= 0.937   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.33,10.49,7.42,0.00,0.00,0.00); trace/3= 7.75                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.94 A                  |
| x-ray target function (ml) for work reflections: 6.311479                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 20.712099             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 84.830   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.905435              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 81.066   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.5067      final r-factor (work) = 0.4569          |
| start r-factor (free) = 0.5051      final r-factor (free) = 0.4782          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 118.9820 = 20.71 * 0.50 * 6.3094 + 1.00 * 53.6418                           |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 65.0622 = 20.71 * 0.50 * 6.2669 + 1.00 * 0.1623                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4569      final r-factor (work) = 0.4221          |
| start r-factor (free) = 0.4782      final r-factor (free) = 0.4769          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.9558 = 1.91 * 1.00 * 6.2669 + 1.00 * 0.0147                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 11.8960 = 1.91 * 1.00 * 6.2298 + 1.00 * 0.0255                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.822)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.56  17.96    None  None   None       |
|    all(noH): 2823   0      0.00    109.56  17.96    None  None   None       |
|    Sol.    : 438    0      0.00    109.56  26.07    None  None   None       |
|    Mac.    : 2385   0      0.00    104.13  16.47    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 -  10.956:  988   |   5:    54.778 -  65.734:   23        |
|      1:    10.956 -  21.911:  960   |   6:    65.734 -  76.689:   20        |
|      2:    21.911 -  32.867:  499   |   7:    76.689 -  87.645:    7        |
|      3:    32.867 -  43.822:  223   |   8:    87.645 -  98.601:    5        |
|      4:    43.822 -  54.778:   95   |   9:    98.601 - 109.556:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.4221 r_free = 0.4769             target_work(ml) = 6.224         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.4218 r_free = 0.4774             target_work(ml) = 6.224         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4218   r_free= 0.4774   ksol= 0.30   Bsol= 20.00   scale= 1.110   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (5.33,10.49,7.42,0.00,0.00,0.00); trace/3= 7.75                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.223958                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4195   r_free= 0.4737   ksol= 0.31   Bsol= 32.85   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.09,5.96,4.19,0.00,0.00,0.00); trace/3= 4.08                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.82 A                  |
| x-ray target function (ml) for work reflections: 6.225320                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.719678             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.111  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.745557              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 129.970  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4195      final r-factor (work) = 0.3777          |
| start r-factor (free) = 0.4737      final r-factor (free) = 0.4462          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.8760 = 13.72 * 0.50 * 6.2267 + 1.00 * 0.1615                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 42.5152 = 13.72 * 0.50 * 6.1808 + 1.00 * 0.1158                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3777      final r-factor (work) = 0.3724          |
| start r-factor (free) = 0.4462      final r-factor (free) = 0.4436          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6334 = 0.75 * 1.00 * 6.1808 + 1.00 * 0.0252                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.6037 = 0.75 * 1.00 * 6.1623 + 1.00 * 0.0093                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.822)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    103.30  16.39    None  None   None       |
|    all(noH): 2823   0      0.00    103.30  16.39    None  None   None       |
|    Sol.    : 438    0      0.00    103.30  25.08    None  None   None       |
|    Mac.    : 2385   0      0.00    82.10   14.79    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 -  10.330: 1015   |   5:    51.648 -  61.978:   15        |
|      1:    10.330 -  20.659: 1010   |   6:    61.978 -  72.308:   12        |
|      2:    20.659 -  30.989:  506   |   7:    72.308 -  82.637:    7        |
|      3:    30.989 -  41.319:  192   |   8:    82.637 -  92.967:    2        |
|      4:    41.319 -  51.648:   62   |   9:    92.967 - 103.297:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3724 r_free = 0.4436             target_work(ml) = 6.156         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3723 r_free = 0.4437             target_work(ml) = 6.156         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3723   r_free= 0.4437   ksol= 0.31   Bsol= 32.85   scale= 1.048   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (2.09,5.96,4.19,0.00,0.00,0.00); trace/3= 4.08                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.156044                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3726   r_free= 0.4421   ksol= 0.30   Bsol= 32.85   scale= 1.014   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.22,4.21,2.54,0.00,0.00,0.00); trace/3= 2.66                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.69 A                  |
| x-ray target function (ml) for work reflections: 6.155998                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 13.384257             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.446   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.821469              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 124.732  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3726      final r-factor (work) = 0.3134          |
| start r-factor (free) = 0.4421      final r-factor (free) = 0.3871          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 41.3589 = 13.38 * 0.50 * 6.1629 + 1.00 * 0.1158                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 40.9537 = 13.38 * 0.50 * 6.1022 + 1.00 * 0.1169                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3134      final r-factor (work) = 0.2940          |
| start r-factor (free) = 0.3871      final r-factor (free) = 0.3777          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.0221 = 0.82 * 1.00 * 6.1022 + 1.00 * 0.0093                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.9461 = 0.82 * 1.00 * 6.0039 + 1.00 * 0.0140                               |
|-----------------------------------------------------------------------------|
| number of iterations = 12      |    number of function evaluations = 21     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.822)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.84  16.55    None  None   None       |
|    all(noH): 2823   0      0.00    101.84  16.55    None  None   None       |
|    Sol.    : 438    0      0.37    101.84  29.37    None  None   None       |
|    Mac.    : 2385   0      0.00    82.48   14.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.184: 1050   |   5:    50.921 -  61.106:   21        |
|      1:    10.184 -  20.369:  890   |   6:    61.106 -  71.290:   14        |
|      2:    20.369 -  30.553:  521   |   7:    71.290 -  81.474:    5        |
|      3:    30.553 -  40.737:  239   |   8:    81.474 -  91.658:    3        |
|      4:    40.737 -  50.921:   78   |   9:    91.658 - 101.843:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2940 r_free = 0.3777             target_work(ml) = 5.993         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2938 r_free = 0.3772             target_work(ml) = 5.992         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2938   r_free= 0.3772   ksol= 0.30   Bsol= 32.85   scale= 1.047   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (1.22,4.21,2.54,0.00,0.00,0.00); trace/3= 2.66                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.48 A                  |
| x-ray target function (ml) for work reflections: 5.992206                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2928   r_free= 0.3760   ksol= 0.31   Bsol= 35.27   scale= 1.016   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.40,2.66,1.10,0.00,0.00,0.00); trace/3= 1.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 5.990644                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 10.212869             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.105   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.830794              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 130.792  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2928      final r-factor (work) = 0.2362          |
| start r-factor (free) = 0.3760      final r-factor (free) = 0.3085          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.7723 = 10.21 * 0.50 * 6.0033 + 1.00 * 0.1169                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.3249 = 10.21 * 0.50 * 5.9187 + 1.00 * 0.1015                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2362      final r-factor (work) = 0.2104          |
| start r-factor (free) = 0.3085      final r-factor (free) = 0.2835          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.7681 = 2.83 * 1.00 * 5.9187 + 1.00 * 0.0136                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 16.3270 = 2.83 * 1.00 * 5.7609 + 1.00 * 0.0191                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.822)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    105.38  17.58    None  None   None       |
|    all(noH): 2823   0      0.00    105.38  17.58    None  None   None       |
|    Sol.    : 438    0      3.18    102.96  41.84    None  None   None       |
|    Mac.    : 2385   0      0.00    105.38  13.13    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.538: 1267   |   5:    52.692 -  63.230:   81        |
|      1:    10.538 -  21.077:  815   |   6:    63.230 -  73.768:   47        |
|      2:    21.077 -  31.615:  277   |   7:    73.768 -  84.307:   23        |
|      3:    31.615 -  42.153:  168   |   8:    84.307 -  94.845:    9        |
|      4:    42.153 -  52.692:  130   |   9:    94.845 - 105.383:    6        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2104 r_free = 0.2835             target_work(ml) = 5.718         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       17 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2101 r_free = 0.2834             target_work(ml) = 5.717         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2101   r_free= 0.2834   ksol= 0.31   Bsol= 35.27   scale= 1.033   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.40,2.66,1.10,0.00,0.00,0.00); trace/3= 1.39                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.716901                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2103   r_free= 0.2832   ksol= 0.32   Bsol= 50.33   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.04,1.78,0.61,0.00,0.00,0.00); trace/3= 0.78                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.32 A                  |
| x-ray target function (ml) for work reflections: 5.715132                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.289142              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.146  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.724006              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 136.225  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2103      final r-factor (work) = 0.1807          |
| start r-factor (free) = 0.2832      final r-factor (free) = 0.2473          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.5772 = 3.29 * 0.50 * 5.7618 + 1.00 * 0.1015                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.3722 = 3.29 * 0.50 * 5.6608 + 1.00 * 0.0627                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1807      final r-factor (work) = 0.1697          |
| start r-factor (free) = 0.2473      final r-factor (free) = 0.2277          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.1176 = 0.72 * 1.00 * 5.6608 + 1.00 * 0.0192                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.0368 = 0.72 * 1.00 * 5.5555 + 1.00 * 0.0146                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.822)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    107.87  16.87    None  None   None       |
|    all(noH): 2823   0      0.00    107.87  16.87    None  None   None       |
|    Sol.    : 438    0      4.22    93.53   43.95    None  None   None       |
|    Mac.    : 2385   0      0.00    107.87  11.90    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.787: 1465   |   5:    53.937 -  64.724:   74        |
|      1:    10.787 -  21.575:  728   |   6:    64.724 -  75.512:   45        |
|      2:    21.575 -  32.362:  210   |   7:    75.512 -  86.299:   29        |
|      3:    32.362 -  43.149:  130   |   8:    86.299 -  97.086:   10        |
|      4:    43.149 -  53.937:  128   |   9:    97.086 - 107.874:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1697 r_free = 0.2277             target_work(ml) = 5.515         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       14 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1695 r_free = 0.2274             target_work(ml) = 5.515         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       12 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1695   r_free= 0.2274   ksol= 0.32   Bsol= 50.33   scale= 1.017   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.04,1.78,0.61,0.00,0.00,0.00); trace/3= 0.78                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.514847                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1455  163 0.1121 0.1478      5.5037      5.6938|
|  2:  4.6595 -  3.7170 0.99   1391  150 0.1100 0.1540      5.6523      5.9813|
|  3:  3.7170 -  3.2526 0.99   1382  154 0.1553 0.2120      5.8201      6.0686|
|  4:  3.2526 -  2.9577 0.98   1356  157 0.1901 0.2392      5.8069      5.9941|
|  5:  2.9577 -  2.7471 0.99   1354  148 0.2012 0.2372      5.6979      5.8117|
|  6:  2.7471 -  2.5860 0.99   1350  151 0.1857 0.2982       5.582      5.8041|
|  7:  2.5860 -  2.4571 0.98   1351  145 0.1925 0.2386      5.5436      5.7001|
|  8:  2.4571 -  2.3505 0.98   1323  146 0.2091 0.2574      5.5037      5.7176|
|  9:  2.3505 -  2.2604 0.98   1330  148 0.1965 0.2652       5.442      5.6188|
| 10:  2.2604 -  2.1826 0.99   1326  149 0.1942 0.2583      5.4041      5.6068|
| 11:  2.1826 -  2.1146 0.98   1329  151 0.1856 0.2642      5.3169      5.5364|
| 12:  2.1146 -  2.0543 0.97   1312  135 0.1862 0.2655       5.248      5.4978|
| 13:  2.0543 -  2.0003 0.80   1066  129 0.1907 0.2611      5.1644      5.3957|
| 14:  2.0003 -  1.9516 0.22    305   33 0.1859 0.2449      5.1049      5.3131|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9855 -  4.6595  1455   163  0.93  10.68   0.97     0.94       9085.15|
|  2:  4.6595 -  3.7170  1391   150  0.92  11.94   1.04     1.01      14326.93|
|  3:  3.7170 -  3.2526  1382   154  0.88  18.35   1.05     1.04      21672.77|
|  4:  3.2526 -  2.9577  1356   157  0.84  22.03   1.03     0.99      21137.34|
|  5:  2.9577 -  2.7471  1354   148  0.81  25.76   1.03     1.00      19042.85|
|  6:  2.7471 -  2.5860  1350   151  0.82  24.92   1.01     0.95      15939.66|
|  7:  2.5860 -  2.4571  1351   145  0.81  25.32   1.00     0.93      13956.33|
|  8:  2.4571 -  2.3505  1323   146  0.79  27.06   1.04     0.97      13516.66|
|  9:  2.3505 -  2.2604  1330   148  0.81  25.62   1.02     0.96      11606.71|
| 10:  2.2604 -  2.1826  1326   149  0.82  24.93   1.02     0.95      10529.38|
| 11:  2.1826 -  2.1146  1329   151  0.82  24.63   1.01     0.96       9331.77|
| 12:  2.1146 -  2.0543  1312   135  0.81  25.48   1.01     0.96       8636.67|
| 13:  2.0543 -  2.0003  1066   129  0.79  27.34   1.00     0.96       7634.47|
| 14:  2.0003 -  1.9516   305    33  0.79  26.88   1.00     0.93       6527.79|
|alpha:            min =        0.93 max =            1.04 mean =         0.97|
|beta:             min =     6527.79 max =        21672.77 mean =     13560.02|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.97 mean =        22.49|
|phase err.(test): min =        0.00 max =           89.66 mean =        21.55|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1700   r_free= 0.2280   ksol= 0.33   Bsol= 52.85   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.75,0.83,-0.08,0.00,0.00,0.00); trace/3= -0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.518495                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.95 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1700   r_free= 0.2280   ksol= 0.33   Bsol= 52.85   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.75,0.83,-0.08,0.00,0.00,0.00); trace/3= -0.00                           |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.24 A                  |
| x-ray target function (ml) for work reflections: 5.518495                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9855 -  4.6595 0.99   1455  163 0.1144 0.1554       5.532      5.7323|
|  2:  4.6595 -  3.7170 0.99   1391  150 0.1113 0.1541      5.6697       5.982|
|  3:  3.7170 -  3.2526 0.99   1382  154 0.1554 0.2125      5.8234      6.0681|
|  4:  3.2526 -  2.9577 0.98   1356  157 0.1904 0.2397      5.8064      5.9941|
|  5:  2.9577 -  2.7471 0.99   1354  148 0.2017 0.2361      5.6986        5.81|
|  6:  2.7471 -  2.5860 0.99   1350  151 0.1853 0.2971      5.5811      5.8031|
|  7:  2.5860 -  2.4571 0.98   1351  145 0.1924 0.2386      5.5427      5.6996|
|  8:  2.4571 -  2.3505 0.98   1323  146 0.2087 0.2578      5.5031      5.7185|
|  9:  2.3505 -  2.2604 0.98   1330  148 0.1961 0.2654      5.4414      5.6182|
| 10:  2.2604 -  2.1826 0.99   1326  149 0.1941 0.2585       5.404      5.6083|
| 11:  2.1826 -  2.1146 0.98   1329  151 0.1852 0.2642       5.316      5.5356|
| 12:  2.1146 -  2.0543 0.97   1312  135 0.1863 0.2657      5.2485      5.4987|
| 13:  2.0543 -  2.0003 0.80   1066  129 0.1906 0.2604      5.1638      5.3945|
| 14:  2.0003 -  1.9516 0.22    305   33 0.1859 0.2445      5.1036      5.3116|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9855 -  4.6595  1455   163  0.92  11.31   0.97     0.94       9997.62|
|  2:  4.6595 -  3.7170  1391   150  0.92  12.33   1.03     1.00      15072.36|
|  3:  3.7170 -  3.2526  1382   154  0.88  18.39   1.04     1.04      21840.27|
|  4:  3.2526 -  2.9577  1356   157  0.84  21.94   1.02     0.98      20999.09|
|  5:  2.9577 -  2.7471  1354   148  0.81  25.73   1.01     0.99      19013.31|
|  6:  2.7471 -  2.5860  1350   151  0.82  24.88   0.99     0.94      15916.09|
|  7:  2.5860 -  2.4571  1351   145  0.81  25.28   0.98     0.91      13932.27|
|  8:  2.4571 -  2.3505  1323   146  0.79  27.04   1.02     0.96      13506.25|
|  9:  2.3505 -  2.2604  1330   148  0.81  25.60   1.00     0.94      11600.78|
| 10:  2.2604 -  2.1826  1326   149  0.82  24.92   1.00     0.93      10537.14|
| 11:  2.1826 -  2.1146  1329   151  0.82  24.60   0.99     0.94       9321.80|
| 12:  2.1146 -  2.0543  1312   135  0.81  25.47   0.99     0.94       8646.16|
| 13:  2.0543 -  2.0003  1066   129  0.79  27.30   0.98     0.94       7618.26|
| 14:  2.0003 -  1.9516   305    33  0.79  26.83   0.98     0.91       6494.63|
|alpha:            min =        0.91 max =            1.04 mean =         0.96|
|beta:             min =     6494.63 max =        21840.27 mean =     13688.48|
|figures of merit: min =        0.00 max =            1.00 mean =         0.84|
|phase err.(work): min =        0.00 max =           89.92 mean =        22.55|
|phase err.(test): min =        0.00 max =           89.37 mean =        21.58|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.822)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.40    108.27  17.28    None  None   None       |
|    all(noH): 2823   0      0.40    108.27  17.28    None  None   None       |
|    Sol.    : 438    0      4.62    93.93   44.35    None  None   None       |
|    Mac.    : 2385   0      0.40    108.27  12.30    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:     0.401 -  11.189: 1465   |   5:    54.338 -  65.126:   74        |
|      1:    11.189 -  21.976:  728   |   6:    65.126 -  75.913:   45        |
|      2:    21.976 -  32.763:  210   |   7:    75.913 -  86.700:   29        |
|      3:    32.763 -  43.551:  130   |   8:    86.700 -  97.488:   10        |
|      4:    43.551 -  54.338:  128   |   9:    97.488 - 108.275:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 377         
Filter by distance & map next to the model:
   mapped sites are within: 0.721 - 4.164
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 375 from: 377
   mapped sites are within: 0.721 - 4.164

peak=    7.367 closest distance to " O   HOH Z 342 " =    1.289
peak=    6.540 closest distance to " O   HOH Z 138 " =    1.525
peak=    6.527 closest distance to " CG  GLN A  77 " =    1.353
peak=    6.339 closest distance to " CG2 VAL A 230 " =    1.242
peak=    6.156 closest distance to " O   HOH Z 256 " =    1.044
peak=    6.012 closest distance to " O   HOH Z 159 " =    1.339
peak=    5.918 closest distance to " NH2 ARG A  66 " =    2.562
peak=    5.773 closest distance to " O   HOH Z  57 " =    1.338
peak=    5.673 closest distance to " O   LEU A  25 " =    1.093
peak=    5.592 closest distance to " O   HOH Z  46 " =    1.548
peak=    5.491 closest distance to " NE2 HIS A 115 " =    1.027
peak=    5.452 closest distance to " O   HOH Z 426 " =    1.387
peak=    5.378 closest distance to " O   SER A  62 " =    0.972
peak=    5.333 closest distance to " CB  GLN A  73 " =    1.276
peak=    5.173 closest distance to " CB  SER A  62 " =    1.143
peak=    5.149 closest distance to " CG  ARG A 138 " =    1.326
peak=    5.116 closest distance to " CG  LEU A   5 " =    1.618
peak=    5.039 closest distance to " O   HOH Z 352 " =    1.507
peak=    5.037 closest distance to " CG  ARG A  66 " =    1.383
peak=    5.009 closest distance to " O   HOH Z 199 " =    1.575
peak=    4.962 closest distance to " O   HOH Z 203 " =    1.025
peak=    4.949 closest distance to " CG1 ILE A 234 " =    1.396
peak=    4.893 closest distance to " N   SER A  62 " =    1.306
peak=    4.880 closest distance to " O   HOH Z 246 " =    1.787
peak=    4.828 closest distance to " CG  PRO A 280 " =    0.970
peak=    4.820 closest distance to " CB  ARG A 275 " =    0.982
peak=    4.819 closest distance to " C   VAL A 121 " =    0.992
peak=    4.777 closest distance to " N   ASP A 298 " =    1.033
peak=    4.773 closest distance to " CG1BVAL A 121 " =    1.417
peak=    4.773 closest distance to " OG ASER A 164 " =    1.197
peak=    4.731 closest distance to " CD  LYS A 289 " =    1.064
peak=    4.668 closest distance to " O   HOH Z 279 " =    1.497
peak=    4.655 closest distance to " O   HOH Z 131 " =    1.088
peak=    4.653 closest distance to " CB  ASP A  65 " =    1.117
peak=    4.632 closest distance to " CB  SER A  26 " =    0.979
peak=    4.619 closest distance to " CB BSER A 164 " =    0.938
peak=    4.609 closest distance to " O   GLN A  55 " =    0.994
peak=    4.586 closest distance to " CB  GLN A  88 " =    1.383
peak=    4.573 closest distance to " O   HOH Z 343 " =    1.786
peak=    4.556 closest distance to " CA  ILE A 120 " =    1.185
peak=    4.551 closest distance to " CG1 ILE A 120 " =    1.241
peak=    4.513 closest distance to " CD  GLN A  73 " =    1.269
peak=    4.497 closest distance to " O   HOH Z 126 " =    2.026
peak=    4.482 closest distance to " O   HOH Z  69 " =    1.323
peak=    4.478 closest distance to " O   HOH Z 374 " =    1.186
peak=    4.468 closest distance to " O   HOH Z 422 " =    1.451
peak=    4.454 closest distance to " OD1 ASN A  60 " =    1.253
peak=    4.442 closest distance to " CB  VAL A 296 " =    1.261
peak=    4.421 closest distance to " O   HOH Z  37 " =    1.322
peak=    4.415 closest distance to " O   HOH Z  57 " =    2.050
peak=    4.405 closest distance to " O   HOH Z 278 " =    1.893
peak=    4.387 closest distance to " O   HOH Z 390 " =    1.007
peak=    4.383 closest distance to " O   HOH Z  53 " =    1.519
peak=    4.375 closest distance to " O   HOH Z 156 " =    2.981
peak=    4.365 closest distance to " OD1 ASP A 238 " =    1.002
peak=    4.353 closest distance to " O   HOH Z  47 " =    2.007
peak=    4.327 closest distance to " N   VAL A 121 " =    0.881
peak=    4.300 closest distance to " O   HOH Z  62 " =    2.059
peak=    4.296 closest distance to " O   HOH Z 116 " =    1.318
peak=    4.278 closest distance to " O   ASP A 298 " =    1.011
peak=    4.271 closest distance to " N   VAL A  67 " =    1.016
peak=    4.262 closest distance to " O   HOH Z 124 " =    2.190
peak=    4.257 closest distance to " C   TYR A  30 " =    0.907
peak=    4.254 closest distance to " OD1 ASN A 301 " =    1.094
peak=    4.250 closest distance to " CB  ALA A 244 " =    1.180
peak=    4.244 closest distance to " CG2 VAL A  67 " =    0.951
peak=    4.235 closest distance to " OG  SER A  32 " =    1.101
peak=    4.218 closest distance to " CG AARG A 275 " =    1.246
peak=    4.203 closest distance to " O   ARG A  56 " =    1.188
peak=    4.195 closest distance to " N   PHE A  61 " =    0.721
peak=    4.169 closest distance to " CA  ALA A  21 " =    1.824
peak=    4.159 closest distance to " CG2 VAL A 296 " =    1.192
peak=    4.142 closest distance to " OD2 ASP A  65 " =    1.001
peak=    4.139 closest distance to " CB  ASN A 285 " =    1.058
peak=    4.136 closest distance to " CA  GLU A 152 " =    1.111
peak=    4.134 closest distance to " NH2 ARG A  56 " =    2.127
peak=    4.119 closest distance to " O   HOH Z 152 " =    1.896
peak=    4.118 closest distance to " CD  ARG A 269 " =    0.910
peak=    4.118 closest distance to " CA  GLY A 196 " =    1.055
peak=    4.104 closest distance to " C   PRO A  54 " =    0.946
peak=    4.098 closest distance to " O   HOH Z 427 " =    3.902
peak=    4.078 closest distance to " OG  SER A  62 " =    3.651
peak=    4.073 closest distance to " N   VAL A 121 " =    1.385
peak=    4.070 closest distance to " O   LYS A 289 " =    1.006
peak=    4.066 closest distance to " NZ  LYS A  76 " =    1.023
peak=    4.055 closest distance to " O   HOH Z 394 " =    2.025
peak=    4.054 closest distance to " CA  ALA A 295 " =    0.913
peak=    4.054 closest distance to " O   HOH Z 193 " =    1.798
peak=    4.037 closest distance to " O   PRO A 163 " =    1.018
peak=    4.032 closest distance to " CD BLYS A 290 " =    0.999
peak=    4.031 closest distance to " O   HOH Z 423 " =    1.654
peak=    4.030 closest distance to " O   HOH Z 331 " =    1.495
peak=    4.022 closest distance to " CB  LYS A  76 " =    1.217
peak=    4.019 closest distance to " O   HOH Z 402 " =    1.644
peak=    4.001 closest distance to " O   THR A  29 " =    0.891
peak=    3.973 closest distance to " CB  SER A  63 " =    1.323
peak=    3.972 closest distance to " ND1 HIS A  81 " =    1.510
peak=    3.972 closest distance to " O   HOH Z 357 " =    2.233
peak=    3.945 closest distance to " O   HOH Z 211 " =    1.640
peak=    3.940 closest distance to " CG  PRO A  54 " =    1.311
peak=    3.935 closest distance to " CA  LEU A 282 " =    1.130
peak=    3.918 closest distance to " CB BVAL A  41 " =    1.439
peak=    3.916 closest distance to " CG  PHE A 218 " =    1.129
peak=    3.913 closest distance to " O   GLN A  11 " =    0.894
peak=    3.907 closest distance to " O   HOH Z  20 " =    2.315
peak=    3.902 closest distance to " O   HOH Z 295 " =    1.355
peak=    3.893 closest distance to " O   HOH Z 199 " =    2.650
peak=    3.893 closest distance to " O   ALA A 114 " =    0.892
peak=    3.890 closest distance to " O   HOH Z 221 " =    1.658
peak=    3.881 closest distance to " O   HOH Z 137 " =    0.992
peak=    3.874 closest distance to " NH1BARG A 275 " =    1.187
peak=    3.867 closest distance to " O   HOH Z  43 " =    2.307
peak=    3.861 closest distance to " O   ARG A  66 " =    1.237
peak=    3.852 closest distance to " O   THR A 251 " =    1.287
peak=    3.846 closest distance to " O   HOH Z  80 " =    2.450
peak=    3.846 closest distance to " OE1 GLN A 183 " =    0.989
peak=    3.838 closest distance to " CB  PHE A  59 " =    0.826
peak=    3.820 closest distance to " O   HOH Z   4 " =    1.550
peak=    3.815 closest distance to " NE  ARG A 138 " =    1.244
peak=    3.807 closest distance to " CA  ARG A  36 " =    1.178
peak=    3.805 closest distance to " CB  SER A 273 " =    0.916
peak=    3.803 closest distance to " CB  GLN A  58 " =    0.995
peak=    3.802 closest distance to " O  BHOH Z  74 " =    1.259
peak=    3.798 closest distance to " O   HOH Z 237 " =    2.062
peak=    3.796 closest distance to " OE1 GLU A   2 " =    1.512
peak=    3.786 closest distance to " CB  PHE A  61 " =    1.116
peak=    3.777 closest distance to " CA  ALA A 165 " =    1.514
peak=    3.776 closest distance to " O   GLY A  57 " =    1.120
peak=    3.775 closest distance to " CG2 VAL A  78 " =    0.935
peak=    3.770 closest distance to " O   HOH Z 272 " =    1.719
peak=    3.761 closest distance to " CB  ALA A 114 " =    0.925
peak=    3.753 closest distance to " CB  TYR A 247 " =    1.022
peak=    3.752 closest distance to " CA  VAL A  41 " =    0.747
peak=    3.752 closest distance to " N   ILE A  33 " =    1.112
peak=    3.746 closest distance to " CB  ALA A  34 " =    1.254
peak=    3.740 closest distance to " N   SER A 164 " =    0.842
peak=    3.733 closest distance to " CB  PRO A 198 " =    1.194
peak=    3.731 closest distance to " CG1 VAL A 153 " =    1.431
peak=    3.720 closest distance to " CA  ALA A   9 " =    1.468
peak=    3.715 closest distance to " O   HOH Z 135 " =    1.707
peak=    3.712 closest distance to " CD  LYS A 166 " =    1.837
peak=    3.705 closest distance to " OD1 ASP A 162 " =    1.181
peak=    3.701 closest distance to " CG2 VAL A 268 " =    1.130
peak=    3.698 closest distance to " CB  MET A  47 " =    1.020
peak=    3.690 closest distance to " CB  ILE A 263 " =    0.908
peak=    3.688 closest distance to " O   SER A 164 " =    1.036
peak=    3.675 closest distance to " CB  ASN A  69 " =    0.907
peak=    3.668 closest distance to " NH1 ARG A  36 " =    1.209
peak=    3.668 closest distance to " NH1 ARG A 138 " =    0.944
peak=    3.667 closest distance to " O   HOH Z 227 " =    2.200
peak=    3.664 closest distance to " O   HOH Z  24 " =    1.888
peak=    3.656 closest distance to " N   ALA A 256 " =    1.231
peak=    3.654 closest distance to " O   HOH Z 270 " =    2.427
peak=    3.643 closest distance to " O   HOH Z 299 " =    1.769
peak=    3.640 closest distance to " O   HOH Z 363 " =    1.589
peak=    3.639 closest distance to " O   ASN A  69 " =    0.967
peak=    3.638 closest distance to " O   HOH Z 217 " =    1.933
peak=    3.635 closest distance to " O   HOH Z  22 " =    1.171
peak=    3.628 closest distance to " OE1 GLN A  11 " =    1.930
peak=    3.624 closest distance to " OE1 GLN A  77 " =    1.227
peak=    3.618 closest distance to " CD1 TRP A 274 " =    1.223
peak=    3.607 closest distance to " CE1 HIS A 108 " =    1.212
peak=    3.607 closest distance to " O   ILE A 151 " =    1.431
peak=    3.607 closest distance to " CA  GLY A  35 " =    1.244
peak=    3.605 closest distance to " O   HOH Z  14 " =    1.827
peak=    3.604 closest distance to " O   HOH Z  22 " =    3.269
peak=    3.603 closest distance to " O   HOH Z   9 " =    2.373
peak=    3.600 closest distance to " O   HOH Z 414 " =    1.313
peak=    3.594 closest distance to " OD2 ASP A 270 " =    0.896
peak=    3.588 closest distance to " CD1 PHE A  61 " =    0.969
peak=    3.584 closest distance to " CA  GLY A 302 " =    2.225
peak=    3.576 closest distance to " O   HOH Z 301 " =    1.692
peak=    3.572 closest distance to " O   HOH Z 316 " =    2.510
peak=    3.571 closest distance to " CA  ILE A 263 " =    1.081
peak=    3.563 closest distance to " O   HOH Z  11 " =    1.537
peak=    3.562 closest distance to " O   HOH Z  92 " =    1.434
peak=    3.559 closest distance to " N   TRP A 177 " =    1.453
peak=    3.554 closest distance to " CA  TRP A  70 " =    0.867
peak=    3.554 closest distance to " CE1 TYR A 116 " =    1.059
peak=    3.552 closest distance to " CB  GLU A   2 " =    1.079
peak=    3.546 closest distance to " O   ILE A 106 " =    1.811
peak=    3.544 closest distance to " CB  PRO A  54 " =    0.847
peak=    3.541 closest distance to " O   HOH Z 412 " =    3.308
peak=    3.541 closest distance to " O   HOH Z 417 " =    1.427
peak=    3.537 closest distance to " CA  LEU A   5 " =    1.026
peak=    3.533 closest distance to " N   ASN A  39 " =    1.328
peak=    3.532 closest distance to " CG  GLU A 236 " =    0.862
peak=    3.530 closest distance to " O   HOH Z 368 " =    1.517
peak=    3.522 closest distance to " CA  LEU A 101 " =    1.340
peak=    3.521 closest distance to " O   HOH Z   3 " =    1.600
peak=    3.505 closest distance to " CD  ARG A 159 " =    0.936
peak=    3.502 closest distance to " O   HOH Z 102 " =    1.427
peak=    3.501 closest distance to " O   SER A  26 " =    1.312
peak=    3.500 closest distance to " N   GLY A 111 " =    1.376
peak=    3.496 closest distance to " CB  GLU A 277 " =    1.115
peak=    3.495 closest distance to " O   GLU A   2 " =    1.122
peak=    3.493 closest distance to " O   HOH Z  49 " =    1.758
peak=    3.493 closest distance to " CB  TRP A 266 " =    0.930
peak=    3.491 closest distance to " O   HOH Z 271 " =    2.098
peak=    3.490 closest distance to " CG  PRO A 198 " =    1.360
peak=    3.486 closest distance to " O   HOH Z 126 " =    1.700
peak=    3.486 closest distance to " O   HOH Z 431 " =    1.947
peak=    3.475 closest distance to " CA  ALA A  43 " =    1.687
peak=    3.473 closest distance to " O   HOH Z 407 " =    2.849
peak=    3.468 closest distance to " O   GLY A  91 " =    1.479
peak=    3.466 closest distance to " O   HOH Z  39 " =    1.451
peak=    3.462 closest distance to " O   HOH Z 359 " =    2.833
peak=    3.462 closest distance to " O   HOH Z 189 " =    2.756
peak=    3.452 closest distance to " O   HOH Z 209 " =    1.321
peak=    3.450 closest distance to " O   ASN A 301 " =    2.745
peak=    3.436 closest distance to " CB  TYR A  30 " =    1.261
peak=    3.435 closest distance to " O   HOH Z  98 " =    2.033
peak=    3.434 closest distance to " CA  LEU A  83 " =    1.290
peak=    3.431 closest distance to " O   HOH Z 320 " =    1.484
peak=    3.430 closest distance to " CA  SER A  12 " =    1.216
peak=    3.427 closest distance to " O   HOH Z 340 " =    1.596
peak=    3.425 closest distance to " O   HOH Z  63 " =    2.049
peak=    3.424 closest distance to " O   HOH Z  97 " =    1.986
peak=    3.421 closest distance to " OG ASER A 134 " =    1.288
peak=    3.419 closest distance to " NE  ARG A  36 " =    1.336
peak=    3.418 closest distance to " CG2 VAL A 197 " =    1.311
peak=    3.417 closest distance to " O   HOH Z 404 " =    1.484
peak=    3.414 closest distance to " NE2 GLN A  58 " =    3.994
peak=    3.414 closest distance to " CA  PRO A  90 " =    0.959
peak=    3.412 closest distance to " O   HOH Z 194 " =    1.989
peak=    3.409 closest distance to " O   HOH Z 337 " =    2.265
peak=    3.408 closest distance to " O   HOH Z 303 " =    2.116
peak=    3.407 closest distance to " CD  LYS A 119 " =    1.203
peak=    3.402 closest distance to " O   HOH Z 272 " =    2.159
peak=    3.402 closest distance to " OD1 ASN A  69 " =    2.161
peak=    3.399 closest distance to " NE2 GLN A  88 " =    1.142
peak=    3.396 closest distance to " CA  TYR A 116 " =    1.758
peak=    3.394 closest distance to " O   HOH Z 258 " =    2.956
peak=    3.384 closest distance to " OD2 ASP A 298 " =    2.208
peak=    3.384 closest distance to " O   HOH Z  85 " =    2.154
peak=    3.382 closest distance to " N   TRP A 150 " =    1.157
peak=    3.382 closest distance to " CA  GLU A 277 " =    1.110
peak=    3.381 closest distance to " O   HOH Z 133 " =    1.657
peak=    3.380 closest distance to " O   HOH Z 335 " =    1.215
peak=    3.379 closest distance to " C   PRO A 163 " =    1.711
peak=    3.377 closest distance to " O   HOH Z 146 " =    1.955
peak=    3.376 closest distance to " O   HOH Z 422 " =    3.870
peak=    3.375 closest distance to " O   HOH Z  87 " =    2.148
peak=    3.371 closest distance to " O   HOH Z 375 " =    1.316
peak=    3.370 closest distance to " CA  PRO A 243 " =    0.924
peak=    3.367 closest distance to " NH1AARG A 145 " =    1.076
peak=    3.364 closest distance to " NH2BARG A 102 " =    0.922
peak=    3.359 closest distance to " CA  HIS A 115 " =    0.953
peak=    3.359 closest distance to " OG  SER A  32 " =    1.392
peak=    3.358 closest distance to " O   HOH Z 266 " =    2.371
peak=    3.356 closest distance to " CA  TRP A  85 " =    1.096
peak=    3.354 closest distance to " O   HOH Z 250 " =    1.903
peak=    3.353 closest distance to " O   ASP A  65 " =    0.895
peak=    3.348 closest distance to " C   ALA A 299 " =    0.832
peak=    3.346 closest distance to " CD2 TYR A  68 " =    0.974
peak=    3.342 closest distance to " O   HOH Z 108 " =    1.554
peak=    3.341 closest distance to " O   HOH Z   1 " =    2.853
peak=    3.338 closest distance to " O   ASP A 132 " =    3.664
peak=    3.337 closest distance to " OG1 THR A  31 " =    1.043
peak=    3.337 closest distance to " CD1 LEU A 255 " =    1.345
peak=    3.334 closest distance to " NH2 ARG A  79 " =    1.400
peak=    3.333 closest distance to " CB  VAL A 265 " =    1.311
peak=    3.331 closest distance to " CB  VAL A 230 " =    1.155
peak=    3.330 closest distance to " NH2BARG A 145 " =    1.874
peak=    3.328 closest distance to " O   HOH Z 343 " =    1.467
peak=    3.326 closest distance to " CG  GLN A  73 " =    2.924
peak=    3.321 closest distance to " O   ALA A  34 " =    1.224
peak=    3.316 closest distance to " CA  THR A 246 " =    0.970
peak=    3.316 closest distance to " O   HOH Z 425 " =    1.472
peak=    3.315 closest distance to " O   HOH Z 382 " =    1.033
peak=    3.312 closest distance to " O   HOH Z 284 " =    1.638
peak=    3.309 closest distance to " O   HOH Z 130 " =    1.307
peak=    3.306 closest distance to " CB  ASN A 187 " =    1.132
peak=    3.306 closest distance to " O   HOH Z  44 " =    2.055
peak=    3.305 closest distance to " OD1 ASP A 272 " =    1.087
peak=    3.301 closest distance to " O   HOH Z  66 " =    2.027
peak=    3.297 closest distance to " NE2 GLN A  89 " =    1.240
peak=    3.295 closest distance to " ND2 ASN A  45 " =    1.333
peak=    3.294 closest distance to " O   HOH Z 195 " =    1.703
peak=    3.291 closest distance to " O   HOH Z 214 " =    1.712
peak=    3.287 closest distance to " CA  ASN A  74 " =    1.287
peak=    3.282 closest distance to " O   HOH Z 202 " =    1.721
peak=    3.281 closest distance to " O   HOH Z  61 " =    1.604
peak=    3.279 closest distance to " N   PHE A  59 " =    1.161
peak=    3.278 closest distance to " O   ARG A 275 " =    0.853
peak=    3.277 closest distance to " CA  ALA A 248 " =    1.303
peak=    3.277 closest distance to " O   HOH Z 220 " =    1.495
peak=    3.275 closest distance to " OD2 ASP A  50 " =    1.166
peak=    3.270 closest distance to " O   HOH Z 324 " =    1.876
peak=    3.270 closest distance to " CA  ALA A 100 " =    1.134
peak=    3.269 closest distance to " OE2 GLU A 236 " =    1.263
peak=    3.265 closest distance to " CB  ASN A 217 " =    1.951
peak=    3.261 closest distance to " CH2 TRP A 150 " =    1.212
peak=    3.261 closest distance to " N   ASN A 224 " =    1.267
peak=    3.260 closest distance to " CB  ALA A 129 " =    0.885
peak=    3.252 closest distance to " O   HOH Z 379 " =    3.152
peak=    3.247 closest distance to " O   HOH Z 423 " =    2.040
peak=    3.247 closest distance to " O   HOH Z 350 " =    0.913
peak=    3.242 closest distance to " O   HOH Z  14 " =    2.228
peak=    3.233 closest distance to " CG2 THR A 251 " =    1.329
peak=    3.231 closest distance to " CZ2 TRP A 179 " =    1.641
peak=    3.228 closest distance to " CD2 LEU A 101 " =    1.915
peak=    3.227 closest distance to " CG2 ILE A  49 " =    2.221
peak=    3.227 closest distance to " O   HOH Z 206 " =    1.352
peak=    3.226 closest distance to " O   HOH Z 277 " =    1.474
peak=    3.225 closest distance to " OG  SER A   3 " =    1.109
peak=    3.225 closest distance to " CB  ASN A 148 " =    2.069
peak=    3.223 closest distance to " CA  SER A  63 " =    1.325
peak=    3.220 closest distance to " OG  SER A  26 " =    1.621
peak=    3.220 closest distance to " O   HOH Z 258 " =    1.832
peak=    3.220 closest distance to " O   HOH Z 163 " =    2.003
peak=    3.219 closest distance to " O   HOH Z 347 " =    1.128
peak=    3.212 closest distance to " O   HOH Z  54 " =    0.915
peak=    3.212 closest distance to " NE BARG A 190 " =    1.155
peak=    3.211 closest distance to " CG1 ILE A 263 " =    1.565
peak=    3.207 closest distance to " O   HOH Z 337 " =    1.428
peak=    3.205 closest distance to " CG ALYS A 290 " =    1.480
peak=    3.203 closest distance to " O   HOH Z  19 " =    1.415
peak=    3.201 closest distance to " CA  LEU A 143 " =    1.228
peak=    3.199 closest distance to " CB  MET A  40 " =    0.861
peak=    3.199 closest distance to " CD  ARG A 138 " =    1.212
peak=    3.198 closest distance to " O   ALA A  10 " =    1.636
peak=    3.197 closest distance to " O   HOH Z 299 " =    3.941
peak=    3.196 closest distance to " O   HOH Z 265 " =    2.588
peak=    3.191 closest distance to " O   HOH Z 389 " =    2.045
peak=    3.191 closest distance to " O   HOH Z 189 " =    3.376
peak=    3.188 closest distance to " OD1 ASN A  74 " =    1.663
peak=    3.181 closest distance to " O   PRO A 198 " =    1.542
peak=    3.179 closest distance to " CA  GLY A  23 " =    1.021
peak=    3.177 closest distance to " O   HOH Z 403 " =    2.120
peak=    3.170 closest distance to " CB  ASP A 140 " =    0.902
peak=    3.167 closest distance to " CA  ALA A 160 " =    1.095
peak=    3.158 closest distance to " O   HOH Z 175 " =    2.535
peak=    3.156 closest distance to " CB  PRO A  90 " =    1.370
peak=    3.155 closest distance to " CB  SER A 258 " =    1.166
peak=    3.153 closest distance to " O   HOH Z 117 " =    1.113
peak=    3.150 closest distance to " O   ASN A 285 " =    0.892
peak=    3.143 closest distance to " NH2 ARG A  36 " =    2.080
peak=    3.142 closest distance to " CB  ALA A 158 " =    1.683
peak=    3.140 closest distance to " O   HOH Z 358 " =    1.683
peak=    3.139 closest distance to " CA  GLY A 147 " =    0.752
peak=    3.139 closest distance to " O   HOH Z 120 " =    1.161
peak=    3.138 closest distance to " CB  LEU A 261 " =    1.416
peak=    3.134 closest distance to " N   LYS A 193 " =    1.014
peak=    3.133 closest distance to " O   SER A 164 " =    1.095
peak=    3.132 closest distance to " O   HOH Z 139 " =    4.164
peak=    3.128 closest distance to " CA  ARG A 138 " =    0.854
peak=    3.128 closest distance to " NZ  LYS A 117 " =    3.182
peak=    3.126 closest distance to " O   HOH Z 232 " =    1.337
peak=    3.126 closest distance to " O   GLY A 262 " =    0.845
peak=    3.124 closest distance to " CD  ARG A  66 " =    1.380
peak=    3.124 closest distance to " CD2 HIS A  81 " =    1.431
peak=    3.123 closest distance to " O   HOH Z  88 " =    3.820
peak=    3.121 closest distance to " O   HOH Z 204 " =    1.527
peak=    3.117 closest distance to " CD1 LEU A 300 " =    0.997
peak=    3.113 closest distance to " CG  HIS A 115 " =    0.932
peak=    3.111 closest distance to " O   HOH Z 205 " =    1.212
peak=    3.109 closest distance to " CE  LYS A 119 " =    1.663
peak=    3.107 closest distance to " O   HOH Z 420 " =    2.005
peak=    3.106 closest distance to " NE2 HIS A  86 " =    1.259
peak=    3.105 closest distance to " CZ  TYR A  68 " =    0.780
peak=    3.105 closest distance to " CA  ARG A 102 " =    1.495
peak=    3.102 closest distance to " O   HOH Z 368 " =    2.633
peak=    3.097 closest distance to " CA  GLY A  75 " =    0.960
peak=    3.087 closest distance to " O   HOH Z 379 " =    2.201
peak=    3.082 closest distance to " CB  TRP A 179 " =    1.569
peak=    3.069 closest distance to " CG  TRP A  85 " =    1.120
peak=    3.062 closest distance to " N   GLU A  53 " =    1.549
peak=    3.058 closest distance to " OG1 THR A 294 " =    2.226
peak=    3.056 closest distance to " CB  ALA A 114 " =    1.158
peak=    3.055 closest distance to " O   HOH Z 344 " =    2.263
peak=    3.051 closest distance to " O   HOH Z 271 " =    1.417
peak=    3.045 closest distance to " CB  PRO A 163 " =    3.709
peak=    3.042 closest distance to " CB  GLU A  53 " =    1.180
peak=    3.040 closest distance to " O   THR A  31 " =    1.574

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 242         
Filter by distance & map next to the model:
   mapped sites are within: 0.505 - 5.173
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 240 from: 242
   mapped sites are within: 0.753 - 5.173

peak=   -5.260 closest distance to " CA  SER A 164 " =    1.368
peak=   -4.768 closest distance to " CA  ALA A 114 " =    1.070
peak=   -4.749 closest distance to " O   VAL A 121 " =    1.133
peak=   -4.644 closest distance to " CG2 VAL A 230 " =    0.910
peak=   -4.596 closest distance to " N   VAL A  67 " =    0.985
peak=   -4.406 closest distance to " O   HOH Z 292 " =    4.597
peak=   -4.378 closest distance to " OG  SER A  32 " =    1.148
peak=   -4.321 closest distance to " NE2 GLN A  88 " =    0.879
peak=   -4.313 closest distance to " NH2 ARG A  36 " =    1.058
peak=   -4.298 closest distance to " N   ARG A 275 " =    0.992
peak=   -4.287 closest distance to " O   HOH Z 159 " =    1.526
peak=   -4.255 closest distance to " CA  GLN A  58 " =    1.064
peak=   -4.244 closest distance to " NH2 ARG A  66 " =    1.321
peak=   -4.217 closest distance to " N   GLY A  75 " =    1.287
peak=   -4.201 closest distance to " CB  SER A  62 " =    1.086
peak=   -4.155 closest distance to " C   TYR A  30 " =    0.824
peak=   -4.151 closest distance to " O   HOH Z 380 " =    4.213
peak=   -4.111 closest distance to " CG  ASN A 284 " =    1.829
peak=   -4.108 closest distance to " CD2 HIS A 115 " =    0.978
peak=   -4.103 closest distance to " CB  SER A  26 " =    1.007
peak=   -4.071 closest distance to " CB  ALA A 100 " =    2.025
peak=   -4.040 closest distance to " O   HOH Z 422 " =    2.248
peak=   -4.028 closest distance to " CD2 LEU A 237 " =    2.477
peak=   -3.988 closest distance to " C   ALA A 299 " =    0.927
peak=   -3.944 closest distance to " O   HOH Z  52 " =    2.128
peak=   -3.934 closest distance to " O   HOH Z 435 " =    2.211
peak=   -3.925 closest distance to " N   ASP A 272 " =    1.268
peak=   -3.911 closest distance to " OD2 ASP A 171 " =    1.775
peak=   -3.906 closest distance to " CD2 PHE A  59 " =    2.538
peak=   -3.900 closest distance to " OG1 THR A  82 " =    1.810
peak=   -3.896 closest distance to " O   ALA A  34 " =    1.912
peak=   -3.880 closest distance to " O   HOH Z 196 " =    2.483
peak=   -3.824 closest distance to " NH2 ARG A  66 " =    1.760
peak=   -3.820 closest distance to " OD1 ASN A 301 " =    0.881
peak=   -3.818 closest distance to " O   HOH Z 166 " =    1.667
peak=   -3.817 closest distance to " O   ALA A   1 " =    2.226
peak=   -3.809 closest distance to " N   LEU A  25 " =    1.245
peak=   -3.800 closest distance to " C   ASN A 285 " =    2.413
peak=   -3.794 closest distance to " OG ASER A 134 " =    0.941
peak=   -3.790 closest distance to " N   ASP A  65 " =    1.070
peak=   -3.781 closest distance to " CB  SER A  62 " =    2.153
peak=   -3.753 closest distance to " OE1 GLN A 183 " =    0.848
peak=   -3.752 closest distance to " NE1 TRP A  85 " =    1.081
peak=   -3.751 closest distance to " CE3 TRP A  85 " =    2.361
peak=   -3.749 closest distance to " CG  ASP A  50 " =    2.094
peak=   -3.729 closest distance to " CD  GLU A 236 " =    1.093
peak=   -3.708 closest distance to " O   HOH Z 316 " =    2.191
peak=   -3.696 closest distance to " O   HOH Z 309 " =    1.014
peak=   -3.690 closest distance to " CD  ARG A  14 " =    3.189
peak=   -3.690 closest distance to " OG1 THR A 294 " =    2.821
peak=   -3.678 closest distance to " O   HOH Z 150 " =    2.774
peak=   -3.652 closest distance to " OD2 ASP A 270 " =    1.178
peak=   -3.645 closest distance to " CA  SER A   3 " =    1.254
peak=   -3.619 closest distance to " CD2 PHE A  61 " =    1.875
peak=   -3.615 closest distance to " N   VAL A  67 " =    0.753
peak=   -3.608 closest distance to " O   ARG A  56 " =    1.067
peak=   -3.606 closest distance to " OD1 ASP A 107 " =    1.479
peak=   -3.605 closest distance to " N   THR A 264 " =    1.439
peak=   -3.603 closest distance to " OD2 ASP A  65 " =    1.234
peak=   -3.599 closest distance to " O   HOH Z 151 " =    1.353
peak=   -3.592 closest distance to " C   GLY A  91 " =    1.624
peak=   -3.592 closest distance to " CG2BVAL A  41 " =    2.533
peak=   -3.586 closest distance to " O   HOH Z 295 " =    0.859
peak=   -3.582 closest distance to " O   GLN A  88 " =    0.949
peak=   -3.579 closest distance to " O   HOH Z  46 " =    1.154
peak=   -3.575 closest distance to " O   HOH Z 423 " =    3.158
peak=   -3.573 closest distance to " O   HOH Z 396 " =    1.966
peak=   -3.572 closest distance to " N   GLU A   2 " =    1.118
peak=   -3.570 closest distance to " O   HOH Z  69 " =    0.800
peak=   -3.565 closest distance to " CB  GLN A  73 " =    0.894
peak=   -3.565 closest distance to " O   HOH Z 325 " =    1.544
peak=   -3.563 closest distance to " CG  GLU A  53 " =    1.497
peak=   -3.555 closest distance to " CD  GLN A  77 " =    0.844
peak=   -3.551 closest distance to " CZ  TYR A  30 " =    1.127
peak=   -3.551 closest distance to " O   HOH Z 132 " =    1.074
peak=   -3.550 closest distance to " O   HOH Z  46 " =    1.436
peak=   -3.549 closest distance to " CB  LYS A  76 " =    2.084
peak=   -3.548 closest distance to " CG  PRO A 243 " =    1.369
peak=   -3.537 closest distance to " CG  ARG A 138 " =    0.898
peak=   -3.526 closest distance to " O   TYR A 116 " =    0.947
peak=   -3.524 closest distance to " O   HOH Z 159 " =    1.196
peak=   -3.521 closest distance to " CG2 ILE A  49 " =    2.559
peak=   -3.506 closest distance to " CG  TYR A 169 " =    2.089
peak=   -3.502 closest distance to " N   PHE A  59 " =    0.969
peak=   -3.501 closest distance to " O   HOH Z 377 " =    1.947
peak=   -3.500 closest distance to " O   HOH Z 186 " =    1.572
peak=   -3.494 closest distance to " O   HOH Z 275 " =    1.293
peak=   -3.491 closest distance to " CB  TRP A 150 " =    1.692
peak=   -3.485 closest distance to " N   PRO A 163 " =    0.876
peak=   -3.484 closest distance to " O   PRO A 198 " =    1.237
peak=   -3.480 closest distance to " O   GLY A  80 " =    1.028
peak=   -3.480 closest distance to " O   HOH Z 221 " =    1.238
peak=   -3.479 closest distance to " CB  ALA A 291 " =    2.355
peak=   -3.478 closest distance to " CB  GLN A  55 " =    1.699
peak=   -3.467 closest distance to " O   ARG A 219 " =    1.809
peak=   -3.461 closest distance to " O   HOH Z 342 " =    1.354
peak=   -3.460 closest distance to " O   HOH Z  94 " =    2.433
peak=   -3.457 closest distance to " CB  SER A 276 " =    1.026
peak=   -3.451 closest distance to " O   PHE A  38 " =    1.211
peak=   -3.443 closest distance to " O   HOH Z 158 " =    1.815
peak=   -3.442 closest distance to " O   PRO A  54 " =    1.478
peak=   -3.442 closest distance to " O   GLN A  73 " =    2.533
peak=   -3.434 closest distance to " CG2 THR A 251 " =    1.339
peak=   -3.434 closest distance to " CD1 PHE A  59 " =    1.773
peak=   -3.433 closest distance to " O   HOH Z 414 " =    1.599
peak=   -3.431 closest distance to " O   HOH Z 256 " =    1.606
peak=   -3.431 closest distance to " O   TYR A 247 " =    2.805
peak=   -3.429 closest distance to " CG2BVAL A 121 " =    0.991
peak=   -3.421 closest distance to " O   HOH Z 314 " =    2.412
peak=   -3.415 closest distance to " OG  SER A  63 " =    1.272
peak=   -3.413 closest distance to " O   HOH Z 198 " =    1.341
peak=   -3.411 closest distance to " NH1BARG A 190 " =    2.061
peak=   -3.407 closest distance to " CA  ALA A 137 " =    2.631
peak=   -3.405 closest distance to " OD2 ASP A 298 " =    2.248
peak=   -3.404 closest distance to " CZ3 TRP A  70 " =    1.447
peak=   -3.401 closest distance to " C   GLN A  55 " =    0.953
peak=   -3.395 closest distance to " CG AARG A 102 " =    2.036
peak=   -3.393 closest distance to " N   PHE A  61 " =    0.924
peak=   -3.392 closest distance to " OG  SER A 206 " =    1.618
peak=   -3.392 closest distance to " C   SER A  28 " =    0.929
peak=   -3.390 closest distance to " CB  ALA A  64 " =    1.997
peak=   -3.389 closest distance to " O   HOH Z 427 " =    0.972
peak=   -3.384 closest distance to " O   HOH Z  53 " =    1.841
peak=   -3.383 closest distance to " SD  MET A  93 " =    1.815
peak=   -3.378 closest distance to " CA  GLY A  98 " =    1.823
peak=   -3.375 closest distance to " O   HOH Z  37 " =    1.182
peak=   -3.372 closest distance to " CD2 TYR A 293 " =    1.891
peak=   -3.364 closest distance to " CG  GLU A   2 " =    1.095
peak=   -3.360 closest distance to " O   HOH Z 266 " =    4.572
peak=   -3.358 closest distance to " CD1 LEU A   5 " =    1.264
peak=   -3.357 closest distance to " CG2 THR A 182 " =    2.350
peak=   -3.355 closest distance to " O   HOH Z 410 " =    2.426
peak=   -3.352 closest distance to " O   HOH Z  48 " =    3.672
peak=   -3.350 closest distance to " O   LYS A  76 " =    1.048
peak=   -3.348 closest distance to " N   ALA A 244 " =    1.049
peak=   -3.339 closest distance to " O   VAL A  67 " =    2.782
peak=   -3.337 closest distance to " CA  VAL A 121 " =    1.023
peak=   -3.333 closest distance to " O   ALA A 161 " =    1.303
peak=   -3.328 closest distance to " CD1 TRP A 179 " =    0.976
peak=   -3.327 closest distance to " O   LEU A 167 " =    1.626
peak=   -3.325 closest distance to " O   HOH Z  50 " =    2.245
peak=   -3.320 closest distance to " CD  ARG A 269 " =    2.603
peak=   -3.319 closest distance to " O   HOH Z 222 " =    1.221
peak=   -3.319 closest distance to " OG  SER A  87 " =    1.467
peak=   -3.315 closest distance to " NE  ARG A 138 " =    1.241
peak=   -3.313 closest distance to " OD2 ASP A 132 " =    1.720
peak=   -3.309 closest distance to " CA  VAL A 197 " =    0.989
peak=   -3.306 closest distance to " N   VAL A  72 " =    0.930
peak=   -3.306 closest distance to " O   LYS A 289 " =    3.096
peak=   -3.304 closest distance to " O   HOH Z 134 " =    1.994
peak=   -3.295 closest distance to " O   THR A  18 " =    1.700
peak=   -3.295 closest distance to " O   HOH Z 161 " =    0.980
peak=   -3.293 closest distance to " O   HOH Z 142 " =    2.521
peak=   -3.292 closest distance to " O   HOH Z  43 " =    1.647
peak=   -3.291 closest distance to " O   HOH Z 146 " =    1.654
peak=   -3.290 closest distance to " O   LEU A 255 " =    1.292
peak=   -3.290 closest distance to " O   HOH Z 141 " =    0.936
peak=   -3.290 closest distance to " O   HOH Z  92 " =    1.307
peak=   -3.288 closest distance to " O   THR A  31 " =    1.635
peak=   -3.287 closest distance to " ND2 ASN A  69 " =    1.220
peak=   -3.286 closest distance to " O   GLN A  58 " =    0.990
peak=   -3.284 closest distance to " O   HOH Z 232 " =    2.022
peak=   -3.283 closest distance to " O  BHOH Z  74 " =    0.985
peak=   -3.282 closest distance to " CD2 LEU A 261 " =    2.329
peak=   -3.280 closest distance to " CA  GLY A  91 " =    1.731
peak=   -3.273 closest distance to " CG1 VAL A 296 " =    1.340
peak=   -3.272 closest distance to " OG BSER A  99 " =    1.510
peak=   -3.269 closest distance to " O   HOH Z 281 " =    2.691
peak=   -3.268 closest distance to " OG ASER A 258 " =    1.042
peak=   -3.266 closest distance to " OD1 ASN A 301 " =    1.677
peak=   -3.265 closest distance to " OE2 GLU A   2 " =    1.763
peak=   -3.259 closest distance to " O   HOH Z 109 " =    1.175
peak=   -3.259 closest distance to " O   HOH Z 130 " =    2.307
peak=   -3.256 closest distance to " O   HOH Z  50 " =    1.081
peak=   -3.253 closest distance to " O   THR A  29 " =    0.841
peak=   -3.253 closest distance to " O   TYR A  15 " =    1.291
peak=   -3.245 closest distance to " OD1 ASP A 298 " =    0.760
peak=   -3.243 closest distance to " O   HOH Z 175 " =    5.173
peak=   -3.242 closest distance to " O   HOH Z 250 " =    1.148
peak=   -3.239 closest distance to " O   LYS A 289 " =    0.837
peak=   -3.234 closest distance to " NE  ARG A  24 " =    1.722
peak=   -3.234 closest distance to " O   HOH Z  30 " =    2.497
peak=   -3.233 closest distance to " O   HOH Z 329 " =    1.509
peak=   -3.226 closest distance to " CG  ASP A 162 " =    1.565
peak=   -3.224 closest distance to " SG  CYS A 168 " =    1.232
peak=   -3.224 closest distance to " CA  SER A 276 " =    1.396
peak=   -3.223 closest distance to " O   HOH Z 345 " =    2.440
peak=   -3.220 closest distance to " CD  PRO A 198 " =    1.578
peak=   -3.220 closest distance to " CB  SER A 288 " =    1.886
peak=   -3.218 closest distance to " NH2 ARG A  79 " =    1.553
peak=   -3.215 closest distance to " O   HOH Z 130 " =    0.933
peak=   -3.214 closest distance to " O   HOH Z 289 " =    1.607
peak=   -3.212 closest distance to " O   HOH Z 168 " =    2.478
peak=   -3.208 closest distance to " O   HOH Z  13 " =    0.949
peak=   -3.206 closest distance to " O   HOH Z 263 " =    3.359
peak=   -3.205 closest distance to " O   HOH Z  37 " =    2.743
peak=   -3.203 closest distance to " CA  LYS A 117 " =    1.124
peak=   -3.199 closest distance to " O   HOH Z 227 " =    1.052
peak=   -3.198 closest distance to " CD  PRO A 163 " =    1.782
peak=   -3.198 closest distance to " CA  GLY A 133 " =    1.981
peak=   -3.198 closest distance to " O   HOH Z 137 " =    1.774
peak=   -3.192 closest distance to " CB  ALA A 161 " =    2.454
peak=   -3.186 closest distance to " CA  GLY A 203 " =    2.251
peak=   -3.178 closest distance to " O   HOH Z 109 " =    3.646
peak=   -3.173 closest distance to " CG  ARG A 259 " =    2.494
peak=   -3.161 closest distance to " O   TRP A 150 " =    1.125
peak=   -3.158 closest distance to " O   PHE A  61 " =    0.911
peak=   -3.156 closest distance to " O   TRP A 179 " =    1.975
peak=   -3.142 closest distance to " O   HOH Z 391 " =    1.277
peak=   -3.140 closest distance to " O   HOH Z 274 " =    2.543
peak=   -3.138 closest distance to " O   HOH Z   1 " =    1.411
peak=   -3.136 closest distance to " CB  HIS A  81 " =    1.826
peak=   -3.131 closest distance to " O   ASP A 298 " =    1.390
peak=   -3.129 closest distance to " O   THR A   4 " =    1.211
peak=   -3.128 closest distance to " CB  THR A 157 " =    2.387
peak=   -3.127 closest distance to " O   HOH Z 417 " =    1.268
peak=   -3.126 closest distance to " O   HOH Z 379 " =    3.597
peak=   -3.124 closest distance to " OD1 ASN A  39 " =    2.209
peak=   -3.124 closest distance to " O   HOH Z 139 " =    3.552
peak=   -3.121 closest distance to " O   HOH Z 186 " =    1.426
peak=   -3.119 closest distance to " O   HOH Z 174 " =    1.444
peak=   -3.117 closest distance to " O   GLY A 118 " =    1.746
peak=   -3.116 closest distance to " CG  PHE A 130 " =    1.777
peak=   -3.115 closest distance to " CB  LYS A 166 " =    2.492
peak=   -3.100 closest distance to " CA  ASN A  69 " =    1.288
peak=   -3.096 closest distance to " CG1 VAL A  67 " =    2.417
peak=   -3.096 closest distance to " C   ASN A 187 " =    1.833
peak=   -3.092 closest distance to " O   HOH Z 189 " =    1.440
peak=   -3.092 closest distance to " O   HOH Z 137 " =    1.046
peak=   -3.088 closest distance to " O   HOH Z 193 " =    1.213
peak=   -3.087 closest distance to " O   HOH Z 413 " =    1.546
peak=   -3.082 closest distance to " OXT GLY A 302 " =    3.097
peak=   -3.079 closest distance to " C   LEU A 101 " =    0.984
peak=   -3.074 closest distance to " CG  GLN A  73 " =    1.544
peak=   -3.071 closest distance to " O   HOH Z 185 " =    2.081
peak=   -3.069 closest distance to " OG  SER A 273 " =    2.151
peak=   -3.065 closest distance to " CD  ARG A 138 " =    2.545
peak=   -3.050 closest distance to " O   HOH Z 208 " =    0.877
peak=   -3.041 closest distance to " O   SER A  62 " =    1.266
peak=   -3.038 closest distance to " O   HOH Z 137 " =    1.232

================= 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    :  0.5145 0.5126   6.313877e+00   6.302982e+00
   1_bss:  0.5067 0.5051   6.311479e+00   6.298471e+00
   1_xyz:  0.4569 0.4782   6.261054e+00   6.277203e+00
   1_adp:  0.4221 0.4769   6.224349e+00   6.272578e+00
   1_occ:  0.4218 0.4774   6.223958e+00   6.272954e+00
   2_bss:  0.4195 0.4737   6.225320e+00   6.272651e+00
   2_xyz:  0.3777 0.4462   6.161427e+00   6.248900e+00
   2_adp:  0.3724 0.4436   6.156465e+00   6.245402e+00
   2_occ:  0.3723 0.4437   6.156044e+00   6.245199e+00
   3_bss:  0.3726 0.4421   6.155998e+00   6.244765e+00
   3_xyz:  0.3134 0.3871   6.029611e+00   6.157456e+00
   3_adp:  0.2940 0.3777   5.993024e+00   6.141884e+00
   3_occ:  0.2938 0.3772   5.992206e+00   6.140909e+00
   4_bss:  0.2928 0.3760   5.990644e+00   6.138532e+00
   4_xyz:  0.2362 0.3085   5.807108e+00   5.993245e+00
   4_adp:  0.2104 0.2835   5.717623e+00   5.924751e+00
   4_occ:  0.2101 0.2834   5.716901e+00   5.924260e+00
   5_bss:  0.2103 0.2832   5.715132e+00   5.923135e+00
   5_xyz:  0.1807 0.2473   5.578694e+00   5.796820e+00
   5_adp:  0.1697 0.2277   5.515245e+00   5.725196e+00
   5_occ:  0.1695 0.2274   5.514847e+00   5.725018e+00
   5_bss:  0.1700 0.2280   5.518495e+00   5.728037e+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   5.331  10.492   7.419   0.000   0.000   0.000
   1_xyz:  0.300  20.000   5.331  10.492   7.419   0.000   0.000   0.000
   1_adp:  0.300  20.000   5.331  10.492   7.419   0.000   0.000   0.000
   1_occ:  0.300  20.000   5.331  10.492   7.419   0.000   0.000   0.000
   2_bss:  0.313  32.849   2.088   5.958   4.191   0.000   0.000   0.000
   2_xyz:  0.313  32.849   2.088   5.958   4.191   0.000   0.000   0.000
   2_adp:  0.313  32.849   2.088   5.958   4.191   0.000   0.000   0.000
   2_occ:  0.313  32.849   2.088   5.958   4.191   0.000   0.000   0.000
   3_bss:  0.302  32.849   1.222   4.212   2.541   0.000   0.000   0.000
   3_xyz:  0.302  32.849   1.222   4.212   2.541   0.000   0.000   0.000
   3_adp:  0.302  32.849   1.222   4.212   2.541   0.000   0.000   0.000
   3_occ:  0.302  32.849   1.222   4.212   2.541   0.000   0.000   0.000
   4_bss:  0.310  35.274   0.400   2.657   1.099   0.000   0.000   0.000
   4_xyz:  0.310  35.274   0.400   2.657   1.099   0.000   0.000   0.000
   4_adp:  0.310  35.274   0.400   2.657   1.099   0.000   0.000   0.000
   4_occ:  0.310  35.274   0.400   2.657   1.099   0.000   0.000   0.000
   5_bss:  0.320  50.330  -0.045   1.781   0.609   0.000   0.000   0.000
   5_xyz:  0.320  50.330  -0.045   1.781   0.609   0.000   0.000   0.000
   5_adp:  0.320  50.330  -0.045   1.781   0.609   0.000   0.000   0.000
   5_occ:  0.320  50.330  -0.045   1.781   0.609   0.000   0.000   0.000
   5_bss:  0.327  52.850  -0.747   0.830  -0.083   0.000   0.000   0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  66.733 0.3059  0.3669    85003.440
   1_bss:  66.181 0.3117  0.4573    82485.628
   1_xyz:  61.295 0.3744  0.5405    72358.118
   1_adp:  61.112 0.3763  0.6212    71310.037
   1_occ:  61.177 0.3754  0.6186    71473.502
   2_bss:  61.047 0.3769  0.5576    71102.573
   2_xyz:  56.159 0.4401  0.6619    63826.651
   2_adp:  54.100 0.4671  0.7085    61867.500
   2_occ:  54.092 0.4672  0.7079    61775.583
   3_bss:  53.936 0.4690  0.6785    61369.396
   3_xyz:  43.875 0.5947  0.8501    43748.722
   3_adp:  42.364 0.6130  0.8640    41270.766
   3_occ:  42.320 0.6135  0.8643    41126.023
   4_bss:  42.162 0.6152  0.8287    40792.754
   4_xyz:  32.993 0.7230  0.9387    26221.247
   4_adp:  29.637 0.7609  0.9476    22003.875
   4_occ:  29.616 0.7611  0.9475    21966.739
   5_bss:  29.468 0.7626  0.9295    21762.772
   5_xyz:  24.933 0.8105  0.9639    15908.698
   5_adp:  22.400 0.8374  0.9702    13557.847
   5_occ:  22.398 0.8375  0.9702    13560.344
   5_bss:  22.456 0.8371  0.9576    13688.644
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :  24.226  0.414  2.119 33.790  0.145  4.089   5.3642e+01
   1_bss:  24.226  0.414  2.119 33.790  0.145  4.089   5.3642e+01
   1_xyz:   1.813  0.014  0.110 18.508  0.007  4.119   1.6234e-01
   1_adp:   1.813  0.014  0.110 18.508  0.007  4.119   1.6234e-01
   1_occ:   1.813  0.014  0.110 18.508  0.007  4.119   1.6234e-01
   2_bss:   1.813  0.014  0.110 18.508  0.007  4.119   1.6234e-01
   2_xyz:   1.283  0.009  0.081 17.414  0.005  4.107   1.1577e-01
   2_adp:   1.283  0.009  0.081 17.414  0.005  4.107   1.1577e-01
   2_occ:   1.283  0.009  0.081 17.414  0.005  4.107   1.1577e-01
   3_bss:   1.283  0.009  0.081 17.414  0.005  4.107   1.1577e-01
   3_xyz:   1.397  0.010  0.098 16.970  0.005  4.112   1.1695e-01
   3_adp:   1.397  0.010  0.098 16.970  0.005  4.112   1.1695e-01
   3_occ:   1.397  0.010  0.098 16.970  0.005  4.112   1.1695e-01
   4_bss:   1.397  0.010  0.098 16.970  0.005  4.112   1.1695e-01
   4_xyz:   1.281  0.011  0.083 16.285  0.005  4.114   1.0153e-01
   4_adp:   1.281  0.011  0.083 16.285  0.005  4.114   1.0153e-01
   4_occ:   1.281  0.011  0.083 16.285  0.005  4.114   1.0153e-01
   5_bss:   1.281  0.011  0.083 16.285  0.005  4.114   1.0153e-01
   5_xyz:   0.992  0.006  0.071 15.557  0.004  4.121   6.2706e-02
   5_adp:   0.992  0.006  0.071 15.557  0.004  4.121   6.2706e-02
   5_occ:   0.992  0.006  0.071 15.557  0.004  4.121   6.2706e-02
   5_bss:   0.992  0.006  0.071 15.557  0.004  4.121   6.2706e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :  74.492  1.400  6.404144.062  0.405  0.582   6.9477e+00
   1_bss:  74.492  1.400  6.404144.062  0.405  0.582   6.9477e+00
   1_xyz:  15.355  0.127  0.521 87.922  0.052  2.026   1.0573e-01
   1_adp:  15.355  0.127  0.521 87.922  0.052  2.026   1.0573e-01
   1_occ:  15.355  0.127  0.521 87.922  0.052  2.026   1.0573e-01
   2_bss:  15.355  0.127  0.521 87.922  0.052  2.026   1.0573e-01
   2_xyz:   8.026  0.059  0.268 88.566  0.036  2.047   2.1380e-01
   2_adp:   8.026  0.059  0.268 88.566  0.036  2.047   2.1380e-01
   2_occ:   8.026  0.059  0.268 88.566  0.036  2.047   2.1380e-01
   3_bss:   8.026  0.059  0.268 88.566  0.036  2.047   2.1380e-01
   3_xyz:   9.893  0.054  0.327 79.785  0.038  2.034   1.2224e-01
   3_adp:   9.893  0.054  0.327 79.785  0.038  2.034   1.2224e-01
   3_occ:   9.893  0.054  0.327 79.785  0.038  2.034   1.2224e-01
   4_bss:   9.893  0.054  0.327 79.785  0.038  2.034   1.2224e-01
   4_xyz:   7.769  0.052  0.295 79.104  0.028  1.973   1.0338e-01
   4_adp:   7.769  0.052  0.295 79.104  0.028  1.973   1.0338e-01
   4_occ:   7.769  0.052  0.295 79.104  0.028  1.973   1.0338e-01
   5_bss:   7.769  0.052  0.295 79.104  0.028  1.973   1.0338e-01
   5_xyz:   7.228  0.052  0.339 88.629  0.041  2.269   4.2831e-02
   5_adp:   7.228  0.052  0.339 88.629  0.041  2.269   4.2831e-02
   5_occ:   7.228  0.052  0.339 88.629  0.041  2.269   4.2831e-02
   5_bss:   7.228  0.052  0.339 88.629  0.041  2.269   4.2831e-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: 109.56   0.00  17.96 104.13   0.00  16.47 109.56   0.00  26.07
   1_occ: 109.56   0.00  17.96 104.13   0.00  16.47 109.56   0.00  26.07
   2_bss: 109.56   0.00  17.96 104.13   0.00  16.47 109.56   0.00  26.07
   2_xyz: 109.56   0.00  17.96 104.13   0.00  16.47 109.56   0.00  26.07
   2_adp: 103.30   0.00  16.39  82.10   0.00  14.79 103.30   0.00  25.08
   2_occ: 103.30   0.00  16.39  82.10   0.00  14.79 103.30   0.00  25.08
   3_bss: 103.30   0.00  16.39  82.10   0.00  14.79 103.30   0.00  25.08
   3_xyz: 103.30   0.00  16.39  82.10   0.00  14.79 103.30   0.00  25.08
   3_adp: 101.84   0.00  16.55  82.48   0.00  14.19 101.84   0.37  29.37
   3_occ: 101.84   0.00  16.55  82.48   0.00  14.19 101.84   0.37  29.37
   4_bss: 101.84   0.00  16.55  82.48   0.00  14.19 101.84   0.37  29.37
   4_xyz: 101.84   0.00  16.55  82.48   0.00  14.19 101.84   0.37  29.37
   4_adp: 105.38   0.00  17.58 105.38   0.00  13.13 102.96   3.18  41.84
   4_occ: 105.38   0.00  17.58 105.38   0.00  13.13 102.96   3.18  41.84
   5_bss: 105.38   0.00  17.58 105.38   0.00  13.13 102.96   3.18  41.84
   5_xyz: 105.38   0.00  17.58 105.38   0.00  13.13 102.96   3.18  41.84
   5_adp: 107.87   0.00  16.87 107.87   0.00  11.90  93.53   4.22  43.95
   5_occ: 107.87   0.00  16.87 107.87   0.00  11.90  93.53   4.22  43.95
   5_bss: 108.27   0.40  17.28 108.27   0.40  12.30  93.93   4.62  44.35
------------------------------------------------------------------------
 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:    1.168    0.032    0.416
   1_adp:    1.168    0.032    0.416
   1_occ:    1.168    0.032    0.416
   2_bss:    1.168    0.032    0.416
   2_xyz:    2.007    0.012    0.564
   2_adp:    2.007    0.012    0.564
   2_occ:    2.007    0.012    0.564
   3_bss:    2.007    0.012    0.564
   3_xyz:    1.987    0.029    0.742
   3_adp:    1.987    0.029    0.742
   3_occ:    1.987    0.029    0.742
   4_bss:    1.987    0.029    0.742
   4_xyz:    2.034    0.063    0.885
   4_adp:    2.034    0.063    0.885
   4_occ:    2.034    0.063    0.885
   5_bss:    2.034    0.063    0.885
   5_xyz:    2.033    0.063    0.947
   5_adp:    2.033    0.063    0.947
   5_occ:    2.033    0.063    0.947
   5_bss:    2.033    0.063    0.947
------------------------------------------------------------------------

CPU time actual refinement: 357.05


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_715/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_715/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_715/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_715/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/run_715/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 356.90 
  Macro-tasks:
    bulk solvent and scale       = 41.49  
    individual site refinement   = 154.29 
    weights calculation          = 32.96  
    collect and process          = 6.18   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 235.04 
  Micro-tasks:
    mask                            = 2.98   
    f_calc                          = 114.13 
    alpha_beta                      = 8.15   
    target                          = 1.13   
    gradients_wrt_atomic_parameters = 123.83 
    fmodel                         = 7.54   
    r_factors                      = 0.22   
    phase_errors                   = 9.41   
    foms                           = 0.25   
    TOTAL for micro-tasks          = 267.64 
NUMBER OF MASK CALCS=  6
Time per interpreted Python bytecode instruction: 5.006 micro seconds
Total CPU time: 6.17 minutes
from_scatterers_fft:    643 calls, 113.77 s
gradients_fft:          587 calls, 110.67 s

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

# Date 2008-01-16 Time 02:15:29 PST -0800 (1200478529.10 s)
Start R-work = 0.5145, R-free = 0.5126 (no bulk solvent and anisotropic scale)
Final R-work = 0.1851, R-free = 0.2448 (no bulk solvent and anisotropic scale)

Start R-work = 0.5067, R-free = 0.5051
Final R-work = 0.1700, R-free = 0.2280