# Date 2008-01-16 Time 04:36:24 PST -0800 (1200486984.39 s)
#phil __OFF__

Command line arguments: "../382.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 26775
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 382

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

              phenix.refine: Macromolecular Structure Refinement

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

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

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

Processing inputs. This may take a minute or two.

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

Working crystal symmetry after inspecting all inputs:
  Unit cell: (69.5475, 45.9914, 87.6859, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

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


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

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

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

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (69.5475, 45.9914, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9429 1.96261
Completeness in resolution range: 0.94578
Completeness with d_max=infinity: 0.942912

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9429
                             d_min =   1.9626

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: (69.5475, 45.9914, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9429 1.96261
Completeness in resolution range: 0.94578
Completeness with d_max=infinity: 0.942912

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9433 -  4.2000 [2177/2201]  1957   220  10.1%
  bin  2:  4.2000 -  3.3459 [2084/2104]  1876   208  10.0%
  bin  3:  3.3459 -  2.9266 [2070/2089]  1865   205   9.9%
  bin  4:  2.9266 -  2.6607 [2023/2053]  1817   206  10.2%
  bin  5:  2.6607 -  2.4709 [2053/2072]  1852   201   9.8%
  bin  6:  2.4709 -  2.3258 [2009/2034]  1805   204  10.2%
  bin  7:  2.3258 -  2.2097 [2014/2042]  1816   198   9.8%
  bin  8:  2.2097 -  2.1138 [2002/2038]  1799   203  10.1%
  bin  9:  2.1138 -  2.0326 [1994/2036]  1800   194   9.7%
  bin 10:  2.0326 -  1.9626 [1163/2043]  1043   120  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_382/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:
        1.42 -     2.12: 18
        2.12 -     2.81: 829
        2.81 -     3.51: 4542
        3.51 -     4.20: 9396
        4.20 -     4.90: 13788
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OE1 GLN A  55 " - " O   HOH Z 403 "  1.420 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z  70 " - " O   HOH Z 302 "  1.717 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  " O   HOH Z  41 " - " O   HOH Z 182 "  1.927 3.040 -x+1,y+1/2,-z+1/2
  ... (remaining 28568 not shown)
  Histogram of dihedral angle deviations from ideal:
        0.01 -    17.19: 754
       17.19 -    34.36: 62
       34.36 -    51.54: 27
       51.54 -    68.71: 23
       68.71 -    85.89: 4
  Dihedral angle restraints sorted by residual:
  " CA  PHE A 192 "
  " CB  PHE A 192 "
  " CG  PHE A 192 "
  " CD1 PHE A 192 "
      ideal   model   delta periodicty    weight residual
      90.00    7.91   82.09     2       2.50e-03 1.68e+01
  " N   PRO A  54 "
  " CG  PRO A  54 "
  " CD  PRO A  54 "
  " CB  PRO A  54 "
      ideal   model   delta periodicty    weight residual
      30.00  -27.17   57.17     3       4.44e-03 1.45e+01
  " N   PRO A 280 "
  " CA  PRO A 280 "
  " CB  PRO A 280 "
  " CG  PRO A 280 "
      ideal   model   delta periodicty    weight residual
     -25.00   38.44   56.56     3       4.44e-03 1.42e+01
  ... (remaining 867 not shown)

==================== Fixing bad ADP in input model (if any) ===================


============================== Scattering factors =============================


                ----------X-ray scattering dictionary----------                

Number of scattering types: 4
  Type Number    sf(0)   Gaussians
   S      13     15.96       2
   O     902      7.97       2
   N     437      6.97       2
   C    1471      5.97       2
  sf(0) = scattering factor at diffraction angle 0.


====================== Modifying start model if requested =====================


==================== Fixing bad ADP in input model (if any) ===================


================== Extract refinement strategy and selections =================

individual_sites       = True
rigid_body             = False
individual_adp         = True
group_adp              = False
tls                    = False
individual_occupancies = True
group_occupancies      = False
group_anomalous        = False
size = 2823

n_use            =  2823
n_use_u_iso      =  2823
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  0
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  2823

==================== Process input NCS or/and find new NCS ====================

Using existing and finding new NCS is disabled.
Use refinement.main.ncs=true to activate it.
Look at refinement.ncs for more NCS related parameters.

=================== Write initial parameters into .eff file ===================

Writing effective parameters to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_382/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_382/model_refine_001.geo

CPU time processing inputs: 9.05


============================ 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 = 69.5475 45.9914 87.68585 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4407   r_free= 0.4405   ksol= 0.00   Bsol= 0.00   scale= 0.914    |
|                                                                             |
| 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:   0.64 A                  |
| x-ray target function (ml) for work reflections: 6.251786                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9433 -  4.6846 0.99   1414  154 0.3502 0.3372      6.5266      6.4698|
|  2:  4.6846 -  3.7375 0.99   1359  154 0.3634 0.3674      6.7355      6.7025|
|  3:  3.7375 -  3.2707 0.99   1331  146 0.4052 0.3735      6.6362      6.6311|
|  4:  3.2707 -  2.9742 0.99   1324  150 0.4296 0.4603       6.495      6.5421|
|  5:  2.9742 -  2.7625 0.99   1311  148 0.4710 0.4054      6.3287      6.3052|
|  6:  2.7625 -  2.6005 0.99   1315  144 0.4724 0.5100      6.2464      6.1756|
|  7:  2.6005 -  2.4709 0.99   1313  144 0.4748 0.4781       6.196      6.1448|
|  8:  2.4709 -  2.3637 0.98   1291  142 0.5024 0.5080      6.1769       6.173|
|  9:  2.3637 -  2.2731 0.98   1288  144 0.4807 0.5181      6.0936      6.1606|
| 10:  2.2731 -  2.1949 1.00   1287  145 0.4973 0.4967      6.0802      6.0724|
| 11:  2.1949 -  2.1265 0.98   1294  146 0.4927 0.5256      6.0085      6.0394|
| 12:  2.1265 -  2.0658 0.98   1274  140 0.4964 0.4624      5.9604      5.9421|
| 13:  2.0658 -  2.0116 0.96   1263  141 0.4862 0.4962       5.858      5.8113|
| 14:  2.0116 -  1.9626 0.43    566   61 0.5302 0.4765      5.9063       5.798|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9433 -  4.6846  1414   154  0.74  30.53   0.83     0.80      60155.26|
|  2:  4.6846 -  3.7375  1359   154  0.74  31.49   0.93     0.85      90115.34|
|  3:  3.7375 -  3.2707  1331   146  0.65  40.09   0.94     0.83      97396.94|
|  4:  3.2707 -  2.9742  1324   150  0.57  46.58   0.93     0.76      90777.81|
|  5:  2.9742 -  2.7625  1311   148  0.50  52.29   0.91     0.69      68462.35|
|  6:  2.7625 -  2.6005  1315   144  0.48  53.69   0.91     0.65      60056.05|
|  7:  2.6005 -  2.4709  1313   144  0.45  56.00   0.93     0.62      55755.27|
|  8:  2.4709 -  2.3637  1291   142  0.42  58.55   0.92     0.59      53480.83|
|  9:  2.3637 -  2.2731  1288   144  0.41  59.30   0.95     0.59      50178.23|
| 10:  2.2731 -  2.1949  1287   145  0.41  58.88   0.95     0.60      44824.00|
| 11:  2.1949 -  2.1265  1294   146  0.39  60.55   0.96     0.61      44560.28|
| 12:  2.1265 -  2.0658  1274   140  0.39  60.67   0.96     0.60      39941.01|
| 13:  2.0658 -  2.0116  1263   141  0.36  62.86   0.95     0.58      35299.94|
| 14:  2.0116 -  1.9626   566    61  0.39  60.61   1.02     0.56      28460.76|
|alpha:            min =        0.56 max =            0.85 mean =         0.67|
|beta:             min =    28460.76 max =        97396.94 mean =     60118.33|
|figures of merit: min =        0.00 max =            1.00 mean =         0.50|
|phase err.(work): min =        0.00 max =           90.00 mean =        51.66|
|phase err.(test): min =        0.00 max =           89.83 mean =        52.07|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 7.685665              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.884   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.958109              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.718   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.007:  1367 |   0.001 -   0.989:  1519 |  1.420 -  1.768:        2 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.768 -  2.116:       16 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.116 -  2.464:       42 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.464 -  2.812:      787 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.812 -  3.160:     2092 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.160 -  3.508:     2450 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.508 -  3.856:     4625 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.856 -  4.204:     4771 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.204 -  4.552:     6262 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.552 -  4.900:     7526 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.010    0.070  0.000 |       0.254 |              |
|     angle |     3299 |   1.822    9.874  0.001 |       1.000 |              |
| chirality |      348 |   0.101    0.314  0.000 |       0.257 |        0.180 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.109    4.900  1.420 |       0.459 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.634)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4407   r_free= 0.4405   ksol= 0.00   Bsol= 0.00   scale= 0.914    |
|                                                                             |
| 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:   0.64 A                  |
| x-ray target function (ml) for work reflections: 6.251786                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4299   r_free= 0.4315   ksol= 0.33   Bsol= 27.38   scale= 0.951   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.64,2.44,1.49,0.00,0.00,0.00); trace/3= 0.43                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.63 A                  |
| x-ray target function (ml) for work reflections: 6.242809                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 6.103501              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.775   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.993449              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.491   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4299      final r-factor (work) = 0.3362          |
| start r-factor (free) = 0.4315      final r-factor (free) = 0.3709          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 19.2174 = 6.10 * 0.50 * 6.2381 + 1.00 * 0.1802                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 18.7732 = 6.10 * 0.50 * 6.1186 + 1.00 * 0.1006                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3362      final r-factor (work) = 0.3050          |
| start r-factor (free) = 0.3709      final r-factor (free) = 0.3862          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.0847 = 0.99 * 1.00 * 6.1186 + 1.00 * 0.0061                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 5.9928 = 0.99 * 1.00 * 6.0145 + 1.00 * 0.0177                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.634)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    112.50  18.55    None  None   None       |
|    all(noH): 2823   0      0.00    112.50  18.55    None  None   None       |
|    Sol.    : 438    0      1.82    112.50  36.80    None  None   None       |
|    Mac.    : 2385   0      0.00    80.85   15.20    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  11.250: 1022   |   5:    56.248 -  67.497:   42        |
|      1:    11.250 -  22.499:  993   |   6:    67.497 -  78.747:   23        |
|      2:    22.499 -  33.749:  440   |   7:    78.747 -  89.996:    4        |
|      3:    33.749 -  44.998:  206   |   8:    89.996 - 101.246:    0        |
|      4:    44.998 -  56.248:   92   |   9:   101.246 - 112.495:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3050 r_free = 0.3862             target_work(ml) = 6.027         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3045 r_free = 0.3873             target_work(ml) = 6.027         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3045   r_free= 0.3873   ksol= 0.33   Bsol= 27.38   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.64,2.44,1.49,0.00,0.00,0.00); trace/3= 0.43                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.50 A                  |
| x-ray target function (ml) for work reflections: 6.026895                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3045   r_free= 0.3847   ksol= 0.34   Bsol= 54.69   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.03,0.52,0.60,0.00,0.00,0.00); trace/3= -0.30                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.50 A                  |
| x-ray target function (ml) for work reflections: 6.027039                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.641483              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 97.815   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.383464              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 113.548  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3045      final r-factor (work) = 0.2397          |
| start r-factor (free) = 0.3847      final r-factor (free) = 0.3107          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.0686 = 5.64 * 0.50 * 6.0155 + 1.00 * 0.1006                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 16.8311 = 5.64 * 0.50 * 5.9374 + 1.00 * 0.0833                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2397      final r-factor (work) = 0.2255          |
| start r-factor (free) = 0.3107      final r-factor (free) = 0.2882          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2942 = 0.38 * 1.00 * 5.9374 + 1.00 * 0.0174                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.2435 = 0.38 * 1.00 * 5.7982 + 1.00 * 0.0201                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.634)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    108.22  17.88    None  None   None       |
|    all(noH): 2823   0      0.00    108.22  17.88    None  None   None       |
|    Sol.    : 438    0      3.02    108.22  38.03    None  None   None       |
|    Mac.    : 2385   0      0.00    78.75   14.18    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 -  10.822: 1049   |   5:    54.111 -  64.933:   50        |
|      1:    10.822 -  21.644: 1035   |   6:    64.933 -  75.755:   14        |
|      2:    21.644 -  32.466:  352   |   7:    75.755 -  86.577:    4        |
|      3:    32.466 -  43.289:  186   |   8:    86.577 -  97.399:    0        |
|      4:    43.289 -  54.111:  132   |   9:    97.399 - 108.221:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2255 r_free = 0.2882             target_work(ml) = 5.769         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2253 r_free = 0.2879             target_work(ml) = 5.769         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2253   r_free= 0.2879   ksol= 0.34   Bsol= 54.69   scale= 1.038   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.03,0.52,0.60,0.00,0.00,0.00); trace/3= -0.30                            |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.768578                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2252   r_free= 0.2876   ksol= 0.33   Bsol= 54.69   scale= 1.018   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.20,-0.89,0.04,-0.00,0.00,0.00); trace/3= -1.02                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.31 A                  |
| x-ray target function (ml) for work reflections: 5.767229                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.149849              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 95.012   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.236972              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 92.721   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2252      final r-factor (work) = 0.1660          |
| start r-factor (free) = 0.2876      final r-factor (free) = 0.2162          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 15.0146 = 5.15 * 0.50 * 5.7987 + 1.00 * 0.0833                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 14.5847 = 5.15 * 0.50 * 5.6375 + 1.00 * 0.0686                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1660      final r-factor (work) = 0.1476          |
| start r-factor (free) = 0.2162      final r-factor (free) = 0.2009          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.9980 = 1.24 * 1.00 * 5.6375 + 1.00 * 0.0247                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.7210 = 1.24 * 1.00 * 5.4237 + 1.00 * 0.0120                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.634)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    107.14  18.18    None  None   None       |
|    all(noH): 2823   0      0.00    107.14  18.18    None  None   None       |
|    Sol.    : 438    0      6.08    107.14  44.69    None  None   None       |
|    Mac.    : 2385   0      0.00    89.82   13.31    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 -  10.714: 1174   |   5:    53.572 -  64.286:  113        |
|      1:    10.714 -  21.429:  990   |   6:    64.286 -  75.000:   50        |
|      2:    21.429 -  32.143:  238   |   7:    75.000 -  85.714:   17        |
|      3:    32.143 -  42.857:  122   |   8:    85.714 -  96.429:    3        |
|      4:    42.857 -  53.572:  115   |   9:    96.429 - 107.143:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1476 r_free = 0.2009             target_work(ml) = 5.388         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1475 r_free = 0.2007             target_work(ml) = 5.388         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1475   r_free= 0.2007   ksol= 0.33   Bsol= 54.69   scale= 1.030   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.20,-0.89,0.04,-0.00,0.00,0.00); trace/3= -1.02                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.387549                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1474   r_free= 0.2004   ksol= 0.32   Bsol= 57.73   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.54,-2.00,-0.43,-0.00,-0.00,-0.00); trace/3= -1.66                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.384190                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.450958              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 109.785  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.391142              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 121.004  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1474      final r-factor (work) = 0.1286          |
| start r-factor (free) = 0.2004      final r-factor (free) = 0.1790          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.7196 = 2.45 * 0.50 * 5.4273 + 1.00 * 0.0686                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.5904 = 2.45 * 0.50 * 5.3335 + 1.00 * 0.0543                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1286      final r-factor (work) = 0.1252          |
| start r-factor (free) = 0.1790      final r-factor (free) = 0.1741          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.0981 = 0.39 * 1.00 * 5.3335 + 1.00 * 0.0119                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3515 = 0.39 * 1.00 * 5.2562 + 1.00 * 0.2956                               |
|-----------------------------------------------------------------------------|
| number of iterations = 8       |    number of function evaluations = 13     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.634)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.75  17.90    None  None   None       |
|    all(noH): 2823   0      0.00    106.75  17.90    None  None   None       |
|    Sol.    : 438    0      5.13    106.75  44.27    None  None   None       |
|    Mac.    : 2385   0      0.00    90.37   13.06    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 -  10.675: 1245   |   5:    53.376 -  64.051:  114        |
|      1:    10.675 -  21.350:  949   |   6:    64.051 -  74.726:   50        |
|      2:    21.350 -  32.026:  212   |   7:    74.726 -  85.402:   17        |
|      3:    32.026 -  42.701:  119   |   8:    85.402 -  96.077:    4        |
|      4:    42.701 -  53.376:  112   |   9:    96.077 - 106.752:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1252 r_free = 0.1741             target_work(ml) = 5.238         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1250 r_free = 0.1740             target_work(ml) = 5.237         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1250   r_free= 0.1740   ksol= 0.32   Bsol= 57.73   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.54,-2.00,-0.43,-0.00,-0.00,-0.00); trace/3= -1.66                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.237354                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1250   r_free= 0.1739   ksol= 0.32   Bsol= 57.73   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.48,-2.14,-0.34,-0.00,-0.00,-0.00); trace/3= -1.66                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.236884                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.178263              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 134.901  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 4.087576              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 90.346   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1250      final r-factor (work) = 0.1184          |
| start r-factor (free) = 0.1739      final r-factor (free) = 0.1664          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.7784 = 2.18 * 0.50 * 5.2557 + 1.00 * 0.0543                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.7345 = 2.18 * 0.50 * 5.2136 + 1.00 * 0.0562                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1184      final r-factor (work) = 0.1158          |
| start r-factor (free) = 0.1664      final r-factor (free) = 0.1647          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 21.3411 = 4.09 * 1.00 * 5.2136 + 1.00 * 0.0301                              |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 21.1886 = 4.09 * 1.00 * 5.1809 + 1.00 * 0.0115                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.634)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.64  17.66    None  None   None       |
|    all(noH): 2823   0      0.00    106.64  17.66    None  None   None       |
|    Sol.    : 438    0      5.50    106.64  43.91    None  None   None       |
|    Mac.    : 2385   0      0.00    98.89   12.84    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 -  10.664: 1266   |   5:    53.318 -  63.982:   85        |
|      1:    10.664 -  21.327:  952   |   6:    63.982 -  74.646:   53        |
|      2:    21.327 -  31.991:  202   |   7:    74.646 -  85.309:   25        |
|      3:    31.991 -  42.655:  119   |   8:    85.309 -  95.973:    7        |
|      4:    42.655 -  53.318:  112   |   9:    95.973 - 106.637:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1158 r_free = 0.1647             target_work(ml) = 5.177         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        4 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1157 r_free = 0.1647             target_work(ml) = 5.177         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1157   r_free= 0.1647   ksol= 0.32   Bsol= 57.73   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.48,-2.14,-0.34,-0.00,-0.00,-0.00); trace/3= -1.66                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.176553                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9433 -  4.6846 0.99   1414  154 0.0976 0.1261      5.3818      5.5483|
|  2:  4.6846 -  3.7375 0.99   1359  154 0.0836 0.1136      5.4304      5.6378|
|  3:  3.7375 -  3.2707 0.99   1331  146 0.1093 0.1553      5.5004      5.8552|
|  4:  3.2707 -  2.9742 0.99   1324  150 0.1290 0.1816      5.4894      5.6702|
|  5:  2.9742 -  2.7625 0.99   1311  148 0.1391 0.1738      5.3641      5.5864|
|  6:  2.7625 -  2.6005 0.99   1315  144 0.1286 0.2069      5.2468      5.4971|
|  7:  2.6005 -  2.4709 0.99   1313  144 0.1376 0.1734      5.2208      5.3889|
|  8:  2.4709 -  2.3637 0.98   1291  142 0.1241 0.1734      5.1292      5.3637|
|  9:  2.3637 -  2.2731 0.98   1288  144 0.1220 0.1820      5.0603      5.3597|
| 10:  2.2731 -  2.1949 1.00   1287  145 0.1153 0.1797      4.9722       5.215|
| 11:  2.1949 -  2.1265 0.98   1294  146 0.1153 0.1903      4.9634      5.3167|
| 12:  2.1265 -  2.0658 0.98   1274  140 0.1233 0.1831       4.936      5.2274|
| 13:  2.0658 -  2.0116 0.96   1263  141 0.1120 0.1804      4.7822      5.0073|
| 14:  2.0116 -  1.9626 0.43    566   61 0.0933 0.1555      4.6068      4.8869|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9433 -  4.6846  1414   154  0.94   9.56   0.98     0.95       7523.72|
|  2:  4.6846 -  3.7375  1359   154  0.95   7.99   1.02     1.01       9222.33|
|  3:  3.7375 -  3.2707  1331   146  0.93  11.76   1.04     1.04      10897.66|
|  4:  3.2707 -  2.9742  1324   150  0.91  14.63   1.02     0.99      11130.28|
|  5:  2.9742 -  2.7625  1311   148  0.90  16.27   1.01     0.99       8881.79|
|  6:  2.7625 -  2.6005  1315   144  0.89  17.11   0.99     0.95       7563.21|
|  7:  2.6005 -  2.4709  1313   144  0.89  16.82   1.00     0.96       6836.98|
|  8:  2.4709 -  2.3637  1291   142  0.90  16.45   1.00     0.97       6081.62|
|  9:  2.3637 -  2.2731  1288   144  0.90  15.86   1.00     0.95       5226.58|
| 10:  2.2731 -  2.1949  1287   145  0.90  16.26   1.01     0.98       4655.06|
| 11:  2.1949 -  2.1265  1294   146  0.89  17.09   0.99     0.96       4671.48|
| 12:  2.1265 -  2.0658  1274   140  0.90  16.89   1.01     1.01       4450.54|
| 13:  2.0658 -  2.0116  1263   141  0.90  16.53   1.00     0.99       3380.89|
| 14:  2.0116 -  1.9626   566    61  0.94  12.01   0.99     0.97       2262.19|
|alpha:            min =        0.95 max =            1.04 mean =         0.98|
|beta:             min =     2262.19 max =        11130.28 mean =      6853.05|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.99 mean =        14.70|
|phase err.(test): min =        0.00 max =           88.10 mean =        14.23|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1160   r_free= 0.1643   ksol= 0.32   Bsol= 57.73   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.43,-2.19,-0.32,-0.00,-0.00,-0.00); trace/3= -1.65                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.175734                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 14.94 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1160   r_free= 0.1643   ksol= 0.32   Bsol= 57.73   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.43,-2.19,-0.32,-0.00,-0.00,-0.00); trace/3= -1.65                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.175734                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9433 -  4.6846 0.99   1414  154 0.0984 0.1256      5.3699      5.5245|
|  2:  4.6846 -  3.7375 0.99   1359  154 0.0844 0.1115      5.4311      5.6379|
|  3:  3.7375 -  3.2707 0.99   1331  146 0.1100 0.1552      5.5045      5.8549|
|  4:  3.2707 -  2.9742 0.99   1324  150 0.1290 0.1823      5.4903      5.6725|
|  5:  2.9742 -  2.7625 0.99   1311  148 0.1393 0.1734      5.3647       5.584|
|  6:  2.7625 -  2.6005 0.99   1315  144 0.1285 0.2062      5.2464      5.4961|
|  7:  2.6005 -  2.4709 0.99   1313  144 0.1376 0.1740      5.2211      5.3917|
|  8:  2.4709 -  2.3637 0.98   1291  142 0.1240 0.1727      5.1287      5.3616|
|  9:  2.3637 -  2.2731 0.98   1288  144 0.1218 0.1820      5.0597      5.3607|
| 10:  2.2731 -  2.1949 1.00   1287  145 0.1152 0.1796      4.9716      5.2158|
| 11:  2.1949 -  2.1265 0.98   1294  146 0.1152 0.1901       4.963      5.3163|
| 12:  2.1265 -  2.0658 0.98   1274  140 0.1232 0.1829      4.9358      5.2267|
| 13:  2.0658 -  2.0116 0.96   1263  141 0.1118 0.1802      4.7807      5.0062|
| 14:  2.0116 -  1.9626 0.43    566   61 0.0932 0.1548      4.6048      4.8841|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 14.9433 -  4.6846  1414   154  0.94   9.29   0.98     0.95       7224.40|
|  2:  4.6846 -  3.7375  1359   154  0.95   7.93   1.02     1.01       9071.04|
|  3:  3.7375 -  3.2707  1331   146  0.93  11.78   1.04     1.04      10936.78|
|  4:  3.2707 -  2.9742  1324   150  0.91  14.65   1.02     1.00      11133.21|
|  5:  2.9742 -  2.7625  1311   148  0.90  16.27   1.01     0.99       8879.04|
|  6:  2.7625 -  2.6005  1315   144  0.89  17.10   0.99     0.95       7556.56|
|  7:  2.6005 -  2.4709  1313   144  0.89  16.83   1.00     0.96       6846.42|
|  8:  2.4709 -  2.3637  1291   142  0.90  16.47   1.00     0.97       6085.54|
|  9:  2.3637 -  2.2731  1288   144  0.90  15.87   1.00     0.95       5228.34|
| 10:  2.2731 -  2.1949  1287   145  0.90  16.25   1.01     0.98       4655.48|
| 11:  2.1949 -  2.1265  1294   146  0.89  17.09   1.00     0.96       4669.27|
| 12:  2.1265 -  2.0658  1274   140  0.90  16.89   1.01     1.01       4449.43|
| 13:  2.0658 -  2.0116  1263   141  0.90  16.51   1.00     0.99       3369.72|
| 14:  2.0116 -  1.9626   566    61  0.94  11.95   0.99     0.97       2248.80|
|alpha:            min =        0.95 max =            1.04 mean =         0.98|
|beta:             min =     2248.80 max =        11133.21 mean =      6819.52|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.87 mean =        14.68|
|phase err.(test): min =        0.00 max =           88.66 mean =        14.21|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.634)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    106.64  17.66    None  None   None       |
|    all(noH): 2823   0      0.00    106.64  17.66    None  None   None       |
|    Sol.    : 438    0      5.50    106.64  43.91    None  None   None       |
|    Mac.    : 2385   0      0.00    98.90   12.84    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.003 -  10.667: 1266   |   5:    53.321 -  63.985:   85        |
|      1:    10.667 -  21.330:  952   |   6:    63.985 -  74.649:   53        |
|      2:    21.330 -  31.994:  202   |   7:    74.649 -  85.312:   25        |
|      3:    31.994 -  42.658:  119   |   8:    85.312 -  95.976:    7        |
|      4:    42.658 -  53.321:  112   |   9:    95.976 - 106.639:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 317         
Filter by distance & map next to the model:
   mapped sites are within: 0.292 - 4.581
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 315 from: 317
   mapped sites are within: 0.715 - 4.581

peak=    6.090 closest distance to " NE2 GLN A  11 " =    1.277
peak=    5.785 closest distance to " O   HOH Z 287 " =    2.040
peak=    5.674 closest distance to " O   HOH Z 142 " =    1.942
peak=    5.333 closest distance to " CG  PRO A  54 " =    1.354
peak=    5.314 closest distance to " O   HOH Z 423 " =    1.759
peak=    5.270 closest distance to " O   HOH Z 126 " =    2.188
peak=    5.250 closest distance to " O   HOH Z   9 " =    1.830
peak=    5.143 closest distance to " O   HOH Z  63 " =    1.733
peak=    5.122 closest distance to " O   HOH Z 417 " =    2.369
peak=    5.043 closest distance to " O   HOH Z  49 " =    1.206
peak=    4.981 closest distance to " O   HOH Z 371 " =    2.040
peak=    4.961 closest distance to " CB  PRO A  54 " =    1.069
peak=    4.916 closest distance to " O   HOH Z 427 " =    2.376
peak=    4.846 closest distance to " O   HOH Z 419 " =    2.441
peak=    4.799 closest distance to " O   HOH Z 232 " =    2.228
peak=    4.763 closest distance to " NH2 ARG A  56 " =    2.108
peak=    4.717 closest distance to " O   HOH Z  65 " =    1.072
peak=    4.688 closest distance to " O   HOH Z  78 " =    1.565
peak=    4.631 closest distance to " O   HOH Z 298 " =    1.815
peak=    4.573 closest distance to " O   HOH Z 236 " =    1.432
peak=    4.563 closest distance to " O   HOH Z   1 " =    1.822
peak=    4.559 closest distance to " O   HOH Z 380 " =    1.822
peak=    4.556 closest distance to " CB  ARG A 275 " =    1.035
peak=    4.549 closest distance to " NZ  LYS A 119 " =    2.359
peak=    4.474 closest distance to " O   HOH Z 422 " =    0.905
peak=    4.425 closest distance to " CB  GLU A 277 " =    3.526
peak=    4.405 closest distance to " NH1AARG A 145 " =    1.241
peak=    4.404 closest distance to " CB  GLN A 223 " =    1.512
peak=    4.387 closest distance to " O   HOH Z   7 " =    1.400
peak=    4.371 closest distance to " O   HOH Z  69 " =    1.047
peak=    4.321 closest distance to " CG  PRO A 213 " =    1.260
peak=    4.286 closest distance to " O   HOH Z 327 " =    1.717
peak=    4.265 closest distance to " CB  ASN A 148 " =    1.491
peak=    4.263 closest distance to " CB  SER A  63 " =    1.297
peak=    4.258 closest distance to " O   HOH Z 112 " =    1.097
peak=    4.245 closest distance to " CG  PRO A 198 " =    1.274
peak=    4.241 closest distance to " CG  PRO A  90 " =    1.258
peak=    4.239 closest distance to " CG2 VAL A 257 " =    0.885
peak=    4.215 closest distance to " NH2AARG A 190 " =    1.848
peak=    4.210 closest distance to " O   HOH Z  39 " =    1.059
peak=    4.209 closest distance to " CA  TYR A  30 " =    1.020
peak=    4.188 closest distance to " CB  ARG A 190 " =    1.522
peak=    4.153 closest distance to " O   HOH Z 403 " =    1.484
peak=    4.141 closest distance to " O   HOH Z 405 " =    1.443
peak=    4.110 closest distance to " CG  TRP A 179 " =    2.161
peak=    4.099 closest distance to " O   HOH Z 425 " =    1.398
peak=    4.090 closest distance to " CB  ARG A  79 " =    1.345
peak=    4.058 closest distance to " O   HOH Z 394 " =    1.808
peak=    4.050 closest distance to " O   HOH Z 145 " =    1.142
peak=    4.049 closest distance to " O   HOH Z 375 " =    0.939
peak=    4.046 closest distance to " CB  VAL A 265 " =    1.323
peak=    4.030 closest distance to " O   HOH Z 406 " =    1.569
peak=    4.024 closest distance to " O   HOH Z 193 " =    1.676
peak=    4.023 closest distance to " O   HOH Z 378 " =    0.922
peak=    4.021 closest distance to " CZ3 TRP A 266 " =    1.130
peak=    4.010 closest distance to " O   SER A  87 " =    2.448
peak=    4.009 closest distance to " O   HOH Z 390 " =    1.109
peak=    3.997 closest distance to " O   HOH Z 316 " =    3.034
peak=    3.997 closest distance to " CG1 ILE A 120 " =    1.423
peak=    3.988 closest distance to " O   HOH Z 245 " =    1.135
peak=    3.980 closest distance to " CD  ARG A 159 " =    0.816
peak=    3.979 closest distance to " O   HOH Z 139 " =    1.093
peak=    3.955 closest distance to " O   HOH Z  30 " =    1.935
peak=    3.948 closest distance to " CG2 ILE A 120 " =    1.204
peak=    3.948 closest distance to " O   HOH Z  44 " =    1.778
peak=    3.936 closest distance to " O   HOH Z 359 " =    1.393
peak=    3.929 closest distance to " O   HOH Z  61 " =    1.567
peak=    3.924 closest distance to " CE  LYS A 119 " =    1.282
peak=    3.918 closest distance to " O   HOH Z  68 " =    2.113
peak=    3.911 closest distance to " CB  GLN A 183 " =    1.239
peak=    3.906 closest distance to " O   HOH Z 419 " =    1.662
peak=    3.902 closest distance to " CB  LYS A 117 " =    1.199
peak=    3.899 closest distance to " O   HOH Z 352 " =    1.740
peak=    3.897 closest distance to " O   HOH Z  59 " =    1.636
peak=    3.888 closest distance to " O   HOH Z  78 " =    1.769
peak=    3.886 closest distance to " O   HOH Z 427 " =    1.087
peak=    3.873 closest distance to " CB  ALA A 114 " =    1.432
peak=    3.865 closest distance to " O   HOH Z 368 " =    3.620
peak=    3.855 closest distance to " O   HOH Z 214 " =    2.488
peak=    3.854 closest distance to " CA  VAL A 125 " =    1.197
peak=    3.851 closest distance to " CD  ARG A  66 " =    2.419
peak=    3.850 closest distance to " CB  VAL A 202 " =    1.668
peak=    3.849 closest distance to " CG  GLN A  58 " =    0.975
peak=    3.848 closest distance to " O   HOH Z 272 " =    1.795
peak=    3.835 closest distance to " OG  SER A  62 " =    2.915
peak=    3.826 closest distance to " OG BSER A 164 " =    2.215
peak=    3.823 closest distance to " CB  ASN A  39 " =    0.994
peak=    3.814 closest distance to " CB  SER A 216 " =    1.005
peak=    3.808 closest distance to " CB  GLU A 128 " =    1.025
peak=    3.807 closest distance to " CA  ARG A 195 " =    1.254
peak=    3.790 closest distance to " O   HOH Z 437 " =    1.737
peak=    3.789 closest distance to " CB  TRP A 179 " =    1.421
peak=    3.788 closest distance to " CA  ALA A 160 " =    1.075
peak=    3.787 closest distance to " O   HOH Z 290 " =    1.020
peak=    3.783 closest distance to " O   HOH Z 365 " =    2.670
peak=    3.782 closest distance to " O   HOH Z 362 " =    1.947
peak=    3.782 closest distance to " ND2 ASN A 249 " =    0.885
peak=    3.778 closest distance to " CZ  PHE A 218 " =    1.065
peak=    3.777 closest distance to " NZ  LYS A 117 " =    2.808
peak=    3.775 closest distance to " CB  ASN A 142 " =    0.998
peak=    3.769 closest distance to " CB  GLN A  88 " =    1.272
peak=    3.768 closest distance to " O   HOH Z  11 " =    1.840
peak=    3.766 closest distance to " CB  SER A   3 " =    1.322
peak=    3.764 closest distance to " CG  GLN A  11 " =    2.072
peak=    3.757 closest distance to " O   HOH Z  40 " =    1.717
peak=    3.747 closest distance to " CG AARG A 275 " =    1.124
peak=    3.744 closest distance to " CB  THR A  31 " =    1.651
peak=    3.740 closest distance to " O   HOH Z 357 " =    1.931
peak=    3.729 closest distance to " O   HOH Z 346 " =    1.701
peak=    3.720 closest distance to " CG  LEU A 167 " =    1.276
peak=    3.707 closest distance to " O   HOH Z   1 " =    1.703
peak=    3.703 closest distance to " O   HOH Z 411 " =    3.775
peak=    3.700 closest distance to " O   HOH Z 425 " =    1.967
peak=    3.700 closest distance to " CE  LYS A  76 " =    0.854
peak=    3.695 closest distance to " ND2 ASN A 187 " =    1.650
peak=    3.672 closest distance to " O   HOH Z 261 " =    2.075
peak=    3.667 closest distance to " O   HOH Z 371 " =    1.806
peak=    3.663 closest distance to " O   HOH Z  11 " =    1.148
peak=    3.657 closest distance to " O   HOH Z 132 " =    2.316
peak=    3.655 closest distance to " CA  ASN A 127 " =    1.084
peak=    3.646 closest distance to " CB  ARG A  79 " =    0.896
peak=    3.639 closest distance to " O   HOH Z 116 " =    2.919
peak=    3.630 closest distance to " O   HOH Z 286 " =    2.180
peak=    3.620 closest distance to " CG  PRO A 243 " =    1.030
peak=    3.613 closest distance to " N   GLN A 278 " =    1.485
peak=    3.611 closest distance to " O   HOH Z 344 " =    3.090
peak=    3.607 closest distance to " O   PRO A 198 " =    1.301
peak=    3.605 closest distance to " CB  PHE A 130 " =    1.033
peak=    3.595 closest distance to " NZ  LYS A 119 " =    1.412
peak=    3.585 closest distance to " O   HOH Z 119 " =    4.259
peak=    3.580 closest distance to " CB  ASP A 191 " =    1.224
peak=    3.580 closest distance to " O   HOH Z 352 " =    1.406
peak=    3.568 closest distance to " CB  SER A 212 " =    1.129
peak=    3.567 closest distance to " O   HOH Z 422 " =    2.400
peak=    3.558 closest distance to " O   HOH Z 158 " =    3.027
peak=    3.552 closest distance to " OE2 GLU A  53 " =    1.968
peak=    3.547 closest distance to " O   HOH Z 172 " =    2.451
peak=    3.545 closest distance to " O   HOH Z 193 " =    1.639
peak=    3.542 closest distance to " O   HOH Z 234 " =    3.520
peak=    3.540 closest distance to " CA  ALA A 291 " =    0.847
peak=    3.540 closest distance to " O   HOH Z 258 " =    2.082
peak=    3.527 closest distance to " N   GLU A   2 " =    1.447
peak=    3.525 closest distance to " ND1 HIS A  86 " =    1.864
peak=    3.524 closest distance to " CA  ALA A 129 " =    1.249
peak=    3.513 closest distance to " CG2 THR A 221 " =    1.251
peak=    3.505 closest distance to " O   HOH Z 128 " =    2.125
peak=    3.505 closest distance to " CB  GLU A 152 " =    1.285
peak=    3.495 closest distance to " CD2 TRP A 179 " =    1.286
peak=    3.492 closest distance to " OD1 ASN A  69 " =    2.472
peak=    3.483 closest distance to " CB  TRP A 266 " =    1.146
peak=    3.480 closest distance to " O   HOH Z 368 " =    1.799
peak=    3.478 closest distance to " O   HOH Z 260 " =    2.462
peak=    3.470 closest distance to " O   HOH Z 414 " =    1.277
peak=    3.463 closest distance to " O   HOH Z  97 " =    2.054
peak=    3.463 closest distance to " O   HOH Z 305 " =    3.513
peak=    3.458 closest distance to " CB  ASN A 215 " =    1.086
peak=    3.455 closest distance to " CB  SER A  62 " =    1.062
peak=    3.455 closest distance to " O   ASN A  74 " =    1.456
peak=    3.451 closest distance to " CD  LYS A  76 " =    1.804
peak=    3.450 closest distance to " O   HOH Z 392 " =    1.132
peak=    3.449 closest distance to " O   HOH Z 390 " =    2.807
peak=    3.445 closest distance to " CA  SER A  87 " =    1.076
peak=    3.437 closest distance to " O   HOH Z 218 " =    1.618
peak=    3.434 closest distance to " O   HOH Z  61 " =    1.668
peak=    3.433 closest distance to " CE3 TRP A 150 " =    1.074
peak=    3.430 closest distance to " CA  ALA A  51 " =    1.021
peak=    3.429 closest distance to " O   HOH Z 245 " =    1.094
peak=    3.428 closest distance to " CB  GLU A  46 " =    1.132
peak=    3.428 closest distance to " O   HOH Z 180 " =    2.251
peak=    3.427 closest distance to " O   HOH Z 421 " =    2.075
peak=    3.423 closest distance to " O   HOH Z 222 " =    2.279
peak=    3.415 closest distance to " O   HOH Z 225 " =    1.429
peak=    3.414 closest distance to " N   ALA A   1 " =    3.110
peak=    3.414 closest distance to " CB  PRO A  90 " =    1.047
peak=    3.410 closest distance to " CB  ASN A 110 " =    1.033
peak=    3.405 closest distance to " CB  ASP A 124 " =    0.874
peak=    3.400 closest distance to " O   HOH Z 193 " =    1.933
peak=    3.399 closest distance to " O   HOH Z 213 " =    2.134
peak=    3.389 closest distance to " O   HOH Z 207 " =    2.310
peak=    3.389 closest distance to " O   HOH Z 215 " =    1.362
peak=    3.387 closest distance to " O   HOH Z  42 " =    1.473
peak=    3.387 closest distance to " CG2 VAL A 197 " =    1.055
peak=    3.386 closest distance to " N   TYR A 116 " =    1.411
peak=    3.383 closest distance to " O   HOH Z  88 " =    2.567
peak=    3.379 closest distance to " CD  PRO A 243 " =    1.762
peak=    3.378 closest distance to " O   HOH Z 365 " =    1.418
peak=    3.378 closest distance to " CB  LEU A 300 " =    0.922
peak=    3.374 closest distance to " O   HOH Z 423 " =    1.564
peak=    3.373 closest distance to " OG BSER A  99 " =    2.470
peak=    3.367 closest distance to " O  BHOH Z 338 " =    2.371
peak=    3.366 closest distance to " O   HOH Z 124 " =    1.307
peak=    3.364 closest distance to " CA  ILE A 234 " =    1.193
peak=    3.363 closest distance to " O   HOH Z 222 " =    1.152
peak=    3.358 closest distance to " O   HOH Z 345 " =    1.824
peak=    3.358 closest distance to " CB  SER A 276 " =    1.249
peak=    3.357 closest distance to " O   HOH Z 369 " =    1.685
peak=    3.356 closest distance to " O  BHOH Z  74 " =    1.355
peak=    3.346 closest distance to " O   HOH Z 146 " =    1.552
peak=    3.345 closest distance to " CA  ASP A 124 " =    0.760
peak=    3.343 closest distance to " O   HOH Z 113 " =    1.998
peak=    3.343 closest distance to " CB  ALA A   1 " =    4.581
peak=    3.342 closest distance to " CB  TYR A 169 " =    0.906
peak=    3.342 closest distance to " O   HOH Z  69 " =    1.968
peak=    3.340 closest distance to " O   HOH Z 175 " =    2.114
peak=    3.336 closest distance to " CB  THR A 157 " =    1.086
peak=    3.334 closest distance to " CZ  PHE A  38 " =    1.227
peak=    3.328 closest distance to " CD1 ILE A 263 " =    1.361
peak=    3.327 closest distance to " O   HOH Z 244 " =    1.683
peak=    3.323 closest distance to " O   HOH Z  88 " =    3.878
peak=    3.321 closest distance to " O   HOH Z 156 " =    2.597
peak=    3.318 closest distance to " O   HOH Z  26 " =    1.302
peak=    3.314 closest distance to " NZ  LYS A 166 " =    1.028
peak=    3.311 closest distance to " CB  ARG A 139 " =    1.364
peak=    3.310 closest distance to " O   HOH Z 128 " =    2.787
peak=    3.310 closest distance to " CG1 ILE A  33 " =    1.229
peak=    3.306 closest distance to " O   HOH Z 119 " =    1.604
peak=    3.306 closest distance to " CA  ASN A 217 " =    1.202
peak=    3.304 closest distance to " O   HOH Z 394 " =    3.761
peak=    3.303 closest distance to " O   HOH Z 272 " =    2.131
peak=    3.302 closest distance to " CB  SER A  99 " =    0.841
peak=    3.300 closest distance to " NE2 GLN A  58 " =    4.354
peak=    3.297 closest distance to " ND2BASN A 224 " =    0.833
peak=    3.297 closest distance to " CB  ASP A 140 " =    1.057
peak=    3.295 closest distance to " CG  GLN A  89 " =    1.493
peak=    3.294 closest distance to " O   HOH Z 148 " =    2.194
peak=    3.293 closest distance to " CB  SER A  26 " =    1.723
peak=    3.288 closest distance to " O   HOH Z 128 " =    1.976
peak=    3.287 closest distance to " O   HOH Z 285 " =    2.207
peak=    3.285 closest distance to " O   HOH Z  44 " =    2.933
peak=    3.280 closest distance to " O   HOH Z 126 " =    1.465
peak=    3.277 closest distance to " CA  ASN A 215 " =    1.054
peak=    3.276 closest distance to " CA  LEU A 101 " =    1.396
peak=    3.262 closest distance to " CD1 ILE A 199 " =    1.194
peak=    3.259 closest distance to " O   HOH Z 143 " =    1.276
peak=    3.258 closest distance to " CG2 VAL A 232 " =    0.829
peak=    3.257 closest distance to " CA  ALA A 158 " =    1.167
peak=    3.257 closest distance to " N   SER A  97 " =    0.823
peak=    3.249 closest distance to " O   HOH Z 284 " =    1.406
peak=    3.247 closest distance to " O   HOH Z 434 " =    1.366
peak=    3.242 closest distance to " CE AMET A  47 " =    1.301
peak=    3.239 closest distance to " O   HOH Z 109 " =    2.251
peak=    3.235 closest distance to " O   HOH Z   3 " =    2.577
peak=    3.234 closest distance to " NE2 GLN A  73 " =    1.670
peak=    3.233 closest distance to " O   HOH Z  10 " =    1.626
peak=    3.233 closest distance to " O   PRO A 198 " =    1.515
peak=    3.229 closest distance to " O   HOH Z 132 " =    3.967
peak=    3.229 closest distance to " OG BSER A 134 " =    3.035
peak=    3.228 closest distance to " CB  TYR A 169 " =    0.715
peak=    3.227 closest distance to " CB  ARG A 138 " =    0.872
peak=    3.226 closest distance to " OE1 GLN A  77 " =    1.172
peak=    3.222 closest distance to " N   TYR A  15 " =    1.181
peak=    3.221 closest distance to " O   HOH Z 368 " =    4.142
peak=    3.218 closest distance to " O   HOH Z 201 " =    1.309
peak=    3.213 closest distance to " O   GLY A 302 " =    2.266
peak=    3.213 closest distance to " CB  SER A 210 " =    0.837
peak=    3.210 closest distance to " O   HOH Z 153 " =    1.461
peak=    3.209 closest distance to " CA  TYR A 116 " =    1.366
peak=    3.208 closest distance to " OG1 THR A 264 " =    0.733
peak=    3.208 closest distance to " O   HOH Z 130 " =    3.403
peak=    3.202 closest distance to " O   HOH Z 189 " =    2.766
peak=    3.201 closest distance to " O   HOH Z 250 " =    1.254
peak=    3.196 closest distance to " O   HOH Z  48 " =    1.548
peak=    3.195 closest distance to " OG1 THR A 221 " =    1.267
peak=    3.192 closest distance to " O   HOH Z  93 " =    2.497
peak=    3.191 closest distance to " CB  LEU A 228 " =    1.121
peak=    3.191 closest distance to " O   HOH Z 274 " =    2.181
peak=    3.189 closest distance to " CD  LYS A 166 " =    1.402
peak=    3.189 closest distance to " CB  SER A 273 " =    0.794
peak=    3.188 closest distance to " O   HOH Z 130 " =    2.178
peak=    3.186 closest distance to " CB  ASN A 187 " =    1.110
peak=    3.185 closest distance to " CD2 TYR A 186 " =    1.121
peak=    3.184 closest distance to " N   CYS A 260 " =    0.852
peak=    3.183 closest distance to " CA  SER A  95 " =    1.013
peak=    3.183 closest distance to " CB  PRO A 243 " =    1.197
peak=    3.180 closest distance to " NH1BARG A 145 " =    1.314
peak=    3.180 closest distance to " CB  ALA A 114 " =    0.833
peak=    3.179 closest distance to " O   HOH Z 371 " =    3.120
peak=    3.177 closest distance to " CB  GLU A 152 " =    1.371
peak=    3.176 closest distance to " CA  ARG A 156 " =    1.023
peak=    3.176 closest distance to " O   HOH Z 261 " =    1.605
peak=    3.174 closest distance to " O   HOH Z  85 " =    2.116
peak=    3.168 closest distance to " O   HOH Z 181 " =    2.221
peak=    3.166 closest distance to " CB  GLU A 236 " =    1.313
peak=    3.165 closest distance to " NZ  LYS A 117 " =    1.344
peak=    3.165 closest distance to " O   HOH Z 423 " =    1.723
peak=    3.164 closest distance to " O   HOH Z 323 " =    1.549
peak=    3.161 closest distance to " CE3 TRP A 274 " =    1.330
peak=    3.159 closest distance to " O   HOH Z 188 " =    2.059
peak=    3.157 closest distance to " CG2 ILE A  20 " =    1.555
peak=    3.156 closest distance to " CE  MET A  40 " =    0.954
peak=    3.153 closest distance to " C   ILE A 106 " =    1.850
peak=    3.136 closest distance to " NH2BARG A 145 " =    1.877
peak=    3.134 closest distance to " CB  HIS A 108 " =    0.809
peak=    3.133 closest distance to " O   HOH Z 130 " =    1.028
peak=    3.129 closest distance to " O   HOH Z 373 " =    1.487
peak=    3.128 closest distance to " CD  ARG A 138 " =    0.806
peak=    3.125 closest distance to " O   HOH Z 389 " =    1.857
peak=    3.122 closest distance to " CB  ARG A 156 " =    1.171
peak=    3.122 closest distance to " O   HOH Z 336 " =    1.899
peak=    3.121 closest distance to " O   HOH Z 153 " =    3.618
peak=    3.120 closest distance to " O   TYR A 116 " =    1.270
peak=    3.116 closest distance to " O   HOH Z  51 " =    1.519
peak=    3.115 closest distance to " O   HOH Z  40 " =    2.082
peak=    3.114 closest distance to " CB  TYR A  30 " =    1.436
peak=    3.109 closest distance to " O   HOH Z  90 " =    4.093
peak=    3.104 closest distance to " O   HOH Z 219 " =    2.146
peak=    3.102 closest distance to " O   HOH Z 265 " =    1.862
peak=    3.095 closest distance to " CA  ARG A 102 " =    1.153
peak=    3.088 closest distance to " O   HOH Z 345 " =    3.000
peak=    3.072 closest distance to " N   THR A  42 " =    1.411
peak=    3.071 closest distance to " CG  LYS A 119 " =    1.080
peak=    3.070 closest distance to " O   HOH Z  85 " =    2.317
peak=    3.064 closest distance to " O   HOH Z 152 " =    2.061
peak=    3.063 closest distance to " N   VAL A  72 " =    1.545
peak=    3.035 closest distance to " CA  ALA A 233 " =    0.964

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 204         
Filter by distance & map next to the model:
   mapped sites are within: 0.713 - 5.965
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 204 from: 204
   mapped sites are within: 0.713 - 5.965

peak=   -4.640 closest distance to " CD  ARG A  14 " =    3.323
peak=   -4.424 closest distance to " O   HOH Z 377 " =    2.064
peak=   -4.390 closest distance to " OG BSER A 134 " =    1.371
peak=   -4.341 closest distance to " CB  PRO A 243 " =    2.593
peak=   -4.340 closest distance to " O   PRO A 198 " =    1.234
peak=   -4.235 closest distance to " O   HOH Z 185 " =    2.041
peak=   -4.207 closest distance to " O   HOH Z 131 " =    3.997
peak=   -4.203 closest distance to " CB  ALA A  43 " =    2.429
peak=   -4.179 closest distance to " CD2 TYR A 293 " =    1.782
peak=   -4.065 closest distance to " N   THR A 157 " =    1.524
peak=   -4.063 closest distance to " O   HOH Z 385 " =    1.495
peak=   -4.049 closest distance to " CE2 PHE A 218 " =    2.386
peak=   -4.025 closest distance to " C   HIS A 108 " =    1.235
peak=   -3.989 closest distance to " O   HOH Z  69 " =    1.701
peak=   -3.967 closest distance to " CE BMET A  47 " =    1.089
peak=   -3.927 closest distance to " O   ALA A  10 " =    1.585
peak=   -3.926 closest distance to " O   HOH Z  24 " =    1.048
peak=   -3.910 closest distance to " CD1 ILE A 239 " =    2.563
peak=   -3.901 closest distance to " CB  ALA A 291 " =    2.227
peak=   -3.872 closest distance to " O   HOH Z 231 " =    2.113
peak=   -3.866 closest distance to " O   HOH Z 266 " =    5.018
peak=   -3.859 closest distance to " CZ2 TRP A 274 " =    0.927
peak=   -3.842 closest distance to " CD  ARG A 156 " =    2.021
peak=   -3.839 closest distance to " OD1 ASP A 191 " =    1.895
peak=   -3.835 closest distance to " O   HOH Z 351 " =    1.642
peak=   -3.829 closest distance to " CA  GLY A  98 " =    1.751
peak=   -3.824 closest distance to " O   HOH Z  60 " =    1.822
peak=   -3.821 closest distance to " N   GLN A 122 " =    1.304
peak=   -3.814 closest distance to " O   SER A  22 " =    2.521
peak=   -3.795 closest distance to " O   HOH Z 313 " =    1.624
peak=   -3.792 closest distance to " O   PHE A 218 " =    1.356
peak=   -3.737 closest distance to " O   HOH Z 286 " =    1.609
peak=   -3.732 closest distance to " O   HOH Z 211 " =    1.293
peak=   -3.732 closest distance to " CD1 LEU A 255 " =    2.812
peak=   -3.718 closest distance to " CG  GLN A  58 " =    1.136
peak=   -3.718 closest distance to " CA  GLY A 241 " =    2.221
peak=   -3.715 closest distance to " O   HOH Z 298 " =    2.634
peak=   -3.708 closest distance to " O   SER A 135 " =    1.490
peak=   -3.704 closest distance to " O   HOH Z 348 " =    2.028
peak=   -3.702 closest distance to " O   HOH Z 276 " =    1.420
peak=   -3.694 closest distance to " O   GLU A 152 " =    1.392
peak=   -3.681 closest distance to " CD1 LEU A 101 " =    2.214
peak=   -3.674 closest distance to " O   PRO A 198 " =    1.263
peak=   -3.644 closest distance to " O   VAL A  67 " =    2.611
peak=   -3.619 closest distance to " O   HOH Z 147 " =    1.111
peak=   -3.613 closest distance to " CB  ASP A  27 " =    2.387
peak=   -3.606 closest distance to " CG  GLN A 223 " =    2.198
peak=   -3.605 closest distance to " ND2 ASN A 249 " =    2.156
peak=   -3.595 closest distance to " CB  PRO A 213 " =    2.210
peak=   -3.594 closest distance to " CB  PHE A 192 " =    1.996
peak=   -3.593 closest distance to " O   HOH Z   1 " =    1.436
peak=   -3.590 closest distance to " CG2 THR A  18 " =    2.835
peak=   -3.590 closest distance to " O   HOH Z  65 " =    1.174
peak=   -3.588 closest distance to " CG2 ILE A  20 " =    2.973
peak=   -3.582 closest distance to " O   HOH Z 372 " =    2.398
peak=   -3.582 closest distance to " O   HOH Z 198 " =    1.518
peak=   -3.570 closest distance to " CG2 ILE A  49 " =    2.790
peak=   -3.555 closest distance to " C   ALA A 158 " =    1.703
peak=   -3.551 closest distance to " OD2 ASP A 191 " =    1.410
peak=   -3.549 closest distance to " CB  GLN A  55 " =    1.242
peak=   -3.549 closest distance to " CD  GLN A  77 " =    1.351
peak=   -3.536 closest distance to " CD2 LEU A 237 " =    2.777
peak=   -3.532 closest distance to " CG  LEU A  83 " =    2.182
peak=   -3.529 closest distance to " CB  GLN A  11 " =    1.766
peak=   -3.525 closest distance to " CG  ASN A  39 " =    1.695
peak=   -3.524 closest distance to " O   HOH Z 111 " =    2.099
peak=   -3.522 closest distance to " OD1 ASN A 187 " =    1.676
peak=   -3.519 closest distance to " CE  MET A 105 " =    2.467
peak=   -3.514 closest distance to " CB  ALA A 248 " =    2.153
peak=   -3.514 closest distance to " CZ  PHE A  59 " =    1.465
peak=   -3.507 closest distance to " OE1 GLN A 183 " =    1.574
peak=   -3.500 closest distance to " CG2 THR A 178 " =    2.155
peak=   -3.491 closest distance to " O   HOH Z  39 " =    1.174
peak=   -3.491 closest distance to " OE2 GLU A 152 " =    1.141
peak=   -3.483 closest distance to " O   HOH Z 393 " =    4.982
peak=   -3.476 closest distance to " O   ARG A 145 " =    1.279
peak=   -3.474 closest distance to " CB  ALA A 114 " =    2.492
peak=   -3.472 closest distance to " N   ALA A  43 " =    2.570
peak=   -3.472 closest distance to " CA  GLY A 133 " =    1.934
peak=   -3.464 closest distance to " CE2 TYR A  30 " =    2.632
peak=   -3.462 closest distance to " O   GLN A 240 " =    1.920
peak=   -3.462 closest distance to " O   HOH Z 290 " =    1.061
peak=   -3.460 closest distance to " O   PRO A 198 " =    1.346
peak=   -3.455 closest distance to " O   ALA A   1 " =    1.649
peak=   -3.455 closest distance to " O   HOH Z 100 " =    1.206
peak=   -3.453 closest distance to " O   ILE A  49 " =    1.571
peak=   -3.449 closest distance to " CZ  PHE A  38 " =    2.572
peak=   -3.449 closest distance to " O   HOH Z 174 " =    2.613
peak=   -3.446 closest distance to " CA  HIS A 207 " =    1.182
peak=   -3.444 closest distance to " O   HOH Z  52 " =    1.156
peak=   -3.442 closest distance to " CB  ASN A  39 " =    2.360
peak=   -3.439 closest distance to " CA  ASN A 127 " =    1.348
peak=   -3.427 closest distance to " O   HOH Z 407 " =    2.942
peak=   -3.426 closest distance to " CE1 PHE A  59 " =    2.102
peak=   -3.421 closest distance to " O   HOH Z  90 " =    2.507
peak=   -3.417 closest distance to " CG2 VAL A 189 " =    1.884
peak=   -3.416 closest distance to " O   HOH Z 385 " =    0.796
peak=   -3.410 closest distance to " O   HOH Z 282 " =    4.791
peak=   -3.405 closest distance to " NE2 GLN A 278 " =    1.502
peak=   -3.392 closest distance to " OG  SER A  87 " =    1.640
peak=   -3.390 closest distance to " ND2 ASN A 285 " =    2.077
peak=   -3.389 closest distance to " OG  SER A  97 " =    2.127
peak=   -3.388 closest distance to " O   HOH Z  49 " =    1.135
peak=   -3.387 closest distance to " O   HOH Z 427 " =    1.731
peak=   -3.386 closest distance to " CB  ALA A 291 " =    2.101
peak=   -3.385 closest distance to " OXT GLY A 302 " =    3.097
peak=   -3.384 closest distance to " NH2 ARG A  79 " =    2.169
peak=   -3.377 closest distance to " CB  ASN A  45 " =    2.032
peak=   -3.376 closest distance to " N   GLN A  58 " =    1.293
peak=   -3.374 closest distance to " CA  ASP A 298 " =    1.113
peak=   -3.373 closest distance to " CD2 PHE A  61 " =    1.962
peak=   -3.360 closest distance to " CD2 PHE A 225 " =    1.142
peak=   -3.357 closest distance to " OD1 ASN A 148 " =    1.476
peak=   -3.353 closest distance to " CE3 TRP A 274 " =    2.303
peak=   -3.345 closest distance to " CB  TYR A  15 " =    2.217
peak=   -3.340 closest distance to " C   ALA A 114 " =    2.065
peak=   -3.340 closest distance to " CA  GLY A 203 " =    2.378
peak=   -3.326 closest distance to " CG  MET A 105 " =    0.953
peak=   -3.326 closest distance to " O   ASN A 249 " =    1.627
peak=   -3.321 closest distance to " O   PRO A 163 " =    1.454
peak=   -3.311 closest distance to " O   HOH Z  60 " =    2.204
peak=   -3.307 closest distance to " O   HOH Z  11 " =    1.758
peak=   -3.305 closest distance to " O   ALA A 161 " =    1.661
peak=   -3.302 closest distance to " OD1 ASP A 171 " =    1.587
peak=   -3.295 closest distance to " CG2 ILE A 151 " =    2.572
peak=   -3.291 closest distance to " CG1 VAL A  78 " =    2.634
peak=   -3.291 closest distance to " O   HOH Z 359 " =    3.175
peak=   -3.290 closest distance to " O   HOH Z 318 " =    1.896
peak=   -3.289 closest distance to " NZ  LYS A 166 " =    1.079
peak=   -3.287 closest distance to " NE  ARG A  36 " =    1.895
peak=   -3.287 closest distance to " O   HOH Z 415 " =    1.642
peak=   -3.286 closest distance to " CZ  TYR A 169 " =    1.823
peak=   -3.283 closest distance to " OE1 GLN A  88 " =    1.143
peak=   -3.280 closest distance to " ND2 ASN A  69 " =    1.697
peak=   -3.280 closest distance to " O   HOH Z  68 " =    1.360
peak=   -3.280 closest distance to " O   HOH Z 152 " =    4.813
peak=   -3.272 closest distance to " CB  ASP A 132 " =    2.388
peak=   -3.268 closest distance to " O   HOH Z 165 " =    2.268
peak=   -3.266 closest distance to " CG  PHE A 283 " =    2.601
peak=   -3.265 closest distance to " O   HOH Z 292 " =    1.528
peak=   -3.251 closest distance to " CB  SER A 245 " =    2.145
peak=   -3.249 closest distance to " CB  ALA A   7 " =    1.991
peak=   -3.248 closest distance to " O   HOH Z 389 " =    1.347
peak=   -3.242 closest distance to " O   HOH Z 263 " =    3.121
peak=   -3.239 closest distance to " N   VAL A 232 " =    2.035
peak=   -3.238 closest distance to " O   HOH Z 213 " =    1.587
peak=   -3.231 closest distance to " CG  GLN A  88 " =    0.855
peak=   -3.230 closest distance to " CZ3 TRP A 179 " =    1.295
peak=   -3.226 closest distance to " O   HOH Z 134 " =    3.796
peak=   -3.223 closest distance to " OG  SER A  97 " =    1.681
peak=   -3.218 closest distance to " O   HOH Z 201 " =    1.922
peak=   -3.216 closest distance to " OD1 ASP A 191 " =    1.499
peak=   -3.210 closest distance to " O   HOH Z 191 " =    5.648
peak=   -3.210 closest distance to " NZ  LYS A 119 " =    0.713
peak=   -3.209 closest distance to " CE1 TYR A 247 " =    2.705
peak=   -3.206 closest distance to " OD2 ASP A 171 " =    2.230
peak=   -3.204 closest distance to " CG1BVAL A  72 " =    2.102
peak=   -3.203 closest distance to " N   PHE A  59 " =    1.935
peak=   -3.199 closest distance to " O   ALA A 180 " =    1.218
peak=   -3.198 closest distance to " CB  ASP A 132 " =    2.343
peak=   -3.196 closest distance to " ND2BASN A 224 " =    1.740
peak=   -3.193 closest distance to " O   HOH Z  73 " =    2.377
peak=   -3.193 closest distance to " CA  ILE A 263 " =    0.874
peak=   -3.189 closest distance to " O   HOH Z 298 " =    1.132
peak=   -3.188 closest distance to " O   HOH Z 189 " =    1.540
peak=   -3.186 closest distance to " O   TYR A 186 " =    1.541
peak=   -3.183 closest distance to " O   HOH Z 414 " =    1.423
peak=   -3.182 closest distance to " CE2 PHE A  61 " =    2.668
peak=   -3.181 closest distance to " O   HOH Z  26 " =    1.097
peak=   -3.177 closest distance to " O   HOH Z 250 " =    1.294
peak=   -3.176 closest distance to " O   HOH Z 317 " =    1.004
peak=   -3.174 closest distance to " O   HOH Z 166 " =    1.903
peak=   -3.173 closest distance to " O   HOH Z 253 " =    3.765
peak=   -3.172 closest distance to " CG1 VAL A 112 " =    3.084
peak=   -3.170 closest distance to " O   HOH Z 216 " =    1.542
peak=   -3.168 closest distance to " C   LEU A 222 " =    0.777
peak=   -3.166 closest distance to " N   ASP A 270 " =    1.327
peak=   -3.166 closest distance to " OG BSER A 210 " =    2.330
peak=   -3.162 closest distance to " OH  TYR A 172 " =    1.813
peak=   -3.161 closest distance to " CB  ALA A  10 " =    2.339
peak=   -3.153 closest distance to " OG BSER A 134 " =    1.769
peak=   -3.151 closest distance to " OE1 GLU A 277 " =    2.089
peak=   -3.148 closest distance to " O   HOH Z 383 " =    1.191
peak=   -3.142 closest distance to " CB  PRO A  54 " =    2.384
peak=   -3.142 closest distance to " O   HOH Z 251 " =    1.141
peak=   -3.136 closest distance to " CA  GLY A  57 " =    2.155
peak=   -3.135 closest distance to " O   HOH Z 309 " =    2.369
peak=   -3.131 closest distance to " O   HOH Z 412 " =    3.738
peak=   -3.127 closest distance to " NH2 ARG A 219 " =    1.846
peak=   -3.120 closest distance to " O   HOH Z 265 " =    2.435
peak=   -3.115 closest distance to " CG2BVAL A  72 " =    1.868
peak=   -3.101 closest distance to " O   HOH Z 428 " =    2.468
peak=   -3.086 closest distance to " OE1 GLN A 223 " =    2.027
peak=   -3.083 closest distance to " CZ3 TRP A 123 " =    1.592
peak=   -3.082 closest distance to " O   HOH Z 283 " =    5.965
peak=   -3.066 closest distance to " N   LYS A 166 " =    1.765
peak=   -3.062 closest distance to " O   HOH Z 137 " =    1.506
peak=   -3.060 closest distance to " O   TRP A  70 " =    1.370
peak=   -3.057 closest distance to " N   ARG A 138 " =    1.731
peak=   -3.057 closest distance to " CG  GLU A 128 " =    1.641
peak=   -3.057 closest distance to " NE2 GLN A  55 " =    1.316
peak=   -3.052 closest distance to " O   VAL A 189 " =    2.569
peak=   -3.046 closest distance to " OD1 ASP A 200 " =    1.458
peak=   -3.037 closest distance to " O   HOH Z 364 " =    1.830

================= 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    :  0.4407 0.4405   6.251786e+00   6.235927e+00
   1_bss:  0.4299 0.4315   6.242809e+00   6.221893e+00
   1_xyz:  0.3362 0.3709   6.071253e+00   6.122840e+00
   1_adp:  0.3050 0.3862   6.026548e+00   6.148389e+00
   1_occ:  0.3045 0.3873   6.026895e+00   6.149460e+00
   2_bss:  0.3045 0.3847   6.027039e+00   6.149057e+00
   2_xyz:  0.2397 0.3107   5.822121e+00   5.989616e+00
   2_adp:  0.2255 0.2882   5.769374e+00   5.935716e+00
   2_occ:  0.2253 0.2879   5.768578e+00   5.934764e+00
   3_bss:  0.2252 0.2876   5.767229e+00   5.932669e+00
   3_xyz:  0.1660 0.2162   5.483350e+00   5.684631e+00
   3_adp:  0.1476 0.2009   5.388308e+00   5.617925e+00
   3_occ:  0.1475 0.2007   5.387549e+00   5.616838e+00
   4_bss:  0.1474 0.2004   5.384190e+00   5.613127e+00
   4_xyz:  0.1286 0.1790   5.267571e+00   5.503893e+00
   4_adp:  0.1252 0.1741   5.238085e+00   5.472764e+00
   4_occ:  0.1250 0.1740   5.237354e+00   5.471837e+00
   5_bss:  0.1250 0.1739   5.236884e+00   5.471444e+00
   5_xyz:  0.1184 0.1664   5.189940e+00   5.431982e+00
   5_adp:  0.1158 0.1647   5.177052e+00   5.423912e+00
   5_occ:  0.1157 0.1647   5.176553e+00   5.423305e+00
   5_bss:  0.1160 0.1643   5.175734e+00   5.421282e+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:  0.331  27.376  -2.641   2.440   1.492   0.000   0.000   0.000
   1_xyz:  0.331  27.376  -2.641   2.440   1.492   0.000   0.000   0.000
   1_adp:  0.331  27.376  -2.641   2.440   1.492   0.000   0.000   0.000
   1_occ:  0.331  27.376  -2.641   2.440   1.492   0.000   0.000   0.000
   2_bss:  0.340  54.694  -2.033   0.520   0.600   0.000   0.000   0.000
   2_xyz:  0.340  54.694  -2.033   0.520   0.600   0.000   0.000   0.000
   2_adp:  0.340  54.694  -2.033   0.520   0.600   0.000   0.000   0.000
   2_occ:  0.340  54.694  -2.033   0.520   0.600   0.000   0.000   0.000
   3_bss:  0.334  54.694  -2.204  -0.888   0.039  -0.000   0.000   0.000
   3_xyz:  0.334  54.694  -2.204  -0.888   0.039  -0.000   0.000   0.000
   3_adp:  0.334  54.694  -2.204  -0.888   0.039  -0.000   0.000   0.000
   3_occ:  0.334  54.694  -2.204  -0.888   0.039  -0.000   0.000   0.000
   4_bss:  0.325  57.729  -2.538  -1.998  -0.435  -0.000  -0.000  -0.000
   4_xyz:  0.325  57.729  -2.538  -1.998  -0.435  -0.000  -0.000  -0.000
   4_adp:  0.325  57.729  -2.538  -1.998  -0.435  -0.000  -0.000  -0.000
   4_occ:  0.325  57.729  -2.538  -1.998  -0.435  -0.000  -0.000  -0.000
   5_bss:  0.322  57.729  -2.484  -2.141  -0.343  -0.000  -0.000  -0.000
   5_xyz:  0.322  57.729  -2.484  -2.141  -0.343  -0.000  -0.000  -0.000
   5_adp:  0.322  57.729  -2.484  -2.141  -0.343  -0.000  -0.000  -0.000
   5_occ:  0.322  57.729  -2.484  -2.141  -0.343  -0.000  -0.000  -0.000
   5_bss:  0.322  57.732  -2.431  -2.187  -0.320  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  51.701 0.4999  0.6730    60125.791
   1_bss:  50.583 0.5124  0.7020    57022.991
   1_xyz:  40.228 0.6402  0.8519    39223.698
   1_adp:  42.263 0.6147  0.8318    42866.091
   1_occ:  42.394 0.6131  0.8290    43095.743
   2_bss:  41.984 0.6180  0.8163    42464.788
   2_xyz:  32.224 0.7318  0.9420    25673.228
   2_adp:  29.296 0.7655  0.9607    22195.611
   2_occ:  29.258 0.7659  0.9609    22125.778
   3_bss:  29.110 0.7674  0.9387    21933.763
   3_xyz:  21.250 0.8489  0.9967    12163.212
   3_adp:  19.447 0.8666  0.9930    10489.977
   3_occ:  19.421 0.8669  0.9929    10458.672
   4_bss:  19.294 0.8678  0.9712    10333.908
   4_xyz:  16.615 0.8925  0.9840     8078.412
   4_adp:  15.796 0.9001  0.9819     7644.199
   4_occ:  15.779 0.9002  0.9819     7623.302
   5_bss:  15.768 0.9003  0.9820     7617.025
   5_xyz:  14.899 0.9076  0.9862     6986.445
   5_adp:  14.668 0.9097  0.9809     6867.540
   5_occ:  14.655 0.9098  0.9809     6853.735
   5_bss:  14.631 0.9100  0.9816     6820.236
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.109   1.8025e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.109   1.8025e-01
   1_xyz:   1.361  0.010  0.089 15.367  0.006  4.105   1.0061e-01
   1_adp:   1.361  0.010  0.089 15.367  0.006  4.105   1.0061e-01
   1_occ:   1.361  0.010  0.089 15.367  0.006  4.105   1.0061e-01
   2_bss:   1.361  0.010  0.089 15.367  0.006  4.105   1.0061e-01
   2_xyz:   1.248  0.008  0.087 14.954  0.004  4.108   8.3321e-02
   2_adp:   1.248  0.008  0.087 14.954  0.004  4.108   8.3321e-02
   2_occ:   1.248  0.008  0.087 14.954  0.004  4.108   8.3321e-02
   3_bss:   1.248  0.008  0.087 14.954  0.004  4.108   8.3321e-02
   3_xyz:   1.097  0.008  0.077 14.988  0.004  4.115   6.8641e-02
   3_adp:   1.097  0.008  0.077 14.988  0.004  4.115   6.8641e-02
   3_occ:   1.097  0.008  0.077 14.988  0.004  4.115   6.8641e-02
   4_bss:   1.097  0.008  0.077 14.988  0.004  4.115   6.8641e-02
   4_xyz:   0.956  0.006  0.070 14.622  0.003  4.111   5.4254e-02
   4_adp:   0.956  0.006  0.070 14.622  0.003  4.111   5.4254e-02
   4_occ:   0.956  0.006  0.070 14.622  0.003  4.111   5.4254e-02
   5_bss:   0.956  0.006  0.070 14.622  0.003  4.111   5.4254e-02
   5_xyz:   0.969  0.006  0.072 14.585  0.004  4.114   5.6178e-02
   5_adp:   0.969  0.006  0.072 14.585  0.004  4.114   5.6178e-02
   5_occ:   0.969  0.006  0.072 14.585  0.004  4.114   5.6178e-02
   5_bss:   0.969  0.006  0.072 14.585  0.004  4.114   5.6178e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.420   2.3985e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.420   2.3985e-01
   1_xyz:   9.206  0.057  0.316 83.187  0.045  2.032   9.1008e-02
   1_adp:   9.206  0.057  0.316 83.187  0.045  2.032   9.1008e-02
   1_occ:   9.206  0.057  0.316 83.187  0.045  2.032   9.1008e-02
   2_bss:   9.206  0.057  0.316 83.187  0.045  2.032   9.1008e-02
   2_xyz:   8.945  0.058  0.315 84.982  0.032  2.109   1.2961e-01
   2_adp:   8.945  0.058  0.315 84.982  0.032  2.109   1.2961e-01
   2_occ:   8.945  0.058  0.315 84.982  0.032  2.109   1.2961e-01
   3_bss:   8.945  0.058  0.315 84.982  0.032  2.109   1.2961e-01
   3_xyz:   6.629  0.057  0.236 85.150  0.029  2.301   6.3349e-02
   3_adp:   6.629  0.057  0.236 85.150  0.029  2.301   6.3349e-02
   3_occ:   6.629  0.057  0.236 85.150  0.029  2.301   6.3349e-02
   4_bss:   6.629  0.057  0.236 85.150  0.029  2.301   6.3349e-02
   4_xyz:   7.066  0.053  0.230 81.603  0.031  2.319   3.6411e-02
   4_adp:   7.066  0.053  0.230 81.603  0.031  2.319   3.6411e-02
   4_occ:   7.066  0.053  0.230 81.603  0.031  2.319   3.6411e-02
   5_bss:   7.066  0.053  0.230 81.603  0.031  2.319   3.6411e-02
   5_xyz:   6.432  0.044  0.252 83.481  0.036  2.299   4.1317e-02
   5_adp:   6.432  0.044  0.252 83.481  0.036  2.299   4.1317e-02
   5_occ:   6.432  0.044  0.252 83.481  0.036  2.299   4.1317e-02
   5_bss:   6.432  0.044  0.252 83.481  0.036  2.299   4.1317e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_bss:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_xyz:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_adp: 112.50   0.00  18.55  80.85   0.00  15.20 112.50   1.82  36.80
   1_occ: 112.50   0.00  18.55  80.85   0.00  15.20 112.50   1.82  36.80
   2_bss: 112.50   0.00  18.55  80.85   0.00  15.20 112.50   1.82  36.80
   2_xyz: 112.50   0.00  18.55  80.85   0.00  15.20 112.50   1.82  36.80
   2_adp: 108.22   0.00  17.88  78.75   0.00  14.18 108.22   3.02  38.03
   2_occ: 108.22   0.00  17.88  78.75   0.00  14.18 108.22   3.02  38.03
   3_bss: 108.22   0.00  17.88  78.75   0.00  14.18 108.22   3.02  38.03
   3_xyz: 108.22   0.00  17.88  78.75   0.00  14.18 108.22   3.02  38.03
   3_adp: 107.14   0.00  18.18  89.82   0.00  13.31 107.14   6.08  44.69
   3_occ: 107.14   0.00  18.18  89.82   0.00  13.31 107.14   6.08  44.69
   4_bss: 107.14   0.00  18.18  89.82   0.00  13.31 107.14   6.08  44.69
   4_xyz: 107.14   0.00  18.18  89.82   0.00  13.31 107.14   6.08  44.69
   4_adp: 106.75   0.00  17.90  90.37   0.00  13.06 106.75   5.13  44.27
   4_occ: 106.75   0.00  17.90  90.37   0.00  13.06 106.75   5.13  44.27
   5_bss: 106.75   0.00  17.90  90.37   0.00  13.06 106.75   5.13  44.27
   5_xyz: 106.75   0.00  17.90  90.37   0.00  13.06 106.75   5.13  44.27
   5_adp: 106.64   0.00  17.66  98.89   0.00  12.84 106.64   5.50  43.91
   5_occ: 106.64   0.00  17.66  98.89   0.00  12.84 106.64   5.50  43.91
   5_bss: 106.64   0.00  17.66  98.90   0.00  12.84 106.64   5.50  43.91
------------------------------------------------------------------------
 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:    2.167    0.009    0.294
   1_adp:    2.167    0.009    0.294
   1_occ:    2.167    0.009    0.294
   2_bss:    2.167    0.009    0.294
   2_xyz:    1.798    0.047    0.483
   2_adp:    1.798    0.047    0.483
   2_occ:    1.798    0.047    0.483
   3_bss:    1.798    0.047    0.483
   3_xyz:    1.603    0.039    0.646
   3_adp:    1.603    0.039    0.646
   3_occ:    1.603    0.039    0.646
   4_bss:    1.603    0.039    0.646
   4_xyz:    1.489    0.074    0.684
   4_adp:    1.489    0.074    0.684
   4_occ:    1.489    0.074    0.684
   5_bss:    1.489    0.074    0.684
   5_xyz:    1.638    0.101    0.707
   5_adp:    1.638    0.101    0.707
   5_occ:    1.638    0.101    0.707
   5_bss:    1.638    0.101    0.707
------------------------------------------------------------------------

CPU time actual refinement: 329.40


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_382/model_refine_001.pdb
n_use            =  2823
n_use_u_iso      =  2823
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  106
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  2823

Writing 2mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_382/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_382/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_382/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_382/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 329.25 
  Macro-tasks:
    bulk solvent and scale       = 39.10  
    individual site refinement   = 136.25 
    weights calculation          = 29.13  
    collect and process          = 6.43   
    model show statistics        = 0.11   
    TOTAL for macro-tasks        = 211.02 
  Micro-tasks:
    mask                            = 2.36   
    f_calc                          = 104.79 
    alpha_beta                      = 8.09   
    target                          = 1.12   
    gradients_wrt_atomic_parameters = 112.97 
    fmodel                         = 6.39   
    r_factors                      = 0.23   
    phase_errors                   = 10.59  
    foms                           = 0.23   
    TOTAL for micro-tasks          = 246.77 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.713 micro seconds
Total CPU time: 5.71 minutes
from_scatterers_fft:    632 calls, 104.34 s
gradients_fft:          577 calls,  99.91 s

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

# Date 2008-01-16 Time 04:42:07 PST -0800 (1200487327.57 s)
Start R-work = 0.4407, R-free = 0.4405 (no bulk solvent and anisotropic scale)
Final R-work = 0.1377, R-free = 0.1820 (no bulk solvent and anisotropic scale)

Start R-work = 0.4299, R-free = 0.4315
Final R-work = 0.1160, R-free = 0.1643