# Date 2008-01-16 Time 04:49:18 PST -0800 (1200487758.25 s)
#phil __OFF__

Command line arguments: "../475.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = moonbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 13412
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 475

-------------------------------------------------------------------------------
  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, 48.1033, 85.0941, 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: 3.36, per 1000 atoms: 1.19


================================== 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, 48.1033, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0043 1.97148
Completeness in resolution range: 0.945643
Completeness with d_max=infinity: 0.942776

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0043
                             d_min =   1.9715

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, 48.1033, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0043 1.97148
Completeness in resolution range: 0.945643
Completeness with d_max=infinity: 0.942776

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0047 -  4.2189 [2178/2207]  1958   220  10.1%
  bin  2:  4.2189 -  3.3610 [2089/2112]  1881   208  10.0%
  bin  3:  3.3610 -  2.9398 [2055/2080]  1848   207  10.1%
  bin  4:  2.9398 -  2.6727 [2036/2052]  1840   196   9.6%
  bin  5:  2.6727 -  2.4820 [2027/2071]  1818   209  10.3%
  bin  6:  2.4820 -  2.3363 [2015/2043]  1825   190   9.4%
  bin  7:  2.3363 -  2.2197 [2011/2047]  1804   207  10.3%
  bin  8:  2.2197 -  2.1233 [1993/2035]  1792   201  10.1%
  bin  9:  2.1233 -  2.0418 [1976/2031]  1780   196   9.9%
  bin 10:  2.0418 -  1.9715 [1209/2037]  1084   125  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_475/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:
        1.53 -     2.21: 19
        2.21 -     2.88: 1293
        2.88 -     3.55: 4450
        3.55 -     4.23: 9244
        4.23 -     4.90: 13380
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " OD2 ASP A 107 " - " OG BSER A 216 "  1.534 3.040 -x+1/2,-y+1,z+1/2
  " OG1 THR A 246 " - " O   HOH Z 201 "  1.679 3.040 -x+1/2,-y+1,z-1/2
  " OG  SER A  95 " - " O   SER A 271 "  1.694 3.040 -x+1,y-1/2,-z+1/2
  " O   TYR A 214 " - " O   HOH Z 204 "  1.727 3.040 -x+1/2,-y+1,z-1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  1.730 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 28381 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_475/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_475/model_refine_001.geo

CPU time processing inputs: 9.29


============================ Non-default parameters ===========================

A complete record of all parameters was written to the .eff file above.
Below are only the non-defaults.

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 69.5475 48.10325 85.09415 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4599   r_free= 0.4485   ksol= 0.00   Bsol= 0.00   scale= 0.897    |
|                                                                             |
| 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:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.272747                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0047 -  4.7057 0.99   1408  158 0.3718 0.4069      6.5635       6.598|
|  2:  4.7057 -  3.7543 0.99   1363  150 0.4058 0.3948      6.8252      6.8006|
|  3:  3.7543 -  3.2854 0.99   1329  149 0.4287 0.4095      6.6655      6.6911|
|  4:  3.2854 -  2.9876 0.99   1331  142 0.4385 0.4045       6.502      6.4391|
|  5:  2.9876 -  2.7749 0.99   1306  147 0.4883 0.4418       6.365      6.3079|
|  6:  2.7749 -  2.6122 0.99   1311  147 0.5018 0.4658      6.2826      6.1349|
|  7:  2.6122 -  2.4820 0.98   1297  147 0.4954 0.4237      6.2393      6.1582|
|  8:  2.4820 -  2.3744 0.98   1302  137 0.4952 0.5364       6.163      6.2228|
|  9:  2.3744 -  2.2833 0.99   1294  146 0.5199 0.4892      6.1218      6.1227|
| 10:  2.2833 -  2.2048 0.98   1287  142 0.4944 0.5225      6.0999      6.1416|
| 11:  2.2048 -  2.1361 0.97   1273  148 0.5145 0.4958      6.0272       5.987|
| 12:  2.1361 -  2.0752 0.99   1275  141 0.4951 0.5011      5.9442      5.9921|
| 13:  2.0752 -  2.0207 0.93   1228  133 0.4931 0.4793       5.855      5.8479|
| 14:  2.0207 -  1.9715 0.48    626   72 0.5141 0.5016       5.834      5.7243|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0047 -  4.7057  1408   158  0.65  38.18   0.83     0.69      85127.98|
|  2:  4.7057 -  3.7543  1363   150  0.70  35.08   0.91     0.79     103983.32|
|  3:  3.7543 -  3.2854  1329   149  0.63  41.14   0.92     0.81     102798.46|
|  4:  3.2854 -  2.9876  1331   142  0.59  44.77   0.92     0.79      82910.41|
|  5:  2.9876 -  2.7749  1306   147  0.52  50.30   0.87     0.73      67417.06|
|  6:  2.7749 -  2.6122  1311   147  0.50  52.40   0.90     0.68      57007.59|
|  7:  2.6122 -  2.4820  1297   147  0.46  55.20   0.90     0.61      56180.02|
|  8:  2.4820 -  2.3744  1302   137  0.40  60.21   0.91     0.56      56069.30|
|  9:  2.3744 -  2.2833  1294   146  0.36  62.66   0.92     0.55      53918.79|
| 10:  2.2833 -  2.2048  1287   142  0.38  61.58   0.95     0.55      48765.96|
| 11:  2.2048 -  2.1361  1273   148  0.39  60.83   0.93     0.59      43075.01|
| 12:  2.1361 -  2.0752  1275   141  0.39  61.11   0.96     0.59      39856.65|
| 13:  2.0752 -  2.0207  1228   133  0.36  62.81   0.96     0.55      34248.31|
| 14:  2.0207 -  1.9715   626    72  0.34  64.61   0.96     0.49      29784.35|
|alpha:            min =        0.49 max =            0.81 mean =         0.65|
|beta:             min =    29784.35 max =       103983.32 mean =     63306.87|
|figures of merit: min =        0.00 max =            1.00 mean =         0.49|
|phase err.(work): min =        0.00 max =           89.99 mean =        52.95|
|phase err.(test): min =        0.00 max =           89.91 mean =        52.79|
|-----------------------------------------------------------------------------|

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

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

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 18.557822             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 91.230   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 2.046666              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.192   (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 |  1.534 -  1.871:        9 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.871 -  2.207:       10 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.207 -  2.544:       48 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.544 -  2.880:     1245 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.880 -  3.217:     1917 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.217 -  3.554:     2533 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.554 -  3.890:     4678 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.890 -  4.227:     4566 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.227 -  4.563:     6077 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.563 -  4.900:     7303 |
|-----------------------------------------------------------------------------|
|-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 |        0.182 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.111    4.900  1.534 |       0.474 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.826)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4599   r_free= 0.4485   ksol= 0.00   Bsol= 0.00   scale= 0.897    |
|                                                                             |
| 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:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.272747                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4505   r_free= 0.4355   ksol= 0.33   Bsol= 50.00   scale= 0.930   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.91,4.83,-0.13,0.00,-0.00,-0.00); trace/3= 0.60                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.65 A                  |
| x-ray target function (ml) for work reflections: 6.263778                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 16.389998             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.822   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.160615              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.040   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4505      final r-factor (work) = 0.3316          |
| start r-factor (free) = 0.4355      final r-factor (free) = 0.3642          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 51.5103 = 16.39 * 0.50 * 6.2633 + 1.00 * 0.1822                             |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 50.3062 = 16.39 * 0.50 * 6.1185 + 1.00 * 0.1652                             |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3316      final r-factor (work) = 0.3044          |
| start r-factor (free) = 0.3642      final r-factor (free) = 0.3746          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 7.1073 = 1.16 * 1.00 * 6.1185 + 1.00 * 0.0061                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 6.9915 = 1.16 * 1.00 * 6.0044 + 1.00 * 0.0226                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 32     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.826)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    71.07   17.67    None  None   None       |
|    all(noH): 2823   0      0.00    71.07   17.67    None  None   None       |
|    Sol.    : 438    0      0.00    68.24   36.60    None  None   None       |
|    Mac.    : 2385   0      0.00    71.07   14.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   7.107:  689   |   5:    35.534 -  42.640:  149        |
|      1:     7.107 -  14.214:  713   |   6:    42.640 -  49.747:   97        |
|      2:    14.214 -  21.320:  549   |   7:    49.747 -  56.854:   63        |
|      3:    21.320 -  28.427:  343   |   8:    56.854 -  63.961:   23        |
|      4:    28.427 -  35.534:  190   |   9:    63.961 -  71.067:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3044 r_free = 0.3746             target_work(ml) = 6.011         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3041 r_free = 0.3744             target_work(ml) = 6.010         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3041   r_free= 0.3744   ksol= 0.33   Bsol= 50.00   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.91,4.83,-0.13,0.00,-0.00,-0.00); trace/3= 0.60                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 6.010359                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3031   r_free= 0.3725   ksol= 0.31   Bsol= 49.13   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.65,2.92,0.11,0.00,0.00,0.00); trace/3= 0.46                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.49 A                  |
| x-ray target function (ml) for work reflections: 6.010892                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.780272              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.204  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 206.850967            wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 103.479  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3031      final r-factor (work) = 0.2361          |
| start r-factor (free) = 0.3725      final r-factor (free) = 0.2877          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 29.5346 = 9.78 * 0.50 * 6.0058 + 1.00 * 0.1652                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 29.0331 = 9.78 * 0.50 * 5.9162 + 1.00 * 0.1019                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2361      final r-factor (work) = 0.2115          |
| start r-factor (free) = 0.2877      final r-factor (free) = 0.2804          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1223.8002 = 206.85 * 1.00 * 5.9162 + 1.00 * 0.0236                          |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1185.2181 = 206.85 * 1.00 * 5.7297 + 1.00 * 0.0296                          |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.826)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    122.38  19.67    None  None   None       |
|    all(noH): 2823   0      0.00    122.38  19.67    None  None   None       |
|    Sol.    : 438    0      4.53    119.36  46.84    None  None   None       |
|    Mac.    : 2385   0      0.00    122.38  14.68    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 -  12.238: 1377   |   5:    61.188 -  73.426:   84        |
|      1:    12.238 -  24.475:  772   |   6:    73.426 -  85.663:   40        |
|      2:    24.475 -  36.713:  242   |   7:    85.663 -  97.901:   36        |
|      3:    36.713 -  48.950:  141   |   8:    97.901 - 110.138:    9        |
|      4:    48.950 -  61.188:  113   |   9:   110.138 - 122.376:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2115 r_free = 0.2804             target_work(ml) = 5.721         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        1 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2113 r_free = 0.2807             target_work(ml) = 5.721         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2113   r_free= 0.2807   ksol= 0.31   Bsol= 49.13   scale= 1.028   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.65,2.92,0.11,0.00,0.00,0.00); trace/3= 0.46                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.720602                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2111   r_free= 0.2802   ksol= 0.32   Bsol= 62.55   scale= 1.021   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.23,1.77,0.10,0.00,0.00,0.00); trace/3= 0.21                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.33 A                  |
| x-ray target function (ml) for work reflections: 5.719235                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.498782              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.973  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.319830              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 105.305  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2111      final r-factor (work) = 0.1792          |
| start r-factor (free) = 0.2802      final r-factor (free) = 0.2422          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.1248 = 3.50 * 0.50 * 5.7294 + 1.00 * 0.1019                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.9496 = 3.50 * 0.50 * 5.6538 + 1.00 * 0.0589                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1792      final r-factor (work) = 0.1691          |
| start r-factor (free) = 0.2422      final r-factor (free) = 0.2164          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8516 = 0.32 * 1.00 * 5.6538 + 1.00 * 0.0433                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7870 = 0.32 * 1.00 * 5.5510 + 1.00 * 0.0117                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.826)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.39    114.45  17.32    None  None   None       |
|    all(noH): 2823   0      0.39    114.45  17.32    None  None   None       |
|    Sol.    : 438    0      4.53    101.33  42.36    None  None   None       |
|    Mac.    : 2385   0      0.39    114.45  12.72    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:     0.393 -  11.799: 1488   |   5:    57.423 -  68.829:   59        |
|      1:    11.799 -  23.205:  764   |   6:    68.829 -  80.235:   27        |
|      2:    23.205 -  34.611:  195   |   7:    80.235 -  91.641:   16        |
|      3:    34.611 -  46.017:  140   |   8:    91.641 - 103.047:   14        |
|      4:    46.017 -  57.423:  118   |   9:   103.047 - 114.454:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1691 r_free = 0.2164             target_work(ml) = 5.492         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1690 r_free = 0.2166             target_work(ml) = 5.492         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1690   r_free= 0.2166   ksol= 0.32   Bsol= 62.55   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.23,1.77,0.10,0.00,0.00,0.00); trace/3= 0.21                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.492400                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1691   r_free= 0.2163   ksol= 0.32   Bsol= 62.55   scale= 1.005   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.52,0.72,-0.34,0.00,-0.00,-0.00); trace/3= -0.38                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.21 A                  |
| x-ray target function (ml) for work reflections: 5.493394                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.662654              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 102.208  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.690330              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 123.334  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1691      final r-factor (work) = 0.1362          |
| start r-factor (free) = 0.2163      final r-factor (free) = 0.1809          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.2285 = 3.66 * 0.50 * 5.5532 + 1.00 * 0.0588                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 9.9545 = 3.66 * 0.50 * 5.3968 + 1.00 * 0.0712                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1362      final r-factor (work) = 0.1274          |
| start r-factor (free) = 0.1809      final r-factor (free) = 0.1749          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.7372 = 0.69 * 1.00 * 5.3968 + 1.00 * 0.0117                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.6498 = 0.69 * 1.00 * 5.2694 + 1.00 * 0.0122                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.826)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    112.39  17.12    None  None   None       |
|    all(noH): 2823   0      0.00    112.39  17.12    None  None   None       |
|    Sol.    : 438    0      4.66    105.75  44.12    None  None   None       |
|    Mac.    : 2385   0      0.00    112.39  12.16    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 -  11.239: 1512   |   5:    56.193 -  67.432:   67        |
|      1:    11.239 -  22.477:  763   |   6:    67.432 -  78.670:   44        |
|      2:    22.477 -  33.716:  166   |   7:    78.670 -  89.909:   20        |
|      3:    33.716 -  44.954:  120   |   8:    89.909 - 101.147:    7        |
|      4:    44.954 -  56.193:  115   |   9:   101.147 - 112.386:    9        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1274 r_free = 0.1749             target_work(ml) = 5.251         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1274 r_free = 0.1748             target_work(ml) = 5.251         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1274   r_free= 0.1748   ksol= 0.32   Bsol= 62.55   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.52,0.72,-0.34,0.00,-0.00,-0.00); trace/3= -0.38                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.250778                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1276   r_free= 0.1746   ksol= 0.33   Bsol= 59.95   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.65,0.11,-0.43,0.00,-0.00,-0.00); trace/3= -0.66                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.18 A                  |
| x-ray target function (ml) for work reflections: 5.251584                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.833077              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 130.037  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.361776              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 134.620  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1276      final r-factor (work) = 0.1235          |
| start r-factor (free) = 0.1746      final r-factor (free) = 0.1703          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.9019 = 1.83 * 0.50 * 5.2706 + 1.00 * 0.0712                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.8553 = 1.83 * 0.50 * 5.2391 + 1.00 * 0.0534                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1235      final r-factor (work) = 0.1222          |
| start r-factor (free) = 0.1703      final r-factor (free) = 0.1679          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9075 = 0.36 * 1.00 * 5.2391 + 1.00 * 0.0121                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8999 = 0.36 * 1.00 * 5.2212 + 1.00 * 0.0110                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.826)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.14  16.55    None  None   None       |
|    all(noH): 2823   0      0.00    109.14  16.55    None  None   None       |
|    Sol.    : 438    0      4.24    107.34  42.21    None  None   None       |
|    Mac.    : 2385   0      0.00    109.14  11.84    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 -  10.914: 1487   |   5:    54.570 -  65.484:   79        |
|      1:    10.914 -  21.828:  791   |   6:    65.484 -  76.398:   33        |
|      2:    21.828 -  32.742:  175   |   7:    76.398 -  87.311:   18        |
|      3:    32.742 -  43.656:  126   |   8:    87.311 -  98.225:    8        |
|      4:    43.656 -  54.570:   99   |   9:    98.225 - 109.139:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1222 r_free = 0.1679             target_work(ml) = 5.215         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1221 r_free = 0.1678             target_work(ml) = 5.215         |
| occupancies: max = 1.00  min = 0.01   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1221   r_free= 0.1678   ksol= 0.33   Bsol= 59.95   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.65,0.11,-0.43,0.00,-0.00,-0.00); trace/3= -0.66                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.214673                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0047 -  4.7057 0.99   1408  158 0.1010 0.1322      5.3962      5.5434|
|  2:  4.7057 -  3.7543 0.99   1363  150 0.0892 0.1063      5.4616      5.6299|
|  3:  3.7543 -  3.2854 0.99   1329  149 0.1126 0.1636      5.5251      5.8752|
|  4:  3.2854 -  2.9876 0.99   1331  142 0.1385 0.1768      5.5413      5.7286|
|  5:  2.9876 -  2.7749 0.99   1306  147 0.1478 0.1888      5.4173      5.5957|
|  6:  2.7749 -  2.6122 0.99   1311  147 0.1437 0.2181      5.3301      5.5278|
|  7:  2.6122 -  2.4820 0.98   1297  147 0.1374 0.1790       5.251      5.4531|
|  8:  2.4820 -  2.3744 0.98   1302  137 0.1316 0.1782      5.1693      5.3615|
|  9:  2.3744 -  2.2833 0.99   1294  146 0.1274 0.1875        5.09      5.3637|
| 10:  2.2833 -  2.2048 0.98   1287  142 0.1234 0.1849      5.0387      5.2732|
| 11:  2.2048 -  2.1361 0.97   1273  148 0.1246 0.1834      4.9659      5.2327|
| 12:  2.1361 -  2.0752 0.99   1275  141 0.1236 0.1697      4.9281      5.1715|
| 13:  2.0752 -  2.0207 0.93   1228  133 0.1204 0.1894      4.8338      5.1292|
| 14:  2.0207 -  1.9715 0.48    626   72 0.1148 0.1920      4.7261      5.0005|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0047 -  4.7057  1408   158  0.94   9.48   0.97     0.94       7276.76|
|  2:  4.7057 -  3.7543  1363   150  0.95   8.20   1.01     1.00       9257.95|
|  3:  3.7543 -  3.2854  1329   149  0.93  11.84   1.03     1.02      11153.39|
|  4:  3.2854 -  2.9876  1331   142  0.91  15.42   1.01     1.00      12057.55|
|  5:  2.9876 -  2.7749  1306   147  0.88  17.87   1.00     0.98      10035.94|
|  6:  2.7749 -  2.6122  1311   147  0.88  17.96   0.98     0.94       8526.34|
|  7:  2.6122 -  2.4820  1297   147  0.89  17.29   0.99     0.95       7306.95|
|  8:  2.4820 -  2.3744  1302   137  0.89  17.14   1.00     0.96       6601.92|
|  9:  2.3744 -  2.2833  1294   146  0.89  17.14   1.00     0.97       5689.36|
| 10:  2.2833 -  2.2048  1287   142  0.90  16.45   0.99     0.96       5118.73|
| 11:  2.2048 -  2.1361  1273   148  0.89  16.78   0.99     0.95       4416.05|
| 12:  2.1361 -  2.0752  1275   141  0.90  16.16   0.99     0.98       4205.48|
| 13:  2.0752 -  2.0207  1228   133  0.90  16.82   0.99     0.98       3609.17|
| 14:  2.0207 -  1.9715   626    72  0.90  16.16   0.97     0.93       2882.74|
|alpha:            min =        0.93 max =            1.02 mean =         0.97|
|beta:             min =     2882.74 max =        12057.55 mean =      7218.58|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.75 mean =        15.23|
|phase err.(test): min =        0.00 max =           89.70 mean =        14.73|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1221   r_free= 0.1678   ksol= 0.32   Bsol= 56.50   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.55,0.04,-0.30,0.00,-0.00,-0.00); trace/3= -0.60                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.214814                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 15.00 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1221   r_free= 0.1678   ksol= 0.32   Bsol= 56.50   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.55,0.04,-0.30,0.00,-0.00,-0.00); trace/3= -0.60                         |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.214814                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0047 -  4.7057 0.99   1408  158 0.1009 0.1325      5.3973      5.5436|
|  2:  4.7057 -  3.7543 0.99   1363  150 0.0889 0.1061      5.4599      5.6273|
|  3:  3.7543 -  3.2854 0.99   1329  149 0.1126 0.1632       5.524      5.8747|
|  4:  3.2854 -  2.9876 0.99   1331  142 0.1387 0.1769      5.5416      5.7287|
|  5:  2.9876 -  2.7749 0.99   1306  147 0.1479 0.1888      5.4176      5.5956|
|  6:  2.7749 -  2.6122 0.99   1311  147 0.1438 0.2176      5.3299       5.527|
|  7:  2.6122 -  2.4820 0.98   1297  147 0.1374 0.1792      5.2511      5.4529|
|  8:  2.4820 -  2.3744 0.98   1302  137 0.1315 0.1784      5.1699      5.3627|
|  9:  2.3744 -  2.2833 0.99   1294  146 0.1273 0.1876      5.0905      5.3649|
| 10:  2.2833 -  2.2048 0.98   1287  142 0.1234 0.1852      5.0393      5.2747|
| 11:  2.2048 -  2.1361 0.97   1273  148 0.1246 0.1833      4.9661      5.2327|
| 12:  2.1361 -  2.0752 0.99   1275  141 0.1235 0.1701      4.9285      5.1727|
| 13:  2.0752 -  2.0207 0.93   1228  133 0.1206 0.1892      4.8346      5.1289|
| 14:  2.0207 -  1.9715 0.48    626   72 0.1148 0.1921      4.7266           5|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.0047 -  4.7057  1408   158  0.94   9.48   0.97     0.95       7296.41|
|  2:  4.7057 -  3.7543  1363   150  0.95   8.20   1.02     1.00       9235.56|
|  3:  3.7543 -  3.2854  1329   149  0.93  11.79   1.03     1.02      11105.19|
|  4:  3.2854 -  2.9876  1331   142  0.91  15.42   1.01     1.00      12056.70|
|  5:  2.9876 -  2.7749  1306   147  0.88  17.85   1.00     0.99      10022.13|
|  6:  2.7749 -  2.6122  1311   147  0.88  17.95   0.99     0.94       8518.56|
|  7:  2.6122 -  2.4820  1297   147  0.89  17.29   0.99     0.95       7307.05|
|  8:  2.4820 -  2.3744  1302   137  0.89  17.16   1.00     0.97       6613.57|
|  9:  2.3744 -  2.2833  1294   146  0.89  17.17   1.00     0.97       5705.51|
| 10:  2.2833 -  2.2048  1287   142  0.90  16.46   0.99     0.96       5126.92|
| 11:  2.2048 -  2.1361  1273   148  0.89  16.79   1.00     0.95       4420.86|
| 12:  2.1361 -  2.0752  1275   141  0.90  16.17   0.99     0.98       4211.90|
| 13:  2.0752 -  2.0207  1228   133  0.90  16.82   0.99     0.99       3611.58|
| 14:  2.0207 -  1.9715   626    72  0.90  16.17   0.97     0.93       2881.15|
|alpha:            min =        0.93 max =            1.02 mean =         0.97|
|beta:             min =     2881.15 max =        12056.70 mean =      7216.70|
|figures of merit: min =        0.00 max =            1.00 mean =         0.90|
|phase err.(work): min =        0.00 max =           89.98 mean =        15.23|
|phase err.(test): min =        0.00 max =           89.83 mean =        14.73|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.826)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    109.14  16.55    None  None   None       |
|    all(noH): 2823   0      0.00    109.14  16.55    None  None   None       |
|    Sol.    : 438    0      4.24    107.34  42.21    None  None   None       |
|    Mac.    : 2385   0      0.00    109.14  11.84    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 -  10.917: 1487   |   5:    54.573 -  65.487:   79        |
|      1:    10.917 -  21.831:  791   |   6:    65.487 -  76.400:   33        |
|      2:    21.831 -  32.745:  175   |   7:    76.400 -  87.314:   18        |
|      3:    32.745 -  43.659:  126   |   8:    87.314 -  98.228:    8        |
|      4:    43.659 -  54.573:   99   |   9:    98.228 - 109.142:    7        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 354         
Filter by distance & map next to the model:
   mapped sites are within: 0.725 - 4.349
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 352 from: 354
   mapped sites are within: 0.725 - 4.349

peak=    6.231 closest distance to " O   HOH Z 120 " =    1.148
peak=    5.583 closest distance to " O   HOH Z 210 " =    1.403
peak=    5.360 closest distance to " CB  SER A  63 " =    1.169
peak=    5.243 closest distance to " NH2 ARG A  56 " =    2.399
peak=    5.107 closest distance to " CG  PRO A  54 " =    1.290
peak=    5.081 closest distance to " CG  PRO A 280 " =    0.816
peak=    4.965 closest distance to " CG  PRO A  90 " =    1.243
peak=    4.963 closest distance to " CB  GLN A 223 " =    1.394
peak=    4.926 closest distance to " O   HOH Z 134 " =    2.068
peak=    4.914 closest distance to " O   HOH Z 433 " =    1.783
peak=    4.901 closest distance to " CG  PRO A 213 " =    1.327
peak=    4.883 closest distance to " CA  TYR A  30 " =    0.958
peak=    4.857 closest distance to " O   HOH Z  15 " =    2.147
peak=    4.855 closest distance to " O   HOH Z 124 " =    1.517
peak=    4.820 closest distance to " C   PRO A 198 " =    1.536
peak=    4.759 closest distance to " O   HOH Z   7 " =    1.125
peak=    4.720 closest distance to " O   HOH Z  80 " =    2.002
peak=    4.710 closest distance to " O   HOH Z 402 " =    1.656
peak=    4.682 closest distance to " CG  PRO A 198 " =    1.249
peak=    4.662 closest distance to " O   HOH Z 247 " =    1.499
peak=    4.633 closest distance to " CB  ARG A 275 " =    0.838
peak=    4.581 closest distance to " O   HOH Z 357 " =    2.037
peak=    4.546 closest distance to " O   HOH Z 142 " =    1.479
peak=    4.539 closest distance to " CB  SER A 141 " =    1.066
peak=    4.524 closest distance to " O   HOH Z 209 " =    2.375
peak=    4.505 closest distance to " CG  ARG A  66 " =    1.048
peak=    4.496 closest distance to " O   HOH Z 132 " =    1.350
peak=    4.492 closest distance to " O   HOH Z 422 " =    0.827
peak=    4.451 closest distance to " CB  PRO A  54 " =    0.873
peak=    4.394 closest distance to " O   HOH Z 130 " =    2.643
peak=    4.346 closest distance to " O   HOH Z 406 " =    1.571
peak=    4.330 closest distance to " O   HOH Z 234 " =    3.835
peak=    4.328 closest distance to " O   HOH Z 163 " =    1.663
peak=    4.318 closest distance to " O   HOH Z 196 " =    1.512
peak=    4.303 closest distance to " O   HOH Z 102 " =    1.334
peak=    4.302 closest distance to " O   HOH Z 203 " =    1.790
peak=    4.301 closest distance to " O   HOH Z 389 " =    2.061
peak=    4.294 closest distance to " O   HOH Z 189 " =    1.985
peak=    4.293 closest distance to " O   HOH Z  20 " =    1.719
peak=    4.288 closest distance to " O   HOH Z 126 " =    1.640
peak=    4.243 closest distance to " CB  GLN A 183 " =    1.280
peak=    4.214 closest distance to " CB  ARG A 190 " =    1.754
peak=    4.203 closest distance to " CB  GLU A 128 " =    1.143
peak=    4.202 closest distance to " O   HOH Z  61 " =    1.587
peak=    4.177 closest distance to " O   HOH Z  43 " =    1.727
peak=    4.165 closest distance to " CB  ARG A  79 " =    1.360
peak=    4.160 closest distance to " O   HOH Z 236 " =    1.327
peak=    4.151 closest distance to " O   HOH Z  97 " =    1.893
peak=    4.115 closest distance to " NZ  LYS A 117 " =    3.073
peak=    4.082 closest distance to " O   HOH Z 339 " =    1.346
peak=    4.062 closest distance to " O   HOH Z 298 " =    1.902
peak=    4.061 closest distance to " CG1 ILE A  33 " =    1.283
peak=    4.051 closest distance to " CB  SER A  62 " =    0.824
peak=    4.041 closest distance to " O   HOH Z 403 " =    1.882
peak=    4.026 closest distance to " O   HOH Z 130 " =    1.136
peak=    4.011 closest distance to " O   HOH Z 133 " =    1.354
peak=    3.993 closest distance to " CG2BVAL A  41 " =    0.958
peak=    3.991 closest distance to " O   HOH Z 428 " =    1.139
peak=    3.990 closest distance to " O   HOH Z 154 " =    1.514
peak=    3.988 closest distance to " O   SER A  87 " =    2.225
peak=    3.986 closest distance to " CB  TRP A 179 " =    1.116
peak=    3.985 closest distance to " O   HOH Z  63 " =    2.170
peak=    3.975 closest distance to " O   HOH Z 245 " =    1.357
peak=    3.973 closest distance to " O   HOH Z  67 " =    1.905
peak=    3.972 closest distance to " O   HOH Z 272 " =    1.177
peak=    3.961 closest distance to " CE  LYS A 119 " =    1.119
peak=    3.959 closest distance to " O   HOH Z 414 " =    1.738
peak=    3.955 closest distance to " CB  SER A   3 " =    1.253
peak=    3.952 closest distance to " O   HOH Z  46 " =    1.411
peak=    3.943 closest distance to " O   HOH Z 193 " =    1.760
peak=    3.936 closest distance to " O   HOH Z 411 " =    3.237
peak=    3.927 closest distance to " CG2 VAL A 197 " =    1.224
peak=    3.926 closest distance to " O   HOH Z 361 " =    3.310
peak=    3.893 closest distance to " O   HOH Z 232 " =    2.391
peak=    3.868 closest distance to " O   HOH Z  44 " =    1.962
peak=    3.865 closest distance to " NE2 GLN A  11 " =    1.073
peak=    3.865 closest distance to " O   HOH Z 431 " =    1.239
peak=    3.859 closest distance to " O   HOH Z 214 " =    1.204
peak=    3.856 closest distance to " O   GLY A  23 " =    2.345
peak=    3.856 closest distance to " CB  LEU A 228 " =    1.153
peak=    3.850 closest distance to " CD  ARG A 269 " =    1.032
peak=    3.848 closest distance to " O   HOH Z 365 " =    1.441
peak=    3.845 closest distance to " CB  PRO A  54 " =    1.366
peak=    3.842 closest distance to " CB  ASN A 148 " =    1.350
peak=    3.831 closest distance to " O   HOH Z 141 " =    1.724
peak=    3.830 closest distance to " O   HOH Z 408 " =    1.853
peak=    3.823 closest distance to " N   ASN A  39 " =    1.326
peak=    3.822 closest distance to " O   HOH Z 128 " =    2.022
peak=    3.820 closest distance to " CD2 TRP A 179 " =    1.367
peak=    3.817 closest distance to " O   HOH Z 371 " =    3.303
peak=    3.812 closest distance to " O   HOH Z 437 " =    2.005
peak=    3.811 closest distance to " CG2 THR A 220 " =    0.835
peak=    3.807 closest distance to " CB  ARG A 269 " =    1.015
peak=    3.793 closest distance to " NH2BARG A 145 " =    2.038
peak=    3.777 closest distance to " O   HOH Z 271 " =    2.502
peak=    3.773 closest distance to " O   HOH Z  39 " =    1.798
peak=    3.768 closest distance to " OE1 GLN A  11 " =    1.931
peak=    3.763 closest distance to " O   HOH Z  11 " =    1.357
peak=    3.763 closest distance to " O   HOH Z 132 " =    2.468
peak=    3.753 closest distance to " CD  LYS A 166 " =    1.477
peak=    3.750 closest distance to " O   HOH Z 334 " =    1.617
peak=    3.749 closest distance to " CA  GLU A 152 " =    0.940
peak=    3.745 closest distance to " CB  VAL A 202 " =    1.463
peak=    3.735 closest distance to " CA  ASN A 176 " =    1.245
peak=    3.731 closest distance to " CB  GLN A  58 " =    0.932
peak=    3.715 closest distance to " CD  ARG A 159 " =    0.855
peak=    3.706 closest distance to " CD1 LEU A 222 " =    0.851
peak=    3.701 closest distance to " N   ILE A  33 " =    1.082
peak=    3.698 closest distance to " O   HOH Z 374 " =    2.567
peak=    3.698 closest distance to " O   HOH Z 423 " =    1.857
peak=    3.698 closest distance to " CB  PHE A  16 " =    1.221
peak=    3.697 closest distance to " C   ILE A 106 " =    1.809
peak=    3.695 closest distance to " CD  ARG A 195 " =    1.066
peak=    3.683 closest distance to " CA  ILE A 263 " =    1.002
peak=    3.677 closest distance to " O   HOH Z  59 " =    2.462
peak=    3.670 closest distance to " O   HOH Z  40 " =    1.858
peak=    3.666 closest distance to " O   HOH Z 345 " =    1.735
peak=    3.666 closest distance to " CB  TYR A 169 " =    0.802
peak=    3.665 closest distance to " CA  PRO A  90 " =    0.927
peak=    3.663 closest distance to " C   GLY A  80 " =    1.182
peak=    3.660 closest distance to " CG2 THR A 221 " =    1.183
peak=    3.660 closest distance to " ND2 ASN A 187 " =    1.617
peak=    3.659 closest distance to " O   HOH Z 380 " =    1.914
peak=    3.659 closest distance to " O   HOH Z 132 " =    1.990
peak=    3.657 closest distance to " CA  LEU A  83 " =    1.430
peak=    3.656 closest distance to " O   HOH Z 316 " =    2.779
peak=    3.653 closest distance to " O   HOH Z  78 " =    1.644
peak=    3.650 closest distance to " CB  ALA A  71 " =    1.281
peak=    3.645 closest distance to " O   HOH Z 394 " =    1.591
peak=    3.642 closest distance to " O   HOH Z 344 " =    2.878
peak=    3.639 closest distance to " CA  ALA A  51 " =    0.948
peak=    3.634 closest distance to " CB  GLU A 152 " =    1.090
peak=    3.633 closest distance to " CG AARG A 275 " =    0.963
peak=    3.633 closest distance to " CB  PHE A 283 " =    0.856
peak=    3.631 closest distance to " O   HOH Z  78 " =    1.946
peak=    3.631 closest distance to " O   HOH Z 417 " =    3.059
peak=    3.628 closest distance to " O   HOH Z 435 " =    1.834
peak=    3.628 closest distance to " O   HOH Z 426 " =    1.362
peak=    3.611 closest distance to " CG AARG A 275 " =    1.072
peak=    3.610 closest distance to " O   HOH Z 195 " =    1.224
peak=    3.603 closest distance to " O   HOH Z 272 " =    1.888
peak=    3.597 closest distance to " O   HOH Z 126 " =    2.065
peak=    3.588 closest distance to " O   HOH Z 128 " =    2.229
peak=    3.583 closest distance to " O   HOH Z 377 " =    1.289
peak=    3.579 closest distance to " OD2 ASP A 286 " =    2.800
peak=    3.578 closest distance to " OE1 GLU A   2 " =    1.792
peak=    3.577 closest distance to " O   HOH Z 289 " =    1.637
peak=    3.574 closest distance to " O   HOH Z 147 " =    1.806
peak=    3.571 closest distance to " CG2 VAL A  78 " =    0.911
peak=    3.564 closest distance to " O   HOH Z 250 " =    1.798
peak=    3.559 closest distance to " O   HOH Z 345 " =    2.677
peak=    3.559 closest distance to " O   HOH Z 130 " =    2.462
peak=    3.555 closest distance to " O   HOH Z 425 " =    1.433
peak=    3.554 closest distance to " O   HOH Z 263 " =    2.229
peak=    3.543 closest distance to " O   HOH Z 279 " =    1.999
peak=    3.542 closest distance to " O   HOH Z 369 " =    2.446
peak=    3.539 closest distance to " O   HOH Z 336 " =    1.636
peak=    3.538 closest distance to " O   HOH Z 150 " =    1.687
peak=    3.534 closest distance to " O  BHOH Z  74 " =    1.408
peak=    3.534 closest distance to " CH2 TRP A 274 " =    1.944
peak=    3.529 closest distance to " O   HOH Z 358 " =    2.018
peak=    3.529 closest distance to " CA  ARG A  66 " =    1.207
peak=    3.527 closest distance to " O   HOH Z 227 " =    1.808
peak=    3.523 closest distance to " OG  SER A  62 " =    2.959
peak=    3.521 closest distance to " CD2 HIS A  81 " =    1.126
peak=    3.517 closest distance to " O   HOH Z 146 " =    1.345
peak=    3.516 closest distance to " CG  GLN A  11 " =    1.251
peak=    3.516 closest distance to " CA  ASP A 191 " =    1.114
peak=    3.515 closest distance to " CB  GLU A 277 " =    3.658
peak=    3.513 closest distance to " NH2 ARG A 156 " =    1.154
peak=    3.511 closest distance to " O   HOH Z 118 " =    1.243
peak=    3.503 closest distance to " O   HOH Z 402 " =    2.726
peak=    3.503 closest distance to " O   HOH Z  47 " =    1.313
peak=    3.501 closest distance to " CA  GLN A  88 " =    1.188
peak=    3.500 closest distance to " CG2 ILE A  20 " =    1.370
peak=    3.494 closest distance to " O   HOH Z 265 " =    2.102
peak=    3.494 closest distance to " CA  VAL A  41 " =    0.878
peak=    3.489 closest distance to " O   HOH Z  30 " =    1.541
peak=    3.485 closest distance to " O   HOH Z 386 " =    2.280
peak=    3.478 closest distance to " CE1 HIS A 108 " =    1.138
peak=    3.478 closest distance to " O   HOH Z 124 " =    3.165
peak=    3.475 closest distance to " O   HOH Z 423 " =    3.204
peak=    3.471 closest distance to " O   HOH Z 261 " =    1.770
peak=    3.470 closest distance to " CA  ALA A 160 " =    0.913
peak=    3.467 closest distance to " O   HOH Z 313 " =    2.081
peak=    3.467 closest distance to " O   ASP A 124 " =    1.721
peak=    3.466 closest distance to " CA  VAL A 125 " =    1.165
peak=    3.458 closest distance to " CB  MET A  40 " =    0.725
peak=    3.455 closest distance to " CD2 LEU A 297 " =    0.870
peak=    3.450 closest distance to " CB  ARG A 139 " =    0.858
peak=    3.447 closest distance to " CA  ASP A 191 " =    0.884
peak=    3.447 closest distance to " CA  ARG A 195 " =    1.041
peak=    3.445 closest distance to " O   HOH Z 166 " =    1.665
peak=    3.443 closest distance to " O   HOH Z 155 " =    3.210
peak=    3.436 closest distance to " O   HOH Z 250 " =    1.416
peak=    3.436 closest distance to " O   HOH Z  66 " =    2.116
peak=    3.435 closest distance to " O   HOH Z  21 " =    1.875
peak=    3.432 closest distance to " O   THR A 251 " =    1.261
peak=    3.429 closest distance to " CD1 LEU A 300 " =    1.315
peak=    3.428 closest distance to " CB  VAL A 265 " =    1.241
peak=    3.419 closest distance to " NH1 ARG A 269 " =    0.791
peak=    3.418 closest distance to " O   HOH Z 438 " =    2.419
peak=    3.417 closest distance to " O   HOH Z  49 " =    1.195
peak=    3.416 closest distance to " CD  GLN A 194 " =    1.632
peak=    3.415 closest distance to " O   ASN A  74 " =    1.572
peak=    3.413 closest distance to " CB  PRO A 198 " =    0.970
peak=    3.410 closest distance to " O   HOH Z 156 " =    2.576
peak=    3.407 closest distance to " O   HOH Z 173 " =    2.178
peak=    3.406 closest distance to " CB  THR A  52 " =    1.043
peak=    3.401 closest distance to " CB  ARG A  79 " =    0.853
peak=    3.398 closest distance to " OH  TYR A 116 " =    1.257
peak=    3.395 closest distance to " CB  ASN A 285 " =    0.922
peak=    3.391 closest distance to " N   SER A 164 " =    0.989
peak=    3.391 closest distance to " CA  ARG A  36 " =    1.001
peak=    3.391 closest distance to " CB  MET A 105 " =    1.163
peak=    3.389 closest distance to " O   HOH Z  88 " =    3.509
peak=    3.387 closest distance to " O   HOH Z 208 " =    1.605
peak=    3.385 closest distance to " OG1 THR A 294 " =    2.355
peak=    3.383 closest distance to " O   ALA A 165 " =    1.251
peak=    3.383 closest distance to " CB  TRP A 266 " =    1.070
peak=    3.377 closest distance to " NE1 TRP A 274 " =    0.895
peak=    3.371 closest distance to " O   HOH Z 136 " =    1.218
peak=    3.368 closest distance to " O   HOH Z 421 " =    1.886
peak=    3.364 closest distance to " NZ  LYS A 119 " =    1.595
peak=    3.363 closest distance to " CA  ARG A 195 " =    1.278
peak=    3.358 closest distance to " CG  GLN A  77 " =    0.780
peak=    3.358 closest distance to " CG2 THR A  42 " =    0.892
peak=    3.355 closest distance to " N   TYR A 116 " =    1.573
peak=    3.347 closest distance to " O   GLY A 211 " =    1.265
peak=    3.346 closest distance to " OG BSER A 210 " =    1.180
peak=    3.344 closest distance to " CB  GLN A 194 " =    0.941
peak=    3.343 closest distance to " CG2 VAL A 257 " =    0.802
peak=    3.338 closest distance to " O   HOH Z 123 " =    2.082
peak=    3.335 closest distance to " CB  SER A 273 " =    0.853
peak=    3.335 closest distance to " O   GLY A  91 " =    1.213
peak=    3.319 closest distance to " O   HOH Z 409 " =    3.651
peak=    3.318 closest distance to " CB  ALA A 248 " =    1.329
peak=    3.315 closest distance to " O   TRP A 274 " =    1.822
peak=    3.315 closest distance to " CD  PRO A  54 " =    1.174
peak=    3.314 closest distance to " CD  ARG A  36 " =    1.037
peak=    3.314 closest distance to " CG2 ILE A 106 " =    1.097
peak=    3.311 closest distance to " O   HOH Z 145 " =    2.009
peak=    3.306 closest distance to " CA  LYS A 166 " =    1.401
peak=    3.305 closest distance to " O   HOH Z  48 " =    1.883
peak=    3.304 closest distance to " O   HOH Z 427 " =    3.332
peak=    3.299 closest distance to " O   SER A  26 " =    1.686
peak=    3.297 closest distance to " OD1 ASN A  69 " =    2.430
peak=    3.297 closest distance to " O   HOH Z 299 " =    1.640
peak=    3.295 closest distance to " CZ  PHE A  38 " =    1.335
peak=    3.295 closest distance to " CB  GLN A  89 " =    1.285
peak=    3.294 closest distance to " CD  LYS A 119 " =    1.690
peak=    3.294 closest distance to " O   HOH Z 280 " =    2.365
peak=    3.293 closest distance to " CE1 TYR A 186 " =    1.243
peak=    3.293 closest distance to " CB  ALA A 291 " =    1.113
peak=    3.288 closest distance to " O   HOH Z 255 " =    1.754
peak=    3.288 closest distance to " O   HOH Z 368 " =    1.953
peak=    3.287 closest distance to " O   HOH Z 225 " =    1.941
peak=    3.287 closest distance to " O   HOH Z 282 " =    2.173
peak=    3.283 closest distance to " ND2 ASN A 209 " =    3.677
peak=    3.281 closest distance to " O   HOH Z 420 " =    1.796
peak=    3.279 closest distance to " O   HOH Z  90 " =    3.544
peak=    3.277 closest distance to " O   HOH Z   1 " =    3.133
peak=    3.276 closest distance to " O   HOH Z 281 " =    4.349
peak=    3.275 closest distance to " O   HOH Z  22 " =    2.750
peak=    3.275 closest distance to " O   HOH Z 427 " =    3.286
peak=    3.272 closest distance to " O   HOH Z 418 " =    1.623
peak=    3.272 closest distance to " CB  LEU A 222 " =    1.751
peak=    3.271 closest distance to " O   HOH Z 352 " =    1.225
peak=    3.268 closest distance to " O   HOH Z 257 " =    2.344
peak=    3.265 closest distance to " CA  ALA A  21 " =    1.286
peak=    3.262 closest distance to " NH2AARG A 145 " =    2.206
peak=    3.262 closest distance to " CA  SER A  12 " =    1.549
peak=    3.261 closest distance to " CG1 ILE A 120 " =    1.068
peak=    3.260 closest distance to " N   TRP A 150 " =    1.127
peak=    3.258 closest distance to " O   HOH Z 301 " =    1.550
peak=    3.257 closest distance to " CB  ASP A 140 " =    0.781
peak=    3.257 closest distance to " O   HOH Z 365 " =    2.564
peak=    3.253 closest distance to " OD1 ASN A  60 " =    1.094
peak=    3.251 closest distance to " CG  PRO A 243 " =    1.228
peak=    3.251 closest distance to " O   HOH Z 281 " =    2.591
peak=    3.249 closest distance to " CB  TYR A 247 " =    1.014
peak=    3.246 closest distance to " CB  ASN A  39 " =    0.897
peak=    3.244 closest distance to " CG1 VAL A 153 " =    1.141
peak=    3.244 closest distance to " CA  THR A 221 " =    1.563
peak=    3.241 closest distance to " CB  THR A 157 " =    1.150
peak=    3.239 closest distance to " CB  GLN A  73 " =    1.115
peak=    3.236 closest distance to " O   HOH Z 146 " =    1.491
peak=    3.233 closest distance to " O   ALA A 242 " =    1.110
peak=    3.232 closest distance to " CD BLYS A 290 " =    1.123
peak=    3.230 closest distance to " O   ILE A  33 " =    1.325
peak=    3.229 closest distance to " O   HOH Z  85 " =    2.070
peak=    3.227 closest distance to " O   HOH Z 291 " =    1.460
peak=    3.221 closest distance to " CA  GLY A 196 " =    1.084
peak=    3.220 closest distance to " CZ3 TRP A  85 " =    1.024
peak=    3.219 closest distance to " CB  ALA A 100 " =    1.273
peak=    3.216 closest distance to " CG AARG A 190 " =    1.422
peak=    3.214 closest distance to " CB  PHE A 218 " =    1.928
peak=    3.212 closest distance to " CB  MET A  47 " =    1.009
peak=    3.208 closest distance to " CA  ALA A 100 " =    1.186
peak=    3.206 closest distance to " O   HOH Z 185 " =    1.610
peak=    3.206 closest distance to " O   HOH Z 299 " =    2.193
peak=    3.196 closest distance to " CA  ALA A 158 " =    1.204
peak=    3.196 closest distance to " CD2 PHE A 225 " =    0.966
peak=    3.195 closest distance to " O   HOH Z 303 " =    2.135
peak=    3.194 closest distance to " CA  ASP A 162 " =    1.200
peak=    3.192 closest distance to " CB  ALA A  51 " =    0.836
peak=    3.189 closest distance to " O   HOH Z 162 " =    2.057
peak=    3.188 closest distance to " CB  PRO A 243 " =    1.228
peak=    3.186 closest distance to " O   HOH Z 287 " =    1.731
peak=    3.185 closest distance to " O   HOH Z 109 " =    2.183
peak=    3.184 closest distance to " CG  GLN A  58 " =    2.288
peak=    3.181 closest distance to " CB  GLU A 175 " =    1.308
peak=    3.178 closest distance to " O   HOH Z 355 " =    1.824
peak=    3.176 closest distance to " O   HOH Z 261 " =    1.754
peak=    3.175 closest distance to " O   HOH Z  35 " =    1.986
peak=    3.173 closest distance to " CB  THR A  31 " =    1.668
peak=    3.171 closest distance to " O   HOH Z 353 " =    2.581
peak=    3.167 closest distance to " CD2 LEU A 255 " =    1.246
peak=    3.163 closest distance to " O   HOH Z 383 " =    2.024
peak=    3.163 closest distance to " CB  GLU A 277 " =    1.036
peak=    3.154 closest distance to " O   HOH Z 358 " =    1.362
peak=    3.152 closest distance to " CB  VAL A 296 " =    1.429
peak=    3.149 closest distance to " CB  ASN A 187 " =    1.222
peak=    3.148 closest distance to " O   HOH Z   6 " =    1.175
peak=    3.146 closest distance to " O   HOH Z 197 " =    1.948
peak=    3.142 closest distance to " OH  TYR A  30 " =    1.274
peak=    3.133 closest distance to " OG  SER A  97 " =    3.600
peak=    3.133 closest distance to " O   HOH Z 272 " =    2.289
peak=    3.132 closest distance to " CG1BVAL A  72 " =    1.685
peak=    3.130 closest distance to " O   HOH Z 284 " =    2.938
peak=    3.123 closest distance to " CB  ALA A 256 " =    1.079
peak=    3.118 closest distance to " CB  ILE A 199 " =    0.915
peak=    3.113 closest distance to " O   HOH Z  95 " =    1.522
peak=    3.107 closest distance to " O   HOH Z  94 " =    1.757
peak=    3.104 closest distance to " CZ3 TRP A 266 " =    1.025
peak=    3.102 closest distance to " CB  GLN A 278 " =    0.847
peak=    3.099 closest distance to " OG BSER A 258 " =    2.936
peak=    3.088 closest distance to " O   HOH Z 327 " =    1.726
peak=    3.086 closest distance to " CA  CYS A 201 " =    1.966
peak=    3.081 closest distance to " O   HOH Z  38 " =    1.351
peak=    3.078 closest distance to " OD2 ASP A 298 " =    4.049
peak=    3.069 closest distance to " ND1 HIS A  81 " =    1.555
peak=    3.056 closest distance to " CZ3 TRP A 274 " =    2.434
peak=    3.055 closest distance to " OD2 ASP A 162 " =    1.205
peak=    3.051 closest distance to " CB  TRP A 179 " =    1.771
peak=    3.049 closest distance to " O   HOH Z 159 " =    1.075
peak=    3.046 closest distance to " O   HOH Z  40 " =    2.134
peak=    3.045 closest distance to " CA  THR A  82 " =    1.501
peak=    3.045 closest distance to " CG2 ILE A 120 " =    1.179
peak=    3.040 closest distance to " CA  ASP A 124 " =    0.763
peak=    3.037 closest distance to " CB  GLU A 152 " =    1.648
peak=    3.003 closest distance to " CA  GLN A  11 " =    1.055

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 231         
Filter by distance & map next to the model:
   mapped sites are within: 0.629 - 5.930
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 228 from: 231
   mapped sites are within: 0.792 - 5.930

peak=   -4.476 closest distance to " C   HIS A 108 " =    1.072
peak=   -4.420 closest distance to " OXT GLY A 302 " =    2.688
peak=   -4.320 closest distance to " O   HOH Z 266 " =    4.668
peak=   -4.301 closest distance to " O   PRO A 163 " =    2.040
peak=   -4.205 closest distance to " O   HOH Z 377 " =    0.910
peak=   -4.152 closest distance to " CB  LEU A 167 " =    2.165
peak=   -4.147 closest distance to " CB  PHE A 208 " =    2.352
peak=   -4.140 closest distance to " O   HOH Z 155 " =    1.573
peak=   -4.060 closest distance to " O   HOH Z 290 " =    0.884
peak=   -4.059 closest distance to " O   HOH Z 196 " =    1.598
peak=   -4.023 closest distance to " O   PRO A 198 " =    1.323
peak=   -4.021 closest distance to " SG  CYS A 254 " =    3.366
peak=   -4.005 closest distance to " C   THR A 279 " =    1.229
peak=   -3.993 closest distance to " OG  SER A  97 " =    2.181
peak=   -3.992 closest distance to " O   VAL A  67 " =    2.927
peak=   -3.972 closest distance to " O   HOH Z 165 " =    1.990
peak=   -3.934 closest distance to " CE2 TYR A  30 " =    2.721
peak=   -3.932 closest distance to " CD  ARG A 156 " =    1.993
peak=   -3.909 closest distance to " CD1 PHE A  59 " =    1.971
peak=   -3.882 closest distance to " CD1 LEU A 101 " =    2.525
peak=   -3.874 closest distance to " O   HOH Z 210 " =    0.892
peak=   -3.864 closest distance to " CG  PRO A 243 " =    1.632
peak=   -3.805 closest distance to " C   ASN A 285 " =    2.271
peak=   -3.776 closest distance to " O   HOH Z 234 " =    4.234
peak=   -3.772 closest distance to " O   HOH Z  15 " =    1.583
peak=   -3.766 closest distance to " CG2BVAL A  41 " =    2.810
peak=   -3.762 closest distance to " O   HOH Z 221 " =    1.191
peak=   -3.741 closest distance to " O   HOH Z   7 " =    0.981
peak=   -3.723 closest distance to " OG  SER A  32 " =    0.998
peak=   -3.719 closest distance to " CG  GLU A  53 " =    1.291
peak=   -3.708 closest distance to " CD  GLN A  58 " =    1.287
peak=   -3.702 closest distance to " CA  SER A 276 " =    1.419
peak=   -3.690 closest distance to " ND2 ASN A  45 " =    1.088
peak=   -3.690 closest distance to " O   HOH Z 407 " =    3.620
peak=   -3.685 closest distance to " OD2 ASP A 171 " =    1.730
peak=   -3.683 closest distance to " O   HOH Z 392 " =    1.202
peak=   -3.682 closest distance to " O   ALA A   1 " =    2.217
peak=   -3.657 closest distance to " C   SER A 206 " =    1.569
peak=   -3.652 closest distance to " OG ASER A 134 " =    1.185
peak=   -3.649 closest distance to " CB  ASP A 162 " =    2.512
peak=   -3.644 closest distance to " N   ALA A 226 " =    1.887
peak=   -3.642 closest distance to " CA  GLY A  98 " =    2.187
peak=   -3.641 closest distance to " O   HOH Z 120 " =    0.926
peak=   -3.641 closest distance to " O   ALA A  34 " =    2.331
peak=   -3.638 closest distance to " OG BSER A 210 " =    2.284
peak=   -3.621 closest distance to " CD2 LEU A 237 " =    2.596
peak=   -3.616 closest distance to " CG2 THR A 221 " =    2.386
peak=   -3.615 closest distance to " CA  VAL A 197 " =    0.985
peak=   -3.609 closest distance to " NH2 ARG A  66 " =    1.485
peak=   -3.609 closest distance to " CB  ALA A 131 " =    2.357
peak=   -3.601 closest distance to " O   HOH Z 422 " =    1.604
peak=   -3.592 closest distance to " CD  GLN A 223 " =    0.973
peak=   -3.591 closest distance to " NE2 GLN A 223 " =    1.248
peak=   -3.574 closest distance to " O   HOH Z 120 " =    1.355
peak=   -3.570 closest distance to " O   HOH Z 137 " =    1.184
peak=   -3.554 closest distance to " CD  GLN A 223 " =    1.611
peak=   -3.539 closest distance to " O   HOH Z 388 " =    2.041
peak=   -3.539 closest distance to " O   PHE A 218 " =    1.402
peak=   -3.538 closest distance to " CB  ALA A 161 " =    2.559
peak=   -3.533 closest distance to " O   GLY A 196 " =    0.896
peak=   -3.528 closest distance to " O   VAL A 174 " =    1.979
peak=   -3.522 closest distance to " O   HOH Z 313 " =    1.764
peak=   -3.514 closest distance to " O   HOH Z 196 " =    2.037
peak=   -3.509 closest distance to " O   HOH Z  10 " =    1.504
peak=   -3.509 closest distance to " CD  GLN A  88 " =    0.869
peak=   -3.509 closest distance to " N   SER A 134 " =    1.275
peak=   -3.507 closest distance to " O   HOH Z  71 " =    1.764
peak=   -3.505 closest distance to " O  BHOH Z 338 " =    1.438
peak=   -3.502 closest distance to " OD1 ASP A 191 " =    1.668
peak=   -3.498 closest distance to " O   HOH Z 422 " =    1.243
peak=   -3.489 closest distance to " OD2 ASP A 171 " =    2.370
peak=   -3.489 closest distance to " CD1 LEU A  25 " =    2.443
peak=   -3.487 closest distance to " CD1 TRP A 179 " =    1.086
peak=   -3.481 closest distance to " O   HOH Z 150 " =    1.969
peak=   -3.479 closest distance to " CD1 TYR A 247 " =    2.323
peak=   -3.475 closest distance to " CA  ASP A 298 " =    1.096
peak=   -3.462 closest distance to " ND2 ASN A 187 " =    1.668
peak=   -3.455 closest distance to " CA  GLY A 203 " =    2.311
peak=   -3.450 closest distance to " O   HOH Z   6 " =    1.479
peak=   -3.445 closest distance to " O   ALA A 256 " =    1.535
peak=   -3.442 closest distance to " CD  ARG A 195 " =    5.045
peak=   -3.440 closest distance to " O   TRP A  92 " =    1.972
peak=   -3.437 closest distance to " O   HOH Z 196 " =    2.087
peak=   -3.436 closest distance to " ND2 ASN A  69 " =    1.461
peak=   -3.433 closest distance to " O   HOH Z  38 " =    1.557
peak=   -3.431 closest distance to " O   ASN A 187 " =    1.539
peak=   -3.430 closest distance to " O   HOH Z 351 " =    1.344
peak=   -3.429 closest distance to " O   HOH Z 426 " =    1.687
peak=   -3.424 closest distance to " CG  ASP A 231 " =    0.792
peak=   -3.423 closest distance to " ND2 ASN A  39 " =    1.214
peak=   -3.418 closest distance to " CE  MET A 105 " =    2.292
peak=   -3.412 closest distance to " CG  MET A 105 " =    0.859
peak=   -3.407 closest distance to " O   ALA A 161 " =    1.688
peak=   -3.406 closest distance to " O   HOH Z 377 " =    2.315
peak=   -3.397 closest distance to " O   HOH Z 418 " =    1.306
peak=   -3.395 closest distance to " N   ALA A 248 " =    1.685
peak=   -3.391 closest distance to " CZ  TYR A 169 " =    1.924
peak=   -3.389 closest distance to " O   ALA A  10 " =    1.781
peak=   -3.384 closest distance to " O   HOH Z 197 " =    1.938
peak=   -3.381 closest distance to " O   HOH Z 136 " =    1.635
peak=   -3.381 closest distance to " CD2 LEU A 300 " =    2.805
peak=   -3.380 closest distance to " NH2 ARG A  79 " =    2.030
peak=   -3.379 closest distance to " O   HOH Z 126 " =    2.003
peak=   -3.374 closest distance to " O   TYR A  15 " =    1.662
peak=   -3.371 closest distance to " ND2 ASN A  45 " =    1.531
peak=   -3.368 closest distance to " O   HOH Z 151 " =    1.423
peak=   -3.364 closest distance to " O   HOH Z  52 " =    1.941
peak=   -3.362 closest distance to " O   HOH Z  37 " =    1.527
peak=   -3.358 closest distance to " O   HOH Z  78 " =    1.770
peak=   -3.355 closest distance to " CG1 VAL A 112 " =    2.657
peak=   -3.354 closest distance to " CD  PRO A 198 " =    1.102
peak=   -3.353 closest distance to " N   ALA A  43 " =    2.739
peak=   -3.353 closest distance to " CB  ALA A   8 " =    1.576
peak=   -3.353 closest distance to " O   HOH Z 423 " =    2.298
peak=   -3.348 closest distance to " CA  GLY A 241 " =    2.186
peak=   -3.339 closest distance to " O   HOH Z 185 " =    2.284
peak=   -3.332 closest distance to " CG2 ILE A  49 " =    2.566
peak=   -3.328 closest distance to " CD  GLU A 236 " =    1.083
peak=   -3.324 closest distance to " O   HOH Z  11 " =    1.527
peak=   -3.324 closest distance to " O   HOH Z 139 " =    3.185
peak=   -3.317 closest distance to " O   HOH Z  90 " =    2.200
peak=   -3.314 closest distance to " O   HOH Z 198 " =    1.997
peak=   -3.313 closest distance to " O   HOH Z 313 " =    1.241
peak=   -3.310 closest distance to " O   HOH Z 427 " =    1.542
peak=   -3.306 closest distance to " O   SER A 146 " =    0.988
peak=   -3.299 closest distance to " O   HOH Z 396 " =    1.779
peak=   -3.298 closest distance to " CG  GLN A  58 " =    1.245
peak=   -3.297 closest distance to " CB  ALA A  43 " =    2.472
peak=   -3.295 closest distance to " OXT GLY A 302 " =    3.434
peak=   -3.294 closest distance to " O   SER A   3 " =    1.115
peak=   -3.291 closest distance to " CD  GLN A  58 " =    1.016
peak=   -3.288 closest distance to " CD2 PHE A  59 " =    2.349
peak=   -3.285 closest distance to " O   HOH Z 111 " =    3.574
peak=   -3.282 closest distance to " CG2 VAL A 189 " =    2.223
peak=   -3.281 closest distance to " CH2 TRP A 179 " =    1.226
peak=   -3.278 closest distance to " O   SER A  26 " =    1.399
peak=   -3.277 closest distance to " O   HOH Z 150 " =    1.703
peak=   -3.276 closest distance to " CG  GLN A  11 " =    1.262
peak=   -3.275 closest distance to " CB  ALA A 291 " =    2.450
peak=   -3.269 closest distance to " CD1 PHE A 130 " =    2.354
peak=   -3.263 closest distance to " O   HOH Z 120 " =    1.075
peak=   -3.262 closest distance to " N   THR A 220 " =    2.211
peak=   -3.259 closest distance to " ND2BASN A 224 " =    1.999
peak=   -3.258 closest distance to " O   HOH Z 140 " =    0.934
peak=   -3.257 closest distance to " O   HOH Z  19 " =    2.271
peak=   -3.257 closest distance to " CD  LYS A 289 " =    2.380
peak=   -3.251 closest distance to " N   GLN A  58 " =    1.670
peak=   -3.251 closest distance to " CG2AVAL A  41 " =    2.891
peak=   -3.248 closest distance to " O   HOH Z 397 " =    1.212
peak=   -3.245 closest distance to " OD1 ASP A 298 " =    1.928
peak=   -3.245 closest distance to " O   HOH Z 250 " =    1.422
peak=   -3.245 closest distance to " O   HOH Z 191 " =    5.930
peak=   -3.243 closest distance to " CB  ALA A 100 " =    1.815
peak=   -3.242 closest distance to " N   LEU A 281 " =    1.914
peak=   -3.241 closest distance to " O   MET A  47 " =    2.465
peak=   -3.241 closest distance to " O   HOH Z 222 " =    1.230
peak=   -3.238 closest distance to " O   HOH Z 428 " =    1.087
peak=   -3.233 closest distance to " OG BSER A 134 " =    1.337
peak=   -3.232 closest distance to " CB  ALA A  10 " =    2.068
peak=   -3.231 closest distance to " NH1 ARG A  66 " =    3.099
peak=   -3.228 closest distance to " O   HOH Z 114 " =    3.560
peak=   -3.225 closest distance to " CH2 TRP A 150 " =    1.102
peak=   -3.224 closest distance to " CB  ALA A 291 " =    2.230
peak=   -3.220 closest distance to " C   ALA A 158 " =    1.240
peak=   -3.220 closest distance to " ND2 ASN A  60 " =    1.506
peak=   -3.219 closest distance to " CA  GLY A 133 " =    2.092
peak=   -3.218 closest distance to " O   GLN A  11 " =    1.173
peak=   -3.215 closest distance to " O   HOH Z 171 " =    2.269
peak=   -3.210 closest distance to " CG  ARG A 219 " =    2.339
peak=   -3.210 closest distance to " O   HOH Z 380 " =    4.307
peak=   -3.205 closest distance to " OG BSER A 134 " =    1.823
peak=   -3.203 closest distance to " OD1 ASN A  39 " =    2.279
peak=   -3.202 closest distance to " O   ALA A 160 " =    1.396
peak=   -3.202 closest distance to " O   HOH Z  39 " =    1.752
peak=   -3.201 closest distance to " C   LEU A 143 " =    1.122
peak=   -3.200 closest distance to " O   HOH Z  37 " =    2.615
peak=   -3.199 closest distance to " O   HOH Z 198 " =    1.385
peak=   -3.198 closest distance to " OE2 GLU A   2 " =    1.642
peak=   -3.197 closest distance to " O   HOH Z 403 " =    1.051
peak=   -3.196 closest distance to " CZ  PHE A 218 " =    1.321
peak=   -3.195 closest distance to " OH  TYR A 169 " =    0.909
peak=   -3.192 closest distance to " CE  MET A  93 " =    1.169
peak=   -3.189 closest distance to " NE2 GLN A  88 " =    1.776
peak=   -3.185 closest distance to " CG2 THR A   4 " =    1.790
peak=   -3.181 closest distance to " ND2 ASN A  60 " =    1.427
peak=   -3.180 closest distance to " CA  ASN A 127 " =    1.028
peak=   -3.179 closest distance to " CE3 TRP A 150 " =    2.140
peak=   -3.176 closest distance to " OD1 ASN A 148 " =    1.576
peak=   -3.175 closest distance to " O   SER A 210 " =    1.931
peak=   -3.175 closest distance to " O   HOH Z 407 " =    1.164
peak=   -3.174 closest distance to " CG  PRO A 198 " =    2.383
peak=   -3.165 closest distance to " CE1 TYR A 169 " =    2.127
peak=   -3.165 closest distance to " O   HOH Z 417 " =    2.763
peak=   -3.159 closest distance to " CB  ALA A 248 " =    2.132
peak=   -3.159 closest distance to " O   HOH Z 374 " =    1.848
peak=   -3.158 closest distance to " O   ALA A   1 " =    2.345
peak=   -3.158 closest distance to " O   HOH Z 318 " =    1.612
peak=   -3.152 closest distance to " NZ  LYS A 117 " =    1.794
peak=   -3.151 closest distance to " O   HOH Z 145 " =    2.033
peak=   -3.151 closest distance to " O   HOH Z  17 " =    1.072
peak=   -3.143 closest distance to " NH2 ARG A  66 " =    1.435
peak=   -3.142 closest distance to " CE  MET A 105 " =    1.921
peak=   -3.137 closest distance to " O   HOH Z  35 " =    2.298
peak=   -3.132 closest distance to " O   ASP A 107 " =    1.418
peak=   -3.132 closest distance to " CD2 HIS A 115 " =    1.004
peak=   -3.130 closest distance to " NH2BARG A 145 " =    2.182
peak=   -3.130 closest distance to " O   HOH Z 424 " =    3.121
peak=   -3.118 closest distance to " CB  PRO A 213 " =    1.414
peak=   -3.114 closest distance to " C   TRP A 274 " =    1.371
peak=   -3.112 closest distance to " CB  PRO A 163 " =    2.814
peak=   -3.105 closest distance to " O   HOH Z 265 " =    2.244
peak=   -3.102 closest distance to " CG1 VAL A 197 " =    2.083
peak=   -3.097 closest distance to " O   HOH Z 176 " =    1.646
peak=   -3.089 closest distance to " CB  TRP A  85 " =    2.502
peak=   -3.086 closest distance to " O   HOH Z 384 " =    1.693
peak=   -3.084 closest distance to " C   GLY A  91 " =    1.379
peak=   -3.072 closest distance to " O   ASP A 191 " =    1.305
peak=   -3.072 closest distance to " CB  HIS A  86 " =    2.659
peak=   -3.071 closest distance to " C   ASN A 148 " =    1.564
peak=   -3.066 closest distance to " O   HOH Z 135 " =    1.721
peak=   -3.063 closest distance to " O   HOH Z 283 " =    1.714
peak=   -3.058 closest distance to " O   ARG A 275 " =    2.104
peak=   -3.056 closest distance to " CG1 VAL A 112 " =    2.275
peak=   -3.053 closest distance to " CD  GLN A  88 " =    0.952
peak=   -3.048 closest distance to " O   HOH Z  91 " =    2.209
peak=   -3.047 closest distance to " CD1 LEU A 228 " =    2.224
peak=   -3.045 closest distance to " O   HOH Z 345 " =    2.891
peak=   -3.042 closest distance to " O   SER A 276 " =    1.713

================= 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    :  0.4599 0.4485   6.272747e+00   6.252000e+00
   1_bss:  0.4505 0.4355   6.263778e+00   6.239198e+00
   1_xyz:  0.3316 0.3642   6.056516e+00   6.124860e+00
   1_adp:  0.3044 0.3746   6.011131e+00   6.136958e+00
   1_occ:  0.3041 0.3744   6.010359e+00   6.136543e+00
   2_bss:  0.3031 0.3725   6.010892e+00   6.136340e+00
   2_xyz:  0.2361 0.2877   5.783909e+00   5.935166e+00
   2_adp:  0.2115 0.2804   5.721021e+00   5.919538e+00
   2_occ:  0.2113 0.2807   5.720602e+00   5.919474e+00
   3_bss:  0.2111 0.2802   5.719235e+00   5.917972e+00
   3_xyz:  0.1792 0.2422   5.567342e+00   5.787707e+00
   3_adp:  0.1691 0.2164   5.492387e+00   5.681128e+00
   3_occ:  0.1690 0.2166   5.492400e+00   5.681486e+00
   4_bss:  0.1691 0.2163   5.493394e+00   5.680443e+00
   4_xyz:  0.1362 0.1809   5.298992e+00   5.510202e+00
   4_adp:  0.1274 0.1749   5.251079e+00   5.475829e+00
   4_occ:  0.1274 0.1748   5.250778e+00   5.475755e+00
   5_bss:  0.1276 0.1746   5.251584e+00   5.475691e+00
   5_xyz:  0.1235 0.1703   5.225510e+00   5.451722e+00
   5_adp:  0.1222 0.1679   5.214829e+00   5.440556e+00
   5_occ:  0.1221 0.1678   5.214673e+00   5.440651e+00
   5_bss:  0.1221 0.1678   5.214814e+00   5.440684e+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  50.000  -2.911   4.826  -0.131   0.000  -0.000  -0.000
   1_xyz:  0.331  50.000  -2.911   4.826  -0.131   0.000  -0.000  -0.000
   1_adp:  0.331  50.000  -2.911   4.826  -0.131   0.000  -0.000  -0.000
   1_occ:  0.331  50.000  -2.911   4.826  -0.131   0.000  -0.000  -0.000
   2_bss:  0.314  49.128  -1.648   2.924   0.114   0.000   0.000   0.000
   2_xyz:  0.314  49.128  -1.648   2.924   0.114   0.000   0.000   0.000
   2_adp:  0.314  49.128  -1.648   2.924   0.114   0.000   0.000   0.000
   2_occ:  0.314  49.128  -1.648   2.924   0.114   0.000   0.000   0.000
   3_bss:  0.319  62.549  -1.229   1.769   0.102   0.000   0.000   0.000
   3_xyz:  0.319  62.549  -1.229   1.769   0.102   0.000   0.000   0.000
   3_adp:  0.319  62.549  -1.229   1.769   0.102   0.000   0.000   0.000
   3_occ:  0.319  62.549  -1.229   1.769   0.102   0.000   0.000   0.000
   4_bss:  0.319  62.549  -1.523   0.717  -0.343   0.000  -0.000  -0.000
   4_xyz:  0.319  62.549  -1.523   0.717  -0.343   0.000  -0.000  -0.000
   4_adp:  0.319  62.549  -1.523   0.717  -0.343   0.000  -0.000  -0.000
   4_occ:  0.319  62.549  -1.523   0.717  -0.343   0.000  -0.000  -0.000
   5_bss:  0.326  59.950  -1.647   0.106  -0.431   0.000  -0.000  -0.000
   5_xyz:  0.326  59.950  -1.647   0.106  -0.431   0.000  -0.000  -0.000
   5_adp:  0.326  59.950  -1.647   0.106  -0.431   0.000  -0.000  -0.000
   5_occ:  0.326  59.950  -1.647   0.106  -0.431   0.000  -0.000  -0.000
   5_bss:  0.325  56.500  -1.547   0.043  -0.295   0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  52.932 0.4852  0.6498    63298.776
   1_bss:  51.567 0.5011  0.6834    59240.221
   1_xyz:  41.127 0.6284  0.8306    38664.977
   1_adp:  41.919 0.6181  0.8060    39605.645
   1_occ:  41.900 0.6183  0.8052    39542.201
   2_bss:  41.622 0.6218  0.8099    39282.341
   2_xyz:  30.469 0.7511  0.9467    22273.460
   2_adp:  29.362 0.7641  0.9310    21310.391
   2_occ:  29.352 0.7642  0.9310    21292.705
   3_bss:  29.238 0.7654  0.9255    21157.318
   3_xyz:  24.598 0.8146  0.9683    15331.395
   3_adp:  20.929 0.8529  0.9857    12069.120
   3_occ:  20.948 0.8528  0.9858    12107.125
   4_bss:  20.871 0.8535  0.9664    12052.298
   4_xyz:  16.913 0.8900  0.9856     8311.651
   4_adp:  16.046 0.8980  0.9811     7795.097
   4_occ:  16.040 0.8981  0.9810     7792.930
   5_bss:  16.030 0.8982  0.9717     7788.355
   5_xyz:  15.450 0.9032  0.9748     7345.227
   5_adp:  15.183 0.9055  0.9705     7218.682
   5_occ:  15.180 0.9056  0.9704     7217.057
   5_bss:  15.180 0.9056  0.9727     7215.167
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.111   1.8224e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.111   1.8224e-01
   1_xyz:   1.794  0.014  0.105 16.624  0.008  4.112   1.6524e-01
   1_adp:   1.794  0.014  0.105 16.624  0.008  4.112   1.6524e-01
   1_occ:   1.794  0.014  0.105 16.624  0.008  4.112   1.6524e-01
   2_bss:   1.794  0.014  0.105 16.624  0.008  4.112   1.6524e-01
   2_xyz:   1.406  0.010  0.090 15.476  0.006  4.116   1.0192e-01
   2_adp:   1.406  0.010  0.090 15.476  0.006  4.116   1.0192e-01
   2_occ:   1.406  0.010  0.090 15.476  0.006  4.116   1.0192e-01
   3_bss:   1.406  0.010  0.090 15.476  0.006  4.116   1.0192e-01
   3_xyz:   0.970  0.006  0.064 14.448  0.004  4.121   5.8859e-02
   3_adp:   0.970  0.006  0.064 14.448  0.004  4.121   5.8859e-02
   3_occ:   0.970  0.006  0.064 14.448  0.004  4.121   5.8859e-02
   4_bss:   0.970  0.006  0.064 14.448  0.004  4.121   5.8859e-02
   4_xyz:   1.115  0.008  0.076 14.780  0.004  4.123   7.1217e-02
   4_adp:   1.115  0.008  0.076 14.780  0.004  4.123   7.1217e-02
   4_occ:   1.115  0.008  0.076 14.780  0.004  4.123   7.1217e-02
   5_bss:   1.115  0.008  0.076 14.780  0.004  4.123   7.1217e-02
   5_xyz:   0.951  0.006  0.069 14.443  0.004  4.112   5.3439e-02
   5_adp:   0.951  0.006  0.069 14.443  0.004  4.112   5.3439e-02
   5_occ:   0.951  0.006  0.069 14.443  0.004  4.112   5.3439e-02
   5_bss:   0.951  0.006  0.069 14.443  0.004  4.112   5.3439e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.534   2.4141e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.534   2.4141e-01
   1_xyz:  10.842  0.092  0.530 86.557  0.067  1.984   1.4602e-01
   1_adp:  10.842  0.092  0.530 86.557  0.067  1.984   1.4602e-01
   1_occ:  10.842  0.092  0.530 86.557  0.067  1.984   1.4602e-01
   2_bss:  10.842  0.092  0.530 86.557  0.067  1.984   1.4602e-01
   2_xyz:   8.525  0.060  0.294 86.178  0.065  2.069   8.0943e-02
   2_adp:   8.525  0.060  0.294 86.178  0.065  2.069   8.0943e-02
   2_occ:   8.525  0.060  0.294 86.178  0.065  2.069   8.0943e-02
   3_bss:   8.525  0.060  0.294 86.178  0.065  2.069   8.0943e-02
   3_xyz:   7.417  0.046  0.214 83.870  0.035  2.304   8.1577e-02
   3_adp:   7.417  0.046  0.214 83.870  0.035  2.304   8.1577e-02
   3_occ:   7.417  0.046  0.214 83.870  0.035  2.304   8.1577e-02
   4_bss:   7.417  0.046  0.214 83.870  0.035  2.304   8.1577e-02
   4_xyz:   8.053  0.063  0.233 81.357  0.033  2.236   5.6329e-02
   4_adp:   8.053  0.063  0.233 81.357  0.033  2.236   5.6329e-02
   4_occ:   8.053  0.063  0.233 81.357  0.033  2.236   5.6329e-02
   5_bss:   8.053  0.063  0.233 81.357  0.033  2.236   5.6329e-02
   5_xyz:   7.005  0.048  0.232 82.534  0.029  2.410   3.3068e-02
   5_adp:   7.005  0.048  0.232 82.534  0.029  2.410   3.3068e-02
   5_occ:   7.005  0.048  0.232 82.534  0.029  2.410   3.3068e-02
   5_bss:   7.005  0.048  0.232 82.534  0.029  2.410   3.3068e-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:  71.07   0.00  17.67  71.07   0.00  14.19  68.24   0.00  36.60
   1_occ:  71.07   0.00  17.67  71.07   0.00  14.19  68.24   0.00  36.60
   2_bss:  71.07   0.00  17.67  71.07   0.00  14.19  68.24   0.00  36.60
   2_xyz:  71.07   0.00  17.67  71.07   0.00  14.19  68.24   0.00  36.60
   2_adp: 122.38   0.00  19.67 122.38   0.00  14.68 119.36   4.53  46.84
   2_occ: 122.38   0.00  19.67 122.38   0.00  14.68 119.36   4.53  46.84
   3_bss: 122.38   0.00  19.67 122.38   0.00  14.68 119.36   4.53  46.84
   3_xyz: 122.38   0.00  19.67 122.38   0.00  14.68 119.36   4.53  46.84
   3_adp: 114.45   0.39  17.32 114.45   0.39  12.72 101.33   4.53  42.36
   3_occ: 114.45   0.39  17.32 114.45   0.39  12.72 101.33   4.53  42.36
   4_bss: 114.45   0.39  17.32 114.45   0.39  12.72 101.33   4.53  42.36
   4_xyz: 114.45   0.39  17.32 114.45   0.39  12.72 101.33   4.53  42.36
   4_adp: 112.39   0.00  17.12 112.39   0.00  12.16 105.75   4.66  44.12
   4_occ: 112.39   0.00  17.12 112.39   0.00  12.16 105.75   4.66  44.12
   5_bss: 112.39   0.00  17.12 112.39   0.00  12.16 105.75   4.66  44.12
   5_xyz: 112.39   0.00  17.12 112.39   0.00  12.16 105.75   4.66  44.12
   5_adp: 109.14   0.00  16.55 109.14   0.00  11.84 107.34   4.24  42.21
   5_occ: 109.14   0.00  16.55 109.14   0.00  11.84 107.34   4.24  42.21
   5_bss: 109.14   0.00  16.55 109.14   0.00  11.84 107.34   4.24  42.21
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.764    0.030    0.464
   1_adp:    1.764    0.030    0.464
   1_occ:    1.764    0.030    0.464
   2_bss:    1.764    0.030    0.464
   2_xyz:    1.497    0.015    0.637
   2_adp:    1.497    0.015    0.637
   2_occ:    1.497    0.015    0.637
   3_bss:    1.497    0.015    0.637
   3_xyz:    1.414    0.083    0.725
   3_adp:    1.414    0.083    0.725
   3_occ:    1.414    0.083    0.725
   4_bss:    1.414    0.083    0.725
   4_xyz:    1.604    0.079    0.809
   4_adp:    1.604    0.079    0.809
   4_occ:    1.604    0.079    0.809
   5_bss:    1.604    0.079    0.809
   5_xyz:    1.572    0.119    0.827
   5_adp:    1.572    0.119    0.827
   5_occ:    1.572    0.119    0.827
   5_bss:    1.572    0.119    0.827
------------------------------------------------------------------------

CPU time actual refinement: 331.79


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_475/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_475/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_475/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_475/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_475/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 331.64 
  Macro-tasks:
    bulk solvent and scale       = 39.28  
    individual site refinement   = 134.30 
    weights calculation          = 30.14  
    collect and process          = 6.55   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 210.39 
  Micro-tasks:
    mask                            = 2.41   
    f_calc                          = 105.99 
    alpha_beta                      = 8.07   
    target                          = 1.12   
    gradients_wrt_atomic_parameters = 113.59 
    fmodel                         = 6.44   
    r_factors                      = 0.26   
    phase_errors                   = 10.70  
    foms                           = 0.22   
    TOTAL for micro-tasks          = 248.80 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 4.779 micro seconds
Total CPU time: 5.76 minutes
from_scatterers_fft:    621 calls, 105.62 s
gradients_fft:          566 calls, 100.93 s

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

# Date 2008-01-16 Time 04:55:03 PST -0800 (1200488103.87 s)
Start R-work = 0.4599, R-free = 0.4485 (no bulk solvent and anisotropic scale)
Final R-work = 0.1395, R-free = 0.1837 (no bulk solvent and anisotropic scale)

Start R-work = 0.4505, R-free = 0.4355
Final R-work = 0.1221, R-free = 0.1678