# Date 2008-01-16 Time 06:01:36 PST -0800 (1200492096.28 s)
#phil __OFF__

Command line arguments: "../980.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = thunderbird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 25446
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 980

-------------------------------------------------------------------------------
  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: (71.3037, 45.9914, 84.6622, 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: 3.27, per 1000 atoms: 1.16


================================== 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: (71.3037, 45.9914, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0711 1.96037
Completeness in resolution range: 0.951985
Completeness with d_max=infinity: 0.949171

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.0711
                             d_min =   1.9604

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: (71.3037, 45.9914, 84.6622, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.0711 1.96037
Completeness in resolution range: 0.951985
Completeness with d_max=infinity: 0.949171

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.0715 -  4.1960 [2154/2180]  1942   212   9.8%
  bin  2:  4.1960 -  3.3424 [2084/2104]  1874   210  10.1%
  bin  3:  3.3424 -  2.9234 [2034/2053]  1828   206  10.1%
  bin  4:  2.9234 -  2.6577 [2020/2050]  1823   197   9.8%
  bin  5:  2.6577 -  2.4681 [2045/2064]  1844   201   9.8%
  bin  6:  2.4681 -  2.3231 [2007/2032]  1795   212  10.6%
  bin  7:  2.3231 -  2.2072 [1995/2023]  1795   200  10.0%
  bin  8:  2.2072 -  2.1114 [1976/2012]  1785   191   9.7%
  bin  9:  2.1114 -  2.0303 [1987/2029]  1790   197   9.9%
  bin 10:  2.0303 -  1.9604 [1287/2030]  1154   133  10.3%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_980/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: 0.13 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:
        1.46 -     2.15: 19
        2.15 -     2.84: 1042
        2.84 -     3.52: 4506
        3.52 -     4.21: 9444
        4.21 -     4.90: 13690
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " O   HOH Z 204 " - " O   HOH Z 296 "  1.462 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 206 " - " O   HOH Z 341 "  1.702 3.040 -x+1/2,-y+1,z+1/2
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " OG1 THR A  29 " - " O   HOH Z 245 "  1.883 3.040 x,y+1,z
  " NH2 ARG A 259 " - " O   HOH Z   3 "  1.894 3.120 -x,y-1/2,-z+1/2
  ... (remaining 28696 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_980/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_980/model_refine_001.geo

CPU time processing inputs: 9.16


============================ 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 = 71.30375 45.9914 84.6622 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4766   r_free= 0.4799   ksol= 0.00   Bsol= 0.00   scale= 0.894    |
|                                                                             |
| 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:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.281806                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0715 -  4.6806 0.99   1405  158 0.3800 0.3918      6.5598      6.5861|
|  2:  4.6806 -  3.7337 0.99   1348  146 0.4128 0.4060      6.8192      6.7893|
|  3:  3.7337 -  3.2672 0.99   1310  144 0.4480 0.4216      6.6787      6.7387|
|  4:  3.2672 -  2.9710 0.99   1327  156 0.4660 0.4853      6.5425      6.5083|
|  5:  2.9710 -  2.7594 0.99   1313  139 0.5047 0.5101      6.3751      6.3672|
|  6:  2.7594 -  2.5976 0.99   1286  150 0.5119 0.5171      6.2918      6.2803|
|  7:  2.5976 -  2.4681 0.99   1322  133 0.5125 0.4862      6.2476      6.2087|
|  8:  2.4681 -  2.3611 0.98   1253  152 0.5201 0.5223      6.1676      6.1606|
|  9:  2.3611 -  2.2705 0.98   1295  145 0.5172 0.5293      6.1361      6.1627|
| 10:  2.2705 -  2.1924 1.00   1288  143 0.5194 0.5383      6.0931      6.1098|
| 11:  2.1924 -  2.1240 0.98   1289  135 0.5240 0.5737      6.0467      6.0705|
| 12:  2.1240 -  2.0635 0.98   1256  148 0.5312 0.5860      5.9691      6.0174|
| 13:  2.0635 -  2.0093 0.96   1238  139 0.5275 0.4943      5.8848       5.814|
| 14:  2.0093 -  1.9604 0.53    700   71 0.5543 0.4536      5.8408      5.7997|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0715 -  4.6806  1405   158  0.69  35.06   0.82     0.75      74270.87|
|  2:  4.6806 -  3.7337  1348   146  0.69  36.40   0.90     0.81     113513.80|
|  3:  3.7337 -  3.2672  1310   144  0.57  45.98   0.92     0.76     123024.10|
|  4:  3.2672 -  2.9710  1327   156  0.46  55.30   0.92     0.65     116267.94|
|  5:  2.9710 -  2.7594  1313   139  0.35  63.48   0.87     0.50      91426.95|
|  6:  2.7594 -  2.5976  1286   150  0.32  65.66   0.89     0.47      81159.15|
|  7:  2.5976 -  2.4681  1322   133  0.33  65.03   0.91     0.46      67757.73|
|  8:  2.4681 -  2.3611  1253   152  0.34  64.14   0.89     0.52      61234.57|
|  9:  2.3611 -  2.2705  1295   145  0.33  64.93   0.93     0.48      55325.48|
| 10:  2.2705 -  2.1924  1288   143  0.27  69.79   0.93     0.41      54769.15|
| 11:  2.1924 -  2.1240  1289   135  0.20  75.00   0.95     0.31      54502.51|
| 12:  2.1240 -  2.0635  1256   148  0.20  75.44   0.95     0.32      49361.81|
| 13:  2.0635 -  2.0093  1238   139  0.24  71.81   0.94     0.40      40413.12|
| 14:  2.0093 -  1.9604   700    71  0.34  64.77   0.92     0.52      30927.65|
|alpha:            min =        0.31 max =            0.81 mean =         0.53|
|beta:             min =    30927.65 max =       123024.10 mean =     74285.61|
|figures of merit: min =        0.00 max =            1.00 mean =         0.39|
|phase err.(work): min =        0.00 max =           89.99 mean =        60.45|
|phase err.(test): min =        0.00 max =           89.94 mean =        60.82|
|-----------------------------------------------------------------------------|

============================== 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 = 12.737000             wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.758   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 3.457033              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.407   (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 |  1.462 -  1.806:        3 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  1.806 -  2.149:       16 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.149 -  2.493:       44 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.493 -  2.837:      998 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  2.837 -  3.181:     2034 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.181 -  3.525:     2472 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.525 -  3.869:     4688 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.869 -  4.212:     4756 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.212 -  4.556:     6192 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.556 -  4.900:     7498 |
|-----------------------------------------------------------------------------|
|-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 |        0.181 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.108    4.900  1.462 |       0.475 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.600)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4766   r_free= 0.4799   ksol= 0.00   Bsol= 0.00   scale= 0.894    |
|                                                                             |
| 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:   0.80 A                  |
| x-ray target function (ml) for work reflections: 6.281806                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.4691   r_free= 0.4735   ksol= 0.34   Bsol= 30.15   scale= 0.928   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.14,1.34,0.79,0.00,0.00,0.00); trace/3= 0.33                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.79 A                  |
| x-ray target function (ml) for work reflections: 6.279281                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 9.768531              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 89.867   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 1.489399              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.066   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.4691      final r-factor (work) = 0.3728          |
| start r-factor (free) = 0.4735      final r-factor (free) = 0.4067          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.8274 = 9.77 * 0.50 * 6.2746 + 1.00 * 0.1807                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 30.3300 = 9.77 * 0.50 * 6.1855 + 1.00 * 0.1181                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3728      final r-factor (work) = 0.3379          |
| start r-factor (free) = 0.4067      final r-factor (free) = 0.4181          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.2188 = 1.49 * 1.00 * 6.1855 + 1.00 * 0.0061                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 9.0830 = 1.49 * 1.00 * 6.0835 + 1.00 * 0.0222                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 31     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.600)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    100.34  19.56    None  None   None       |
|    all(noH): 2823   0      0.00    100.34  19.56    None  None   None       |
|    Sol.    : 438    0      0.00    100.34  37.09    None  None   None       |
|    Mac.    : 2385   0      0.00    85.72   16.34    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 -  10.034:  866   |   5:    50.170 -  60.204:   77        |
|      1:    10.034 -  20.068:  847   |   6:    60.204 -  70.238:   40        |
|      2:    20.068 -  30.102:  549   |   7:    70.238 -  80.272:   14        |
|      3:    30.102 -  40.136:  257   |   8:    80.272 -  90.306:    7        |
|      4:    40.136 -  50.170:  165   |   9:    90.306 - 100.340:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.3379 r_free = 0.4181             target_work(ml) = 6.088         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.3373 r_free = 0.4177             target_work(ml) = 6.087         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3373   r_free= 0.4177   ksol= 0.34   Bsol= 30.15   scale= 1.020   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.14,1.34,0.79,0.00,0.00,0.00); trace/3= 0.33                             |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.087326                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3374   r_free= 0.4173   ksol= 0.35   Bsol= 56.21   scale= 1.008   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.79,-0.05,0.17,-0.00,0.00,0.00); trace/3= -0.22                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.58 A                  |
| x-ray target function (ml) for work reflections: 6.088539                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 5.742672              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 98.252   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.602756              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 146.627  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.3374      final r-factor (work) = 0.2800          |
| start r-factor (free) = 0.4173      final r-factor (free) = 0.3577          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.5863 = 5.74 * 0.50 * 6.0836 + 1.00 * 0.1181                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 17.3699 = 5.74 * 0.50 * 6.0228 + 1.00 * 0.0763                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 29     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2800      final r-factor (work) = 0.2691          |
| start r-factor (free) = 0.3577      final r-factor (free) = 0.3443          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.6521 = 0.60 * 1.00 * 6.0228 + 1.00 * 0.0218                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 3.5931 = 0.60 * 1.00 * 5.9318 + 1.00 * 0.0177                               |
|-----------------------------------------------------------------------------|
| number of iterations = 13      |    number of function evaluations = 19     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.600)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    101.53  18.88    None  None   None       |
|    all(noH): 2823   0      0.00    101.53  18.88    None  None   None       |
|    Sol.    : 438    0      0.00    101.53  37.45    None  None   None       |
|    Mac.    : 2385   0      0.00    87.78   15.47    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -  10.153:  899   |   5:    50.764 -  60.917:   69        |
|      1:    10.153 -  20.306:  959   |   6:    60.917 -  71.069:   33        |
|      2:    20.306 -  30.458:  457   |   7:    71.069 -  81.222:    7        |
|      3:    30.458 -  40.611:  261   |   8:    81.222 -  91.375:    6        |
|      4:    40.611 -  50.764:  131   |   9:    91.375 - 101.528:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2691 r_free = 0.3443             target_work(ml) = 5.918         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2690 r_free = 0.3443             target_work(ml) = 5.918         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2690   r_free= 0.3443   ksol= 0.35   Bsol= 56.21   scale= 1.035   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.79,-0.05,0.17,-0.00,0.00,0.00); trace/3= -0.22                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.917509                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2695   r_free= 0.3435   ksol= 0.34   Bsol= 56.21   scale= 1.026   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.76,-0.70,-0.13,-0.00,-0.00,-0.00); trace/3= -0.53                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.42 A                  |
| x-ray target function (ml) for work reflections: 5.917045                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.000884              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 94.810   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.448902              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 100.954  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2695      final r-factor (work) = 0.2166          |
| start r-factor (free) = 0.3435      final r-factor (free) = 0.2874          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.9427 = 4.00 * 0.50 * 5.9319 + 1.00 * 0.0763                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.7178 = 4.00 * 0.50 * 5.8279 + 1.00 * 0.0595                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2166      final r-factor (work) = 0.2009          |
| start r-factor (free) = 0.2874      final r-factor (free) = 0.2689          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.6330 = 0.45 * 1.00 * 5.8279 + 1.00 * 0.0168                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5690 = 0.45 * 1.00 * 5.6997 + 1.00 * 0.0104                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.600)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.30    95.66   18.12    None  None   None       |
|    all(noH): 2823   0      1.30    95.66   18.12    None  None   None       |
|    Sol.    : 438    0      3.84    95.66   41.03    None  None   None       |
|    Mac.    : 2385   0      1.30    87.04   13.92    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:     1.299 -  10.734: 1078   |   5:    48.477 -  57.913:  104        |
|      1:    10.734 -  20.170:  975   |   6:    57.913 -  67.349:   46        |
|      2:    20.170 -  29.606:  293   |   7:    67.349 -  76.784:   17        |
|      3:    29.606 -  39.042:  155   |   8:    76.784 -  86.220:    3        |
|      4:    39.042 -  48.477:  149   |   9:    86.220 -  95.656:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.2009 r_free = 0.2689             target_work(ml) = 5.668         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.2008 r_free = 0.2683             target_work(ml) = 5.667         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2008   r_free= 0.2683   ksol= 0.34   Bsol= 56.21   scale= 1.039   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-0.76,-0.70,-0.13,-0.00,-0.00,-0.00); trace/3= -0.53                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.27 A                  |
| x-ray target function (ml) for work reflections: 5.667029                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2008   r_free= 0.2672   ksol= 0.34   Bsol= 56.21   scale= 1.012   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.59,-1.98,-1.09,-0.00,-0.00,-0.00); trace/3= -1.55                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.28 A                  |
| x-ray target function (ml) for work reflections: 5.666455                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.206733              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 100.039  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.429184              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 156.845  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2008      final r-factor (work) = 0.1531          |
| start r-factor (free) = 0.2672      final r-factor (free) = 0.2059          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 12.0569 = 4.21 * 0.50 * 5.7039 + 1.00 * 0.0595                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.7533 = 4.21 * 0.50 * 5.5582 + 1.00 * 0.0625                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1531      final r-factor (work) = 0.1392          |
| start r-factor (free) = 0.2059      final r-factor (free) = 0.1903          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3957 = 0.43 * 1.00 * 5.5582 + 1.00 * 0.0103                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.3164 = 0.43 * 1.00 * 5.3753 + 1.00 * 0.0094                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.600)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.16    91.55   17.79    None  None   None       |
|    all(noH): 2823   0      1.16    91.55   17.79    None  None   None       |
|    Sol.    : 438    0      6.68    89.35   43.00    None  None   None       |
|    Mac.    : 2385   0      1.16    91.55   13.16    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:     1.159 -  10.198: 1058   |   5:    46.355 -  55.394:  100        |
|      1:    10.198 -  19.237: 1043   |   6:    55.394 -  64.434:   74        |
|      2:    19.237 -  28.277:  255   |   7:    64.434 -  73.473:   41        |
|      3:    28.277 -  37.316:  127   |   8:    73.473 -  82.512:   10        |
|      4:    37.316 -  46.355:  110   |   9:    82.512 -  91.552:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1392 r_free = 0.1903             target_work(ml) = 5.331         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1390 r_free = 0.1898             target_work(ml) = 5.329         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1390   r_free= 0.1898   ksol= 0.34   Bsol= 56.21   scale= 1.023   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.59,-1.98,-1.09,-0.00,-0.00,-0.00); trace/3= -1.55                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.328934                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1390   r_free= 0.1891   ksol= 0.32   Bsol= 48.33   scale= 1.009   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.98,-2.59,-1.59,-0.00,-0.00,-0.00); trace/3= -2.05                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.326571                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.755297              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.760  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.174492              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.083  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1390      final r-factor (work) = 0.1230          |
| start r-factor (free) = 0.1891      final r-factor (free) = 0.1714          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.4695 = 2.76 * 0.50 * 5.3766 + 1.00 * 0.0625                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 7.3309 = 2.76 * 0.50 * 5.2796 + 1.00 * 0.0575                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1230      final r-factor (work) = 0.1203          |
| start r-factor (free) = 0.1714      final r-factor (free) = 0.1649          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.9306 = 0.17 * 1.00 * 5.2796 + 1.00 * 0.0093                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.9173 = 0.17 * 1.00 * 5.2126 + 1.00 * 0.0077                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.600)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.47    91.72   17.20    None  None   None       |
|    all(noH): 2823   0      1.47    91.72   17.20    None  None   None       |
|    Sol.    : 438    0      6.52    89.74   40.58    None  None   None       |
|    Mac.    : 2385   0      1.47    91.72   12.90    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.471 -  10.496: 1132   |   5:    46.594 -  55.619:   87        |
|      1:    10.496 -  19.520: 1022   |   6:    55.619 -  64.643:   62        |
|      2:    19.520 -  28.545:  236   |   7:    64.643 -  73.668:   28        |
|      3:    28.545 -  37.569:  134   |   8:    73.668 -  82.692:    8        |
|      4:    37.569 -  46.594:  111   |   9:    82.692 -  91.717:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1203 r_free = 0.1649             target_work(ml) = 5.194         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        6 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1202 r_free = 0.1646             target_work(ml) = 5.193         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:        5 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1202   r_free= 0.1646   ksol= 0.32   Bsol= 48.33   scale= 1.010   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.98,-2.59,-1.59,-0.00,-0.00,-0.00); trace/3= -2.05                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.193039                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0715 -  4.6806 0.99   1405  158 0.1010 0.1319      5.3872      5.5786|
|  2:  4.6806 -  3.7337 0.99   1348  146 0.0892 0.1196       5.479      5.7269|
|  3:  3.7337 -  3.2672 0.99   1310  144 0.1137 0.1584      5.5414      5.8797|
|  4:  3.2672 -  2.9710 0.99   1327  156 0.1365 0.1696       5.546      5.6719|
|  5:  2.9710 -  2.7594 0.99   1313  139 0.1432 0.1889      5.3507      5.5858|
|  6:  2.7594 -  2.5976 0.99   1286  150 0.1284 0.1638      5.2183      5.4117|
|  7:  2.5976 -  2.4681 0.99   1322  133 0.1357 0.1657      5.1947       5.365|
|  8:  2.4681 -  2.3611 0.98   1253  152 0.1284 0.1978      5.1066      5.4475|
|  9:  2.3611 -  2.2705 0.98   1295  145 0.1244 0.1755      5.0807      5.3137|
| 10:  2.2705 -  2.1924 1.00   1288  143 0.1204 0.1854       4.989      5.2822|
| 11:  2.1924 -  2.1240 0.98   1289  135 0.1233 0.1926      5.0148      5.3583|
| 12:  2.1240 -  2.0635 0.98   1256  148 0.1203 0.1659      4.9144      5.1063|
| 13:  2.0635 -  2.0093 0.96   1238  139 0.1263 0.1905      4.8595      5.1248|
| 14:  2.0093 -  1.9604 0.53    700   71 0.1183 0.1595      4.7424      4.9653|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0715 -  4.6806  1405   158  0.94   8.95   0.98     0.96       6980.67|
|  2:  4.6806 -  3.7337  1348   146  0.95   8.47   1.02     1.02       9669.64|
|  3:  3.7337 -  3.2672  1310   144  0.93  12.31   1.04     1.04      11961.75|
|  4:  3.2672 -  2.9710  1327   156  0.90  15.59   1.01     0.98      12023.33|
|  5:  2.9710 -  2.7594  1313   139  0.91  15.16   1.00     0.98       7585.63|
|  6:  2.7594 -  2.5976  1286   150  0.91  15.33   1.00     0.98       6620.53|
|  7:  2.5976 -  2.4681  1322   133  0.91  15.42   1.00     0.98       6148.37|
|  8:  2.4681 -  2.3611  1253   152  0.90  16.38   0.99     0.97       5553.33|
|  9:  2.3611 -  2.2705  1295   145  0.90  15.84   1.01     0.99       5368.41|
| 10:  2.2705 -  2.1924  1288   143  0.90  16.10   1.01     0.99       4601.25|
| 11:  2.1924 -  2.1240  1289   135  0.89  17.74   1.01     0.97       5041.12|
| 12:  2.1240 -  2.0635  1256   148  0.90  16.46   1.02     1.00       4260.28|
| 13:  2.0635 -  2.0093  1238   139  0.90  16.95   1.01     1.01       3738.90|
| 14:  2.0093 -  1.9604   700    71  0.90  16.11   1.00     0.97       2947.62|
|alpha:            min =        0.96 max =            1.04 mean =         0.99|
|beta:             min =     2947.62 max =        12023.33 mean =      6775.23|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.98 mean =        14.65|
|phase err.(test): min =        0.00 max =           89.55 mean =        14.15|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1201   r_free= 0.1646   ksol= 0.32   Bsol= 48.27   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.03,-2.66,-1.71,-0.00,-0.00,-0.00); trace/3= -2.13                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.192968                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.96 - 15.07 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1201   r_free= 0.1646   ksol= 0.32   Bsol= 48.27   scale= 1.007   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.03,-2.66,-1.71,-0.00,-0.00,-0.00); trace/3= -2.13                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.192968                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.0715 -  4.6806 0.99   1405  158 0.1010 0.1317      5.3864      5.5777|
|  2:  4.6806 -  3.7337 0.99   1348  146 0.0891 0.1196      5.4787      5.7272|
|  3:  3.7337 -  3.2672 0.99   1310  144 0.1137 0.1584      5.5416      5.8797|
|  4:  3.2672 -  2.9710 0.99   1327  156 0.1365 0.1696       5.546      5.6718|
|  5:  2.9710 -  2.7594 0.99   1313  139 0.1431 0.1888      5.3508      5.5859|
|  6:  2.7594 -  2.5976 0.99   1286  150 0.1284 0.1638      5.2185      5.4123|
|  7:  2.5976 -  2.4681 0.99   1322  133 0.1358 0.1657       5.195      5.3653|
|  8:  2.4681 -  2.3611 0.98   1253  152 0.1284 0.1978      5.1065      5.4475|
|  9:  2.3611 -  2.2705 0.98   1295  145 0.1244 0.1755      5.0807      5.3138|
| 10:  2.2705 -  2.1924 1.00   1288  143 0.1205 0.1855      4.9889      5.2823|
| 11:  2.1924 -  2.1240 0.98   1289  135 0.1233 0.1925      5.0147      5.3577|
| 12:  2.1240 -  2.0635 0.98   1256  148 0.1202 0.1659      4.9141       5.106|
| 13:  2.0635 -  2.0093 0.96   1238  139 0.1263 0.1905      4.8595       5.125|
| 14:  2.0093 -  1.9604 0.53    700   71 0.1183 0.1598      4.7426      4.9654|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|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: 15.0715 -  4.6806  1405   158  0.94   8.93   0.98     0.96       6968.40|
|  2:  4.6806 -  3.7337  1348   146  0.95   8.46   1.02     1.01       9662.22|
|  3:  3.7337 -  3.2672  1310   144  0.93  12.31   1.04     1.03      11966.54|
|  4:  3.2672 -  2.9710  1327   156  0.90  15.59   1.01     0.98      12021.50|
|  5:  2.9710 -  2.7594  1313   139  0.91  15.16   1.00     0.98       7593.49|
|  6:  2.7594 -  2.5976  1286   150  0.91  15.33   0.99     0.98       6625.28|
|  7:  2.5976 -  2.4681  1322   133  0.91  15.43   1.00     0.98       6153.94|
|  8:  2.4681 -  2.3611  1253   152  0.90  16.38   0.99     0.96       5555.20|
|  9:  2.3611 -  2.2705  1295   145  0.90  15.84   1.01     0.98       5370.29|
| 10:  2.2705 -  2.1924  1288   143  0.90  16.10   1.01     0.98       4600.97|
| 11:  2.1924 -  2.1240  1289   135  0.89  17.73   1.00     0.96       5041.12|
| 12:  2.1240 -  2.0635  1256   148  0.90  16.45   1.01     1.00       4255.81|
| 13:  2.0635 -  2.0093  1238   139  0.90  16.95   1.01     1.00       3737.02|
| 14:  2.0093 -  1.9604   700    71  0.90  16.11   0.99     0.97       2948.12|
|alpha:            min =        0.96 max =            1.03 mean =         0.98|
|beta:             min =     2948.12 max =        12021.50 mean =      6775.07|
|figures of merit: min =        0.00 max =            1.00 mean =         0.91|
|phase err.(work): min =        0.00 max =           89.98 mean =        14.65|
|phase err.(test): min =        0.00 max =           89.55 mean =        14.14|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.600)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.42    91.66   17.14    None  None   None       |
|    all(noH): 2823   0      1.42    91.66   17.14    None  None   None       |
|    Sol.    : 438    0      6.46    89.69   40.53    None  None   None       |
|    Mac.    : 2385   0      1.42    91.66   12.85    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:     1.419 -  10.444: 1132   |   5:    46.542 -  55.566:   87        |
|      1:    10.444 -  19.468: 1022   |   6:    55.566 -  64.591:   62        |
|      2:    19.468 -  28.493:  236   |   7:    64.591 -  73.615:   28        |
|      3:    28.493 -  37.517:  134   |   8:    73.615 -  82.640:    8        |
|      4:    37.517 -  46.542:  111   |   9:    82.640 -  91.665:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 333         
Filter by distance & map next to the model:
   mapped sites are within: 0.506 - 5.741
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 332 from: 333
   mapped sites are within: 0.712 - 5.741

peak=    6.080 closest distance to " NE2 GLN A  11 " =    1.398
peak=    6.071 closest distance to " O   HOH Z   7 " =    1.793
peak=    5.614 closest distance to " O   HOH Z 214 " =    1.676
peak=    5.552 closest distance to " O   HOH Z 126 " =    2.016
peak=    5.361 closest distance to " CG  PRO A  54 " =    1.342
peak=    5.221 closest distance to " O   HOH Z 278 " =    1.158
peak=    5.176 closest distance to " O   HOH Z  65 " =    1.115
peak=    5.025 closest distance to " CG  PRO A 213 " =    1.276
peak=    5.000 closest distance to " CB  GLN A 223 " =    1.471
peak=    4.982 closest distance to " O   HOH Z 144 " =    1.791
peak=    4.946 closest distance to " NH2 ARG A  56 " =    2.049
peak=    4.766 closest distance to " O   HOH Z 425 " =    1.600
peak=    4.765 closest distance to " CB  SER A  63 " =    1.272
peak=    4.730 closest distance to " O   HOH Z 222 " =    1.077
peak=    4.722 closest distance to " O   HOH Z  97 " =    1.313
peak=    4.688 closest distance to " CB  PRO A  54 " =    0.969
peak=    4.677 closest distance to " CB  GLU A 128 " =    0.985
peak=    4.628 closest distance to " CG  PRO A 198 " =    1.358
peak=    4.617 closest distance to " O   HOH Z 221 " =    1.792
peak=    4.609 closest distance to " CB  SER A   3 " =    1.470
peak=    4.599 closest distance to " O   HOH Z 427 " =    2.210
peak=    4.593 closest distance to " O   HOH Z  78 " =    1.599
peak=    4.588 closest distance to " O   HOH Z 134 " =    1.621
peak=    4.529 closest distance to " O   HOH Z  49 " =    1.364
peak=    4.502 closest distance to " O   HOH Z 427 " =    1.214
peak=    4.472 closest distance to " O   HOH Z  63 " =    1.735
peak=    4.446 closest distance to " CB  GLU A 152 " =    1.288
peak=    4.435 closest distance to " O   HOH Z 130 " =    0.777
peak=    4.409 closest distance to " O   HOH Z 287 " =    1.998
peak=    4.408 closest distance to " O   HOH Z 298 " =    2.039
peak=    4.407 closest distance to " O   HOH Z   2 " =    2.108
peak=    4.376 closest distance to " O   HOH Z 193 " =    1.882
peak=    4.360 closest distance to " CB  ASN A 148 " =    1.333
peak=    4.358 closest distance to " O   HOH Z 369 " =    2.105
peak=    4.357 closest distance to " O   HOH Z 423 " =    1.941
peak=    4.354 closest distance to " O   HOH Z 234 " =    3.825
peak=    4.334 closest distance to " O   HOH Z 232 " =    2.189
peak=    4.333 closest distance to " O   HOH Z 390 " =    1.121
peak=    4.327 closest distance to " CG2 VAL A 257 " =    0.944
peak=    4.273 closest distance to " O   SER A  87 " =    2.140
peak=    4.265 closest distance to " O   HOH Z 260 " =    1.289
peak=    4.265 closest distance to " CB  ARG A 275 " =    0.927
peak=    4.230 closest distance to " O   HOH Z 272 " =    1.863
peak=    4.212 closest distance to " NH2BARG A 102 " =    0.952
peak=    4.203 closest distance to " O   HOH Z 261 " =    1.987
peak=    4.195 closest distance to " O   HOH Z   1 " =    1.814
peak=    4.161 closest distance to " O   HOH Z 183 " =    1.495
peak=    4.160 closest distance to " O   HOH Z 313 " =    1.739
peak=    4.062 closest distance to " O   HOH Z   9 " =    2.164
peak=    4.056 closest distance to " CB  GLN A 183 " =    1.120
peak=    4.052 closest distance to " O   HOH Z 145 " =    1.567
peak=    4.047 closest distance to " O   HOH Z 236 " =    1.587
peak=    4.046 closest distance to " CB  ASN A 148 " =    1.782
peak=    4.044 closest distance to " OG BSER A 258 " =    0.869
peak=    4.042 closest distance to " O   HOH Z 411 " =    3.560
peak=    4.042 closest distance to " O   HOH Z 380 " =    1.833
peak=    4.036 closest distance to " O   HOH Z 263 " =    2.329
peak=    4.036 closest distance to " ND2 ASN A 187 " =    1.557
peak=    4.029 closest distance to " N   GLN A 278 " =    0.981
peak=    4.025 closest distance to " O   HOH Z  61 " =    1.640
peak=    4.003 closest distance to " O   HOH Z 417 " =    1.408
peak=    3.999 closest distance to " O   HOH Z 193 " =    1.677
peak=    3.997 closest distance to " CG  PRO A  90 " =    1.275
peak=    3.989 closest distance to " CA  TYR A  30 " =    1.060
peak=    3.971 closest distance to " O   HOH Z 171 " =    2.620
peak=    3.957 closest distance to " O   HOH Z  10 " =    1.875
peak=    3.957 closest distance to " O   HOH Z 108 " =    1.948
peak=    3.953 closest distance to " NE AARG A 275 " =    1.533
peak=    3.944 closest distance to " CB  TYR A 169 " =    0.845
peak=    3.943 closest distance to " O   HOH Z 403 " =    1.346
peak=    3.928 closest distance to " O   HOH Z 371 " =    1.765
peak=    3.920 closest distance to " O   HOH Z 225 " =    1.450
peak=    3.904 closest distance to " O   HOH Z 316 " =    3.057
peak=    3.902 closest distance to " O   HOH Z 155 " =    1.849
peak=    3.899 closest distance to " O   HOH Z 124 " =    1.266
peak=    3.894 closest distance to " O   HOH Z 217 " =    2.810
peak=    3.885 closest distance to " O   HOH Z  28 " =    1.453
peak=    3.880 closest distance to " O   HOH Z 258 " =    2.136
peak=    3.871 closest distance to " O   HOH Z 132 " =    1.094
peak=    3.852 closest distance to " OD1BASN A 224 " =    2.210
peak=    3.843 closest distance to " O   HOH Z 419 " =    2.370
peak=    3.843 closest distance to " O   HOH Z 182 " =    1.326
peak=    3.834 closest distance to " O   HOH Z 302 " =    1.470
peak=    3.833 closest distance to " O   HOH Z 414 " =    1.369
peak=    3.820 closest distance to " O   HOH Z  78 " =    1.798
peak=    3.817 closest distance to " CB  TRP A 179 " =    1.473
peak=    3.803 closest distance to " O   HOH Z 368 " =    1.867
peak=    3.791 closest distance to " CD  ARG A 159 " =    0.801
peak=    3.791 closest distance to " O   HOH Z 126 " =    1.477
peak=    3.786 closest distance to " O   HOH Z 389 " =    1.907
peak=    3.778 closest distance to " O   HOH Z 135 " =    1.719
peak=    3.776 closest distance to " O   HOH Z 247 " =    1.227
peak=    3.765 closest distance to " CB  ASN A 187 " =    1.108
peak=    3.760 closest distance to " CG  GLN A  55 " =    1.812
peak=    3.757 closest distance to " CB  LEU A 228 " =    1.010
peak=    3.749 closest distance to " NH1AARG A 145 " =    1.052
peak=    3.747 closest distance to " O   HOH Z 147 " =    1.388
peak=    3.746 closest distance to " CD BLYS A 290 " =    1.088
peak=    3.739 closest distance to " OD2 ASP A 286 " =    2.710
peak=    3.735 closest distance to " CB  LEU A 300 " =    1.023
peak=    3.731 closest distance to " CB  VAL A 265 " =    1.328
peak=    3.729 closest distance to " O   HOH Z  68 " =    1.684
peak=    3.726 closest distance to " NH2 ARG A 219 " =    1.739
peak=    3.724 closest distance to " O   HOH Z 358 " =    1.353
peak=    3.721 closest distance to " CB  SER A 216 " =    0.909
peak=    3.714 closest distance to " O   HOH Z 119 " =    1.503
peak=    3.712 closest distance to " CA  ALA A 299 " =    0.908
peak=    3.712 closest distance to " O   HOH Z 373 " =    2.129
peak=    3.703 closest distance to " CA  LEU A 282 " =    1.039
peak=    3.703 closest distance to " O   HOH Z  21 " =    1.720
peak=    3.698 closest distance to " O   HOH Z 207 " =    2.028
peak=    3.684 closest distance to " O   HOH Z 139 " =    1.417
peak=    3.682 closest distance to " CG1 ILE A  33 " =    1.218
peak=    3.682 closest distance to " O   HOH Z 133 " =    1.426
peak=    3.668 closest distance to " NZ  LYS A 117 " =    1.229
peak=    3.667 closest distance to " ND2 ASN A  60 " =    3.092
peak=    3.665 closest distance to " N   ALA A   1 " =    1.417
peak=    3.660 closest distance to " CG  LEU A 167 " =    1.242
peak=    3.659 closest distance to " OD1 ASN A  69 " =    2.604
peak=    3.658 closest distance to " O   HOH Z 152 " =    2.368
peak=    3.653 closest distance to " O   HOH Z 132 " =    2.004
peak=    3.652 closest distance to " CG  TRP A 179 " =    2.135
peak=    3.634 closest distance to " O   HOH Z  48 " =    1.643
peak=    3.634 closest distance to " CE3 TRP A 274 " =    2.161
peak=    3.630 closest distance to " O   HOH Z 166 " =    1.365
peak=    3.627 closest distance to " CA  SER A  87 " =    0.948
peak=    3.626 closest distance to " O   HOH Z 437 " =    2.298
peak=    3.624 closest distance to " O   HOH Z  88 " =    3.064
peak=    3.623 closest distance to " CD BARG A 102 " =    1.188
peak=    3.614 closest distance to " O   HOH Z  59 " =    2.057
peak=    3.610 closest distance to " CA  SER A  32 " =    1.590
peak=    3.610 closest distance to " CD  LYS A 166 " =    1.404
peak=    3.608 closest distance to " O   HOH Z 217 " =    1.592
peak=    3.608 closest distance to " O   HOH Z  40 " =    2.194
peak=    3.601 closest distance to " O   HOH Z 334 " =    2.787
peak=    3.600 closest distance to " O   HOH Z 276 " =    1.333
peak=    3.596 closest distance to " CG  GLN A  88 " =    1.065
peak=    3.596 closest distance to " O   HOH Z 365 " =    2.783
peak=    3.595 closest distance to " O   HOH Z 392 " =    1.381
peak=    3.587 closest distance to " O   HOH Z 227 " =    1.817
peak=    3.582 closest distance to " CA  THR A 264 " =    0.825
peak=    3.578 closest distance to " O   HOH Z 352 " =    1.582
peak=    3.575 closest distance to " CB  ALA A  21 " =    1.669
peak=    3.575 closest distance to " CA  ASP A 191 " =    0.733
peak=    3.575 closest distance to " O   HOH Z 211 " =    1.211
peak=    3.572 closest distance to " NE1 TRP A 274 " =    1.000
peak=    3.572 closest distance to " NZ BLYS A 290 " =    0.955
peak=    3.547 closest distance to " O   HOH Z 362 " =    2.005
peak=    3.547 closest distance to " CB  TRP A 266 " =    1.020
peak=    3.547 closest distance to " O   HOH Z 409 " =    1.995
peak=    3.544 closest distance to " O   PRO A 198 " =    1.547
peak=    3.540 closest distance to " O   HOH Z  61 " =    1.664
peak=    3.536 closest distance to " O   HOH Z 244 " =    1.624
peak=    3.534 closest distance to " CB  ARG A 139 " =    1.144
peak=    3.533 closest distance to " CA  THR A 221 " =    0.915
peak=    3.533 closest distance to " CB  LEU A 237 " =    0.839
peak=    3.529 closest distance to " CG  ARG A 159 " =    0.811
peak=    3.528 closest distance to " O   HOH Z  17 " =    2.433
peak=    3.522 closest distance to " O   HOH Z 133 " =    2.496
peak=    3.522 closest distance to " O   HOH Z 193 " =    2.091
peak=    3.516 closest distance to " CB  SER A 276 " =    1.080
peak=    3.515 closest distance to " CB  MET A  47 " =    1.188
peak=    3.514 closest distance to " O   HOH Z 116 " =    2.927
peak=    3.513 closest distance to " O   HOH Z 151 " =    1.747
peak=    3.513 closest distance to " O   HOH Z 195 " =    1.569
peak=    3.511 closest distance to " O   ASN A 209 " =    1.537
peak=    3.493 closest distance to " CB  ARG A 102 " =    0.838
peak=    3.493 closest distance to " CA  ASN A 215 " =    1.252
peak=    3.491 closest distance to " NH1 ARG A  14 " =    1.037
peak=    3.491 closest distance to " O   HOH Z 106 " =    2.302
peak=    3.491 closest distance to " N   PHE A 130 " =    1.238
peak=    3.489 closest distance to " O   HOH Z  44 " =    1.767
peak=    3.487 closest distance to " O   HOH Z 371 " =    2.842
peak=    3.486 closest distance to " O   HOH Z  59 " =    1.509
peak=    3.484 closest distance to " ND1 HIS A  86 " =    1.868
peak=    3.484 closest distance to " NH2AARG A 190 " =    1.452
peak=    3.483 closest distance to " CA  TYR A 186 " =    1.573
peak=    3.481 closest distance to " CD  GLN A 240 " =    1.697
peak=    3.474 closest distance to " O   HOH Z  44 " =    3.113
peak=    3.472 closest distance to " O   ALA A 233 " =    1.720
peak=    3.466 closest distance to " O   HOH Z 368 " =    3.707
peak=    3.459 closest distance to " NE2 GLN A  58 " =    3.340
peak=    3.459 closest distance to " CA  ALA A  21 " =    1.125
peak=    3.453 closest distance to " O   HOH Z 288 " =    2.009
peak=    3.451 closest distance to " OD1 ASN A 217 " =    1.545
peak=    3.450 closest distance to " CG  GLN A 144 " =    1.034
peak=    3.449 closest distance to " OG BSER A  99 " =    2.327
peak=    3.447 closest distance to " O   HOH Z 207 " =    1.737
peak=    3.446 closest distance to " O   HOH Z 405 " =    1.560
peak=    3.437 closest distance to " CG  GLN A 278 " =    3.858
peak=    3.435 closest distance to " CB  GLU A 236 " =    1.347
peak=    3.434 closest distance to " N   GLY A 196 " =    1.035
peak=    3.427 closest distance to " CB  ALA A  34 " =    1.173
peak=    3.422 closest distance to " O   HOH Z 209 " =    2.370
peak=    3.422 closest distance to " O   HOH Z 394 " =    1.504
peak=    3.410 closest distance to " O   HOH Z  73 " =    1.697
peak=    3.409 closest distance to " CG1 VAL A 153 " =    0.845
peak=    3.406 closest distance to " CD1 LEU A 228 " =    1.654
peak=    3.397 closest distance to " O   HOH Z 380 " =    3.346
peak=    3.397 closest distance to " CB  VAL A 202 " =    1.568
peak=    3.396 closest distance to " CD1 ILE A  33 " =    1.615
peak=    3.391 closest distance to " O   HOH Z 222 " =    2.404
peak=    3.381 closest distance to " N   ARG A 156 " =    1.274
peak=    3.380 closest distance to " O   HOH Z 250 " =    1.321
peak=    3.380 closest distance to " CZ  PHE A 192 " =    0.903
peak=    3.373 closest distance to " C   GLU A 277 " =    1.403
peak=    3.371 closest distance to " O   HOH Z 158 " =    2.705
peak=    3.370 closest distance to " CG  GLU A   2 " =    1.078
peak=    3.368 closest distance to " CA  GLU A 152 " =    1.193
peak=    3.363 closest distance to " O   HOH Z 148 " =    1.611
peak=    3.360 closest distance to " O   HOH Z 344 " =    1.100
peak=    3.359 closest distance to " CA  ASP A  50 " =    1.100
peak=    3.359 closest distance to " O   HOH Z 245 " =    1.327
peak=    3.353 closest distance to " O   HOH Z 281 " =    4.424
peak=    3.348 closest distance to " O   HOH Z 344 " =    3.141
peak=    3.347 closest distance to " O   HOH Z 141 " =    1.635
peak=    3.345 closest distance to " O   HOH Z 271 " =    2.315
peak=    3.345 closest distance to " CD  ARG A 138 " =    0.712
peak=    3.339 closest distance to " O   HOH Z 116 " =    1.705
peak=    3.326 closest distance to " CG  GLN A  89 " =    1.392
peak=    3.323 closest distance to " CA  ILE A 234 " =    1.043
peak=    3.321 closest distance to " O   HOH Z  58 " =    1.837
peak=    3.321 closest distance to " O   HOH Z 148 " =    3.333
peak=    3.320 closest distance to " CB  TYR A 116 " =    1.041
peak=    3.320 closest distance to " CG  GLN A  77 " =    2.308
peak=    3.318 closest distance to " O   HOH Z 128 " =    2.013
peak=    3.312 closest distance to " O   HOH Z 115 " =    1.779
peak=    3.306 closest distance to " CA  ALA A 233 " =    1.298
peak=    3.304 closest distance to " O   HOH Z 411 " =    2.290
peak=    3.304 closest distance to " O   HOH Z  88 " =    2.735
peak=    3.303 closest distance to " O   HOH Z  17 " =    2.273
peak=    3.302 closest distance to " O   HOH Z 108 " =    1.698
peak=    3.300 closest distance to " O   ALA A 165 " =    1.275
peak=    3.298 closest distance to " O   HOH Z 365 " =    5.741
peak=    3.296 closest distance to " CA  GLY A 267 " =    1.275
peak=    3.296 closest distance to " O   HOH Z   1 " =    1.601
peak=    3.291 closest distance to " CG2 ILE A 151 " =    1.019
peak=    3.291 closest distance to " O   HOH Z 410 " =    1.769
peak=    3.289 closest distance to " ND1 HIS A  81 " =    1.597
peak=    3.285 closest distance to " O   HOH Z  50 " =    1.662
peak=    3.284 closest distance to " O   HOH Z 373 " =    1.517
peak=    3.283 closest distance to " N   CYS A 260 " =    0.789
peak=    3.280 closest distance to " CA  ALA A  51 " =    1.069
peak=    3.279 closest distance to " OG  SER A  22 " =    2.933
peak=    3.276 closest distance to " CG  PRO A 243 " =    1.011
peak=    3.274 closest distance to " O   HOH Z 112 " =    1.006
peak=    3.269 closest distance to " O   PRO A 198 " =    1.356
peak=    3.269 closest distance to " O   HOH Z 175 " =    3.575
peak=    3.265 closest distance to " O   GLY A 302 " =    2.240
peak=    3.265 closest distance to " O   HOH Z  32 " =    2.134
peak=    3.264 closest distance to " O   HOH Z 345 " =    3.479
peak=    3.262 closest distance to " O   HOH Z 117 " =    1.481
peak=    3.261 closest distance to " CA  VAL A  41 " =    0.946
peak=    3.258 closest distance to " O   HOH Z 255 " =    1.571
peak=    3.250 closest distance to " O   HOH Z 109 " =    1.338
peak=    3.247 closest distance to " O   HOH Z 139 " =    2.191
peak=    3.244 closest distance to " CG1 ILE A 120 " =    1.344
peak=    3.242 closest distance to " CA  LYS A  48 " =    1.469
peak=    3.238 closest distance to " CE AMET A  47 " =    1.290
peak=    3.236 closest distance to " O   HOH Z 418 " =    1.674
peak=    3.235 closest distance to " O   HOH Z 295 " =    1.525
peak=    3.228 closest distance to " O   HOH Z 130 " =    2.168
peak=    3.228 closest distance to " N   ASN A 127 " =    1.359
peak=    3.227 closest distance to " CD  ARG A  66 " =    2.331
peak=    3.224 closest distance to " OD1 ASP A 231 " =    1.727
peak=    3.222 closest distance to " CD  LYS A 119 " =    1.209
peak=    3.220 closest distance to " N   ALA A   1 " =    2.805
peak=    3.217 closest distance to " CA  PHE A 208 " =    0.910
peak=    3.216 closest distance to " O   GLY A 302 " =    1.572
peak=    3.211 closest distance to " CE BMET A  47 " =    1.488
peak=    3.211 closest distance to " O   HOH Z 393 " =    1.310
peak=    3.203 closest distance to " O   HOH Z 104 " =    1.504
peak=    3.199 closest distance to " CZ3 TRP A 123 " =    1.258
peak=    3.199 closest distance to " OG  SER A  26 " =    1.523
peak=    3.198 closest distance to " O   HOH Z 378 " =    1.186
peak=    3.197 closest distance to " O   HOH Z 213 " =    1.782
peak=    3.187 closest distance to " O   HOH Z 259 " =    2.414
peak=    3.185 closest distance to " CG  LYS A 166 " =    1.291
peak=    3.183 closest distance to " CB  ALA A  43 " =    0.858
peak=    3.183 closest distance to " O   HOH Z 188 " =    2.051
peak=    3.179 closest distance to " CB  ASN A 127 " =    0.923
peak=    3.175 closest distance to " O   HOH Z 140 " =    1.858
peak=    3.174 closest distance to " O   ALA A   1 " =    1.512
peak=    3.173 closest distance to " N   TYR A  15 " =    0.988
peak=    3.172 closest distance to " O   GLN A 278 " =    1.397
peak=    3.169 closest distance to " CD  GLN A  58 " =    5.664
peak=    3.168 closest distance to " O   HOH Z 407 " =    1.934
peak=    3.166 closest distance to " O   HOH Z  97 " =    1.932
peak=    3.165 closest distance to " NZ  LYS A  76 " =    1.297
peak=    3.163 closest distance to " O   HOH Z 286 " =    2.476
peak=    3.163 closest distance to " O   HOH Z 180 " =    2.060
peak=    3.161 closest distance to " CH2 TRP A  92 " =    2.035
peak=    3.158 closest distance to " O   HOH Z 220 " =    1.348
peak=    3.153 closest distance to " O   HOH Z 112 " =    2.561
peak=    3.151 closest distance to " O   HOH Z 148 " =    3.538
peak=    3.139 closest distance to " N   ASN A  39 " =    1.224
peak=    3.138 closest distance to " O   HOH Z 128 " =    2.047
peak=    3.137 closest distance to " O   HOH Z 146 " =    1.795
peak=    3.136 closest distance to " CA  ALA A 154 " =    0.898
peak=    3.136 closest distance to " O   HOH Z  35 " =    1.944
peak=    3.134 closest distance to " CG2 THR A 220 " =    0.966
peak=    3.134 closest distance to " CB  THR A 157 " =    1.024
peak=    3.133 closest distance to " CB  ASN A  39 " =    0.906
peak=    3.129 closest distance to " O   HOH Z 122 " =    1.603
peak=    3.128 closest distance to " O   HOH Z 281 " =    2.082
peak=    3.127 closest distance to " CB  MET A  40 " =    0.902
peak=    3.127 closest distance to " O   HOH Z  87 " =    1.878
peak=    3.126 closest distance to " CB  ALA A 291 " =    1.530
peak=    3.125 closest distance to " O   HOH Z 284 " =    1.482
peak=    3.123 closest distance to " CH2 TRP A 150 " =    1.117
peak=    3.123 closest distance to " O   HOH Z 299 " =    4.335
peak=    3.122 closest distance to " O   GLY A  57 " =    2.534
peak=    3.119 closest distance to " CB  ASP A 124 " =    0.791
peak=    3.119 closest distance to " OG BSER A 164 " =    2.394
peak=    3.118 closest distance to " NE  ARG A  66 " =    3.487
peak=    3.112 closest distance to " O   HOH Z 369 " =    1.636
peak=    3.111 closest distance to " O   HOH Z  39 " =    1.127
peak=    3.108 closest distance to " CB  CYS A 168 " =    1.618
peak=    3.108 closest distance to " CB  PRO A 243 " =    1.219
peak=    3.107 closest distance to " OD1 ASP A 238 " =    0.941
peak=    3.094 closest distance to " CB  LYS A 117 " =    1.180
peak=    3.090 closest distance to " O   HOH Z 175 " =    2.199
peak=    3.082 closest distance to " NE2 GLN A  73 " =    3.508
peak=    3.082 closest distance to " O   HOH Z  51 " =    1.734
peak=    3.075 closest distance to " O   HOH Z 172 " =    2.859
peak=    3.069 closest distance to " CB  MET A 105 " =    1.321
peak=    3.066 closest distance to " NH2BARG A 145 " =    2.102
peak=    3.064 closest distance to " O  BHOH Z 338 " =    2.296
peak=    3.053 closest distance to " CD1 LEU A 300 " =    1.202
peak=    3.041 closest distance to " O   HOH Z 128 " =    1.367
peak=    3.039 closest distance to " N   GLU A   2 " =    1.212
peak=    3.016 closest distance to " O   HOH Z  57 " =    0.984

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 200         
Filter by distance & map next to the model:
   mapped sites are within: 0.409 - 5.591
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 195 from: 200
   mapped sites are within: 0.720 - 5.591

peak=   -4.585 closest distance to " CD  ARG A  14 " =    3.212
peak=   -4.509 closest distance to " O   HOH Z 290 " =    1.090
peak=   -4.384 closest distance to " O   PRO A 198 " =    1.337
peak=   -4.366 closest distance to " CG  MET A 105 " =    0.967
peak=   -4.303 closest distance to " O   HOH Z 377 " =    1.267
peak=   -4.249 closest distance to " O   HOH Z  65 " =    0.902
peak=   -4.180 closest distance to " CB  PRO A 243 " =    2.545
peak=   -4.145 closest distance to " CA  GLY A  98 " =    1.888
peak=   -4.131 closest distance to " O   HOH Z 166 " =    1.135
peak=   -4.120 closest distance to " CG  GLN A  88 " =    0.837
peak=   -4.102 closest distance to " O   HOH Z 385 " =    0.829
peak=   -4.081 closest distance to " O   HOH Z  60 " =    1.722
peak=   -4.041 closest distance to " O   HOH Z  97 " =    1.429
peak=   -4.015 closest distance to " O   HOH Z 409 " =    3.314
peak=   -4.013 closest distance to " OE1 GLN A  88 " =    0.976
peak=   -3.982 closest distance to " OD1 ASN A  39 " =    2.124
peak=   -3.981 closest distance to " O   HOH Z 438 " =    0.800
peak=   -3.972 closest distance to " O   HOH Z 351 " =    1.314
peak=   -3.963 closest distance to " C   ASN A 285 " =    2.227
peak=   -3.952 closest distance to " CD1 LEU A 101 " =    2.413
peak=   -3.930 closest distance to " N   GLN A  58 " =    1.660
peak=   -3.914 closest distance to " O   HOH Z 185 " =    2.174
peak=   -3.899 closest distance to " O   HOH Z 198 " =    2.335
peak=   -3.891 closest distance to " O   HOH Z  76 " =    1.020
peak=   -3.873 closest distance to " OG  SER A  87 " =    1.207
peak=   -3.813 closest distance to " O   HOH Z 266 " =    4.402
peak=   -3.805 closest distance to " O   HOH Z 124 " =    1.117
peak=   -3.799 closest distance to " CB  ALA A 248 " =    1.992
peak=   -3.791 closest distance to " CZ  PHE A  59 " =    1.431
peak=   -3.789 closest distance to " O   HOH Z  52 " =    1.352
peak=   -3.766 closest distance to " OD1 ASN A 301 " =    2.021
peak=   -3.759 closest distance to " O   HOH Z  43 " =    1.624
peak=   -3.753 closest distance to " O   HOH Z  28 " =    1.713
peak=   -3.750 closest distance to " O   HOH Z 372 " =    2.442
peak=   -3.745 closest distance to " O   ALA A   1 " =    1.049
peak=   -3.743 closest distance to " O   HOH Z 231 " =    1.612
peak=   -3.741 closest distance to " O   HOH Z 231 " =    0.778
peak=   -3.737 closest distance to " O   PRO A 243 " =    2.363
peak=   -3.736 closest distance to " CE2 TYR A  30 " =    2.607
peak=   -3.735 closest distance to " CA  ASP A  27 " =    2.305
peak=   -3.727 closest distance to " C   ALA A 158 " =    1.363
peak=   -3.727 closest distance to " OD1 ASP A 191 " =    1.899
peak=   -3.708 closest distance to " CB  CYS A 201 " =    2.383
peak=   -3.702 closest distance to " CZ3 TRP A 123 " =    1.442
peak=   -3.688 closest distance to " CB  PHE A 283 " =    2.580
peak=   -3.683 closest distance to " CG  ASP A 231 " =    0.772
peak=   -3.682 closest distance to " O   HOH Z 278 " =    1.138
peak=   -3.656 closest distance to " CD  LYS A 289 " =    2.490
peak=   -3.615 closest distance to " O   HOH Z  13 " =    1.322
peak=   -3.615 closest distance to " O   HOH Z 388 " =    1.880
peak=   -3.612 closest distance to " O   HOH Z  88 " =    2.381
peak=   -3.596 closest distance to " CD  ARG A 156 " =    1.885
peak=   -3.588 closest distance to " N   HIS A 115 " =    2.109
peak=   -3.586 closest distance to " O   HOH Z 137 " =    1.235
peak=   -3.583 closest distance to " N   THR A 157 " =    1.548
peak=   -3.581 closest distance to " CD2 TYR A 293 " =    1.968
peak=   -3.566 closest distance to " O   HOH Z 337 " =    0.973
peak=   -3.565 closest distance to " OG  SER A  26 " =    0.932
peak=   -3.562 closest distance to " C   HIS A 108 " =    1.215
peak=   -3.556 closest distance to " N   GLN A 122 " =    1.510
peak=   -3.543 closest distance to " O   HOH Z 298 " =    1.032
peak=   -3.539 closest distance to " CD1 LEU A 255 " =    2.922
peak=   -3.538 closest distance to " NH2 ARG A  79 " =    1.878
peak=   -3.536 closest distance to " CG  ARG A 219 " =    2.330
peak=   -3.535 closest distance to " ND2 ASN A  45 " =    1.028
peak=   -3.530 closest distance to " CB  ALA A 291 " =    2.169
peak=   -3.528 closest distance to " CE  LYS A  76 " =    2.906
peak=   -3.525 closest distance to " O   HOH Z 298 " =    2.490
peak=   -3.514 closest distance to " O   HOH Z  51 " =    0.958
peak=   -3.502 closest distance to " CA  GLY A 241 " =    2.125
peak=   -3.480 closest distance to " O   HOH Z 213 " =    1.057
peak=   -3.471 closest distance to " O   VAL A  67 " =    2.600
peak=   -3.468 closest distance to " CB  ASP A 132 " =    2.265
peak=   -3.467 closest distance to " N   ALA A   1 " =    1.158
peak=   -3.459 closest distance to " OD1 ASN A 148 " =    1.729
peak=   -3.458 closest distance to " O   HOH Z  24 " =    1.282
peak=   -3.453 closest distance to " OG  SER A 245 " =    1.024
peak=   -3.451 closest distance to " O   VAL A 189 " =    2.415
peak=   -3.444 closest distance to " OG BSER A 134 " =    1.347
peak=   -3.442 closest distance to " O   HOH Z 384 " =    3.068
peak=   -3.441 closest distance to " O   HOH Z 152 " =    4.814
peak=   -3.431 closest distance to " CD1 TRP A 179 " =    1.007
peak=   -3.426 closest distance to " ND2 ASN A 249 " =    2.379
peak=   -3.426 closest distance to " OXT GLY A 302 " =    3.027
peak=   -3.426 closest distance to " CA  GLY A 133 " =    1.947
peak=   -3.419 closest distance to " O   GLN A 194 " =    1.304
peak=   -3.412 closest distance to " O   HOH Z 426 " =    2.098
peak=   -3.405 closest distance to " O   HOH Z 250 " =    1.392
peak=   -3.397 closest distance to " N   ARG A  14 " =    1.052
peak=   -3.393 closest distance to " O   PRO A 163 " =    1.863
peak=   -3.391 closest distance to " CD2 LEU A 237 " =    2.767
peak=   -3.390 closest distance to " C   ARG A 190 " =    1.112
peak=   -3.386 closest distance to " O   ALA A 180 " =    1.234
peak=   -3.383 closest distance to " O   HOH Z 111 " =    0.885
peak=   -3.379 closest distance to " O   HOH Z 234 " =    4.220
peak=   -3.379 closest distance to " CA  GLY A 203 " =    2.173
peak=   -3.369 closest distance to " O   ALA A 161 " =    1.739
peak=   -3.367 closest distance to " CG  PRO A 163 " =    2.396
peak=   -3.361 closest distance to " CD2 LEU A 237 " =    2.399
peak=   -3.358 closest distance to " O   HOH Z 390 " =    2.424
peak=   -3.353 closest distance to " OD2 ASP A 171 " =    1.796
peak=   -3.347 closest distance to " O   VAL A 197 " =    1.617
peak=   -3.347 closest distance to " O   HOH Z 432 " =    3.754
peak=   -3.347 closest distance to " CD  LYS A 166 " =    2.363
peak=   -3.341 closest distance to " OG BSER A 134 " =    1.654
peak=   -3.340 closest distance to " OG  SER A  97 " =    2.106
peak=   -3.329 closest distance to " O   TRP A  70 " =    1.398
peak=   -3.328 closest distance to " O   SER A  22 " =    2.692
peak=   -3.320 closest distance to " O   HOH Z 247 " =    1.672
peak=   -3.317 closest distance to " OG ASER A 134 " =    1.164
peak=   -3.317 closest distance to " O   HOH Z 211 " =    1.683
peak=   -3.315 closest distance to " O   HOH Z  39 " =    1.411
peak=   -3.313 closest distance to " OG1 THR A 279 " =    1.359
peak=   -3.313 closest distance to " CE  LYS A 166 " =    1.035
peak=   -3.313 closest distance to " O   ARG A 145 " =    1.434
peak=   -3.309 closest distance to " NH2AARG A 275 " =    5.583
peak=   -3.307 closest distance to " OE1 GLN A  77 " =    1.951
peak=   -3.306 closest distance to " O   HOH Z  71 " =    0.790
peak=   -3.301 closest distance to " CG  GLN A 223 " =    2.145
peak=   -3.297 closest distance to " O   ASN A 301 " =    1.361
peak=   -3.297 closest distance to " CB  ALA A   7 " =    1.934
peak=   -3.295 closest distance to " C   LEU A 143 " =    1.356
peak=   -3.289 closest distance to " CB  ASP A  27 " =    2.430
peak=   -3.286 closest distance to " O   SER A  62 " =    2.368
peak=   -3.283 closest distance to " O   HOH Z 211 " =    0.958
peak=   -3.282 closest distance to " O   ILE A  49 " =    1.604
peak=   -3.279 closest distance to " O   HOH Z 143 " =    2.194
peak=   -3.274 closest distance to " CA  SER A 146 " =    2.279
peak=   -3.272 closest distance to " O   HOH Z 275 " =    1.596
peak=   -3.265 closest distance to " N   ALA A  43 " =    2.326
peak=   -3.265 closest distance to " O   HOH Z 410 " =    2.286
peak=   -3.265 closest distance to " CG1BVAL A  41 " =    2.831
peak=   -3.256 closest distance to " CE2 TYR A 186 " =    1.833
peak=   -3.256 closest distance to " CE  MET A  93 " =    1.079
peak=   -3.253 closest distance to " O   HOH Z 417 " =    2.801
peak=   -3.246 closest distance to " CD  GLN A 223 " =    1.272
peak=   -3.243 closest distance to " O   VAL A 174 " =    2.122
peak=   -3.239 closest distance to " OE1 GLN A  58 " =    2.746
peak=   -3.238 closest distance to " NE  ARG A  36 " =    1.968
peak=   -3.236 closest distance to " O   HOH Z 317 " =    2.428
peak=   -3.236 closest distance to " O   HOH Z 205 " =    0.934
peak=   -3.232 closest distance to " O   HOH Z  20 " =    2.543
peak=   -3.231 closest distance to " O   HOH Z  90 " =    2.636
peak=   -3.229 closest distance to " CD  GLN A  58 " =    1.128
peak=   -3.217 closest distance to " CD  GLU A 152 " =    0.771
peak=   -3.215 closest distance to " O   HOH Z  37 " =    2.170
peak=   -3.213 closest distance to " CE1 TYR A 169 " =    2.517
peak=   -3.211 closest distance to " CG1 ILE A  20 " =    2.474
peak=   -3.208 closest distance to " CB  PHE A 192 " =    1.622
peak=   -3.204 closest distance to " O   VAL A 153 " =    2.344
peak=   -3.202 closest distance to " O   HOH Z 404 " =    1.039
peak=   -3.201 closest distance to " O   HOH Z 222 " =    1.236
peak=   -3.197 closest distance to " O   HOH Z 111 " =    2.279
peak=   -3.193 closest distance to " N   LYS A 166 " =    1.862
peak=   -3.192 closest distance to " N   VAL A  72 " =    1.467
peak=   -3.190 closest distance to " O   VAL A  67 " =    2.696
peak=   -3.186 closest distance to " OG  SER A   3 " =    1.525
peak=   -3.186 closest distance to " O   HOH Z 139 " =    2.906
peak=   -3.176 closest distance to " O   HOH Z 414 " =    1.562
peak=   -3.169 closest distance to " O   HOH Z 409 " =    5.591
peak=   -3.166 closest distance to " N   ALA A   1 " =    3.061
peak=   -3.161 closest distance to " O   HOH Z  22 " =    2.524
peak=   -3.158 closest distance to " O   HOH Z 221 " =    1.746
peak=   -3.157 closest distance to " O   HOH Z 318 " =    1.480
peak=   -3.150 closest distance to " NE BARG A 102 " =    2.226
peak=   -3.140 closest distance to " O   HOH Z 209 " =    2.690
peak=   -3.132 closest distance to " CB  ASN A  39 " =    1.996
peak=   -3.132 closest distance to " CZ  ARG A 259 " =    0.873
peak=   -3.127 closest distance to " O   HOH Z 140 " =    4.516
peak=   -3.125 closest distance to " O   HOH Z   2 " =    1.137
peak=   -3.125 closest distance to " N   ARG A  36 " =    1.652
peak=   -3.124 closest distance to " O   SER A  95 " =    1.163
peak=   -3.122 closest distance to " CZ2 TRP A 179 " =    2.314
peak=   -3.118 closest distance to " N   MET A 188 " =    1.860
peak=   -3.115 closest distance to " O   HOH Z 102 " =    1.849
peak=   -3.115 closest distance to " CE2 TYR A 116 " =    3.000
peak=   -3.113 closest distance to " CG  TRP A 266 " =    1.380
peak=   -3.113 closest distance to " CZ  TYR A 169 " =    1.769
peak=   -3.105 closest distance to " O   VAL A 197 " =    1.065
peak=   -3.101 closest distance to " OD1 ASN A 170 " =    2.186
peak=   -3.100 closest distance to " O   HOH Z 198 " =    1.533
peak=   -3.094 closest distance to " CD1 LEU A   5 " =    2.436
peak=   -3.088 closest distance to " NH1BARG A 145 " =    3.829
peak=   -3.079 closest distance to " O   HOH Z 322 " =    0.720
peak=   -3.077 closest distance to " CB  CYS A 254 " =    2.086
peak=   -3.073 closest distance to " N   GLN A  88 " =    1.787
peak=   -3.067 closest distance to " CG  GLN A 223 " =    1.331
peak=   -3.063 closest distance to " O   HOH Z 388 " =    1.672
peak=   -3.063 closest distance to " O   ILE A 109 " =    2.585
peak=   -3.061 closest distance to " OG  SER A 206 " =    1.795
peak=   -3.043 closest distance to " OG1 THR A   4 " =    1.837
peak=   -3.042 closest distance to " OE1 GLN A 183 " =    1.422
peak=   -3.040 closest distance to " N   ASP A 171 " =    2.452
peak=   -3.039 closest distance to " O   HOH Z 212 " =    0.872
peak=   -3.031 closest distance to " C   SER A 135 " =    1.294

================= 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    :  0.4766 0.4799   6.281806e+00   6.280780e+00
   1_bss:  0.4691 0.4735   6.279281e+00   6.272143e+00
   1_xyz:  0.3728 0.4067   6.135360e+00   6.186812e+00
   1_adp:  0.3379 0.4181   6.088382e+00   6.199451e+00
   1_occ:  0.3373 0.4177   6.087326e+00   6.198586e+00
   2_bss:  0.3374 0.4173   6.088539e+00   6.197714e+00
   2_xyz:  0.2800 0.3577   5.943792e+00   6.096501e+00
   2_adp:  0.2691 0.3443   5.917862e+00   6.073817e+00
   2_occ:  0.2690 0.3443   5.917509e+00   6.073667e+00
   3_bss:  0.2695 0.3435   5.917045e+00   6.073370e+00
   3_xyz:  0.2166 0.2874   5.732092e+00   5.921276e+00
   3_adp:  0.2009 0.2689   5.668353e+00   5.869275e+00
   3_occ:  0.2008 0.2683   5.667029e+00   5.867528e+00
   4_bss:  0.2008 0.2672   5.666455e+00   5.865680e+00
   4_xyz:  0.1531 0.2059   5.414369e+00   5.644036e+00
   4_adp:  0.1392 0.1903   5.330545e+00   5.567455e+00
   4_occ:  0.1390 0.1898   5.328934e+00   5.565776e+00
   5_bss:  0.1390 0.1891   5.326571e+00   5.563617e+00
   5_xyz:  0.1230 0.1714   5.219245e+00   5.466997e+00
   5_adp:  0.1203 0.1649   5.194008e+00   5.436331e+00
   5_occ:  0.1202 0.1646   5.193039e+00   5.435739e+00
   5_bss:  0.1201 0.1646   5.192968e+00   5.435735e+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:  0.335  30.152  -1.141   1.338   0.788   0.000   0.000   0.000
   1_xyz:  0.335  30.152  -1.141   1.338   0.788   0.000   0.000   0.000
   1_adp:  0.335  30.152  -1.141   1.338   0.788   0.000   0.000   0.000
   1_occ:  0.335  30.152  -1.141   1.338   0.788   0.000   0.000   0.000
   2_bss:  0.349  56.213  -0.787  -0.045   0.166  -0.000   0.000   0.000
   2_xyz:  0.349  56.213  -0.787  -0.045   0.166  -0.000   0.000   0.000
   2_adp:  0.349  56.213  -0.787  -0.045   0.166  -0.000   0.000   0.000
   2_occ:  0.349  56.213  -0.787  -0.045   0.166  -0.000   0.000   0.000
   3_bss:  0.345  56.213  -0.765  -0.696  -0.131  -0.000  -0.000  -0.000
   3_xyz:  0.345  56.213  -0.765  -0.696  -0.131  -0.000  -0.000  -0.000
   3_adp:  0.345  56.213  -0.765  -0.696  -0.131  -0.000  -0.000  -0.000
   3_occ:  0.345  56.213  -0.765  -0.696  -0.131  -0.000  -0.000  -0.000
   4_bss:  0.345  56.213  -1.586  -1.976  -1.093  -0.000  -0.000  -0.000
   4_xyz:  0.345  56.213  -1.586  -1.976  -1.093  -0.000  -0.000  -0.000
   4_adp:  0.345  56.213  -1.586  -1.976  -1.093  -0.000  -0.000  -0.000
   4_occ:  0.345  56.213  -1.586  -1.976  -1.093  -0.000  -0.000  -0.000
   5_bss:  0.321  48.327  -1.978  -2.588  -1.589  -0.000  -0.000  -0.000
   5_xyz:  0.321  48.327  -1.978  -2.588  -1.589  -0.000  -0.000  -0.000
   5_adp:  0.321  48.327  -1.978  -2.588  -1.589  -0.000  -0.000  -0.000
   5_occ:  0.321  48.327  -1.978  -2.588  -1.589  -0.000  -0.000  -0.000
   5_bss:  0.321  48.275  -2.031  -2.657  -1.706  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  60.486 0.3868  0.5292    74294.190
   1_bss:  59.529 0.3975  0.5541    71274.116
   1_xyz:  45.745 0.5729  0.7802    48549.716
   1_adp:  47.156 0.5544  0.7646    50065.191
   1_occ:  47.145 0.5544  0.7641    49973.918
   2_bss:  46.995 0.5563  0.7539    49790.872
   2_xyz:  38.686 0.6566  0.8758    34993.243
   2_adp:  36.483 0.6834  0.8952    32635.798
   2_occ:  36.492 0.6833  0.8945    32622.943
   3_bss:  36.386 0.6843  0.8852    32408.335
   3_xyz:  29.013 0.7683  0.9710    21483.921
   3_adp:  26.517 0.7959  0.9827    18719.692
   3_occ:  26.453 0.7966  0.9829    18620.128
   4_bss:  26.358 0.7974  0.9480    18460.169
   4_xyz:  20.014 0.8608  0.9922    10908.168
   4_adp:  17.909 0.8813  0.9968     9295.698
   4_occ:  17.849 0.8818  0.9967     9230.022
   5_bss:  17.786 0.8823  0.9784     9132.060
   5_xyz:  15.448 0.9026  0.9878     7229.853
   5_adp:  14.629 0.9099  0.9887     6800.767
   5_occ:  14.604 0.9102  0.9886     6776.552
   5_bss:  14.601 0.9102  0.9838     6776.388
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.108   1.8068e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.108   1.8068e-01
   1_xyz:   1.476  0.011  0.099 15.767  0.005  4.105   1.1813e-01
   1_adp:   1.476  0.011  0.099 15.767  0.005  4.105   1.1813e-01
   1_occ:   1.476  0.011  0.099 15.767  0.005  4.105   1.1813e-01
   2_bss:   1.476  0.011  0.099 15.767  0.005  4.105   1.1813e-01
   2_xyz:   1.176  0.008  0.073 14.401  0.005  4.105   7.6267e-02
   2_adp:   1.176  0.008  0.073 14.401  0.005  4.105   7.6267e-02
   2_occ:   1.176  0.008  0.073 14.401  0.005  4.105   7.6267e-02
   3_bss:   1.176  0.008  0.073 14.401  0.005  4.105   7.6267e-02
   3_xyz:   0.993  0.007  0.067 14.046  0.004  4.108   5.9510e-02
   3_adp:   0.993  0.007  0.067 14.046  0.004  4.108   5.9510e-02
   3_occ:   0.993  0.007  0.067 14.046  0.004  4.108   5.9510e-02
   4_bss:   0.993  0.007  0.067 14.046  0.004  4.108   5.9510e-02
   4_xyz:   1.036  0.007  0.074 14.223  0.004  4.106   6.2482e-02
   4_adp:   1.036  0.007  0.074 14.223  0.004  4.106   6.2482e-02
   4_occ:   1.036  0.007  0.074 14.223  0.004  4.106   6.2482e-02
   5_bss:   1.036  0.007  0.074 14.223  0.004  4.106   6.2482e-02
   5_xyz:   0.986  0.006  0.070 14.441  0.004  4.110   5.7530e-02
   5_adp:   0.986  0.006  0.070 14.441  0.004  4.110   5.7530e-02
   5_occ:   0.986  0.006  0.070 14.441  0.004  4.110   5.7530e-02
   5_bss:   0.986  0.006  0.070 14.441  0.004  4.110   5.7530e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.462   2.3894e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.462   2.3894e-01
   1_xyz:  10.283  0.088  0.451 87.630  0.026  1.993   9.5679e-02
   1_adp:  10.283  0.088  0.451 87.630  0.026  1.993   9.5679e-02
   1_occ:  10.283  0.088  0.451 87.630  0.026  1.993   9.5679e-02
   2_bss:  10.283  0.088  0.451 87.630  0.026  1.993   9.5679e-02
   2_xyz:   8.364  0.054  0.214 85.164  0.057  2.302   1.3417e-01
   2_adp:   8.364  0.054  0.214 85.164  0.057  2.302   1.3417e-01
   2_occ:   8.364  0.054  0.214 85.164  0.057  2.302   1.3417e-01
   3_bss:   8.364  0.054  0.214 85.164  0.057  2.302   1.3417e-01
   3_xyz:   8.121  0.068  0.264 81.822  0.023  2.272   6.4250e-02
   3_adp:   8.121  0.068  0.264 81.822  0.023  2.272   6.4250e-02
   3_occ:   8.121  0.068  0.264 81.822  0.023  2.272   6.4250e-02
   4_bss:   8.121  0.068  0.264 81.822  0.023  2.272   6.4250e-02
   4_xyz:   7.500  0.050  0.231 80.803  0.027  2.262   8.0422e-02
   4_adp:   7.500  0.050  0.231 80.803  0.027  2.262   8.0422e-02
   4_occ:   7.500  0.050  0.231 80.803  0.027  2.262   8.0422e-02
   5_bss:   7.500  0.050  0.231 80.803  0.027  2.262   8.0422e-02
   5_xyz:   7.874  0.048  0.230 84.838  0.026  2.287   4.9743e-02
   5_adp:   7.874  0.048  0.230 84.838  0.026  2.287   4.9743e-02
   5_occ:   7.874  0.048  0.230 84.838  0.026  2.287   4.9743e-02
   5_bss:   7.874  0.048  0.230 84.838  0.026  2.287   4.9743e-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: 100.34   0.00  19.56  85.72   0.00  16.34 100.34   0.00  37.09
   1_occ: 100.34   0.00  19.56  85.72   0.00  16.34 100.34   0.00  37.09
   2_bss: 100.34   0.00  19.56  85.72   0.00  16.34 100.34   0.00  37.09
   2_xyz: 100.34   0.00  19.56  85.72   0.00  16.34 100.34   0.00  37.09
   2_adp: 101.53   0.00  18.88  87.78   0.00  15.47 101.53   0.00  37.45
   2_occ: 101.53   0.00  18.88  87.78   0.00  15.47 101.53   0.00  37.45
   3_bss: 101.53   0.00  18.88  87.78   0.00  15.47 101.53   0.00  37.45
   3_xyz: 101.53   0.00  18.88  87.78   0.00  15.47 101.53   0.00  37.45
   3_adp:  95.66   1.30  18.12  87.04   1.30  13.92  95.66   3.84  41.03
   3_occ:  95.66   1.30  18.12  87.04   1.30  13.92  95.66   3.84  41.03
   4_bss:  95.66   1.30  18.12  87.04   1.30  13.92  95.66   3.84  41.03
   4_xyz:  95.66   1.30  18.12  87.04   1.30  13.92  95.66   3.84  41.03
   4_adp:  91.55   1.16  17.79  91.55   1.16  13.16  89.35   6.68  43.00
   4_occ:  91.55   1.16  17.79  91.55   1.16  13.16  89.35   6.68  43.00
   5_bss:  91.55   1.16  17.79  91.55   1.16  13.16  89.35   6.68  43.00
   5_xyz:  91.55   1.16  17.79  91.55   1.16  13.16  89.35   6.68  43.00
   5_adp:  91.72   1.47  17.20  91.72   1.47  12.90  89.74   6.52  40.58
   5_occ:  91.72   1.47  17.20  91.72   1.47  12.90  89.74   6.52  40.58
   5_bss:  91.66   1.42  17.14  91.66   1.42  12.85  89.69   6.46  40.53
------------------------------------------------------------------------
 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:    1.849    0.025    0.321
   1_adp:    1.849    0.025    0.321
   1_occ:    1.849    0.025    0.321
   2_bss:    1.849    0.025    0.321
   2_xyz:    1.405    0.029    0.469
   2_adp:    1.405    0.029    0.469
   2_occ:    1.405    0.029    0.469
   3_bss:    1.405    0.029    0.469
   3_xyz:    1.404    0.020    0.617
   3_adp:    1.404    0.020    0.617
   3_occ:    1.404    0.020    0.617
   4_bss:    1.404    0.020    0.617
   4_xyz:    1.568    0.037    0.752
   4_adp:    1.568    0.037    0.752
   4_occ:    1.568    0.037    0.752
   5_bss:    1.568    0.037    0.752
   5_xyz:    1.618    0.074    0.781
   5_adp:    1.618    0.074    0.781
   5_occ:    1.618    0.074    0.781
   5_bss:    1.618    0.074    0.781
------------------------------------------------------------------------

CPU time actual refinement: 353.41


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_980/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_980/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_980/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_980/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_980/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 353.26 
  Macro-tasks:
    bulk solvent and scale       = 38.50  
    individual site refinement   = 149.88 
    weights calculation          = 30.43  
    collect and process          = 6.55   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 225.49 
  Micro-tasks:
    mask                            = 2.48   
    f_calc                          = 116.97 
    alpha_beta                      = 8.30   
    target                          = 1.19   
    gradients_wrt_atomic_parameters = 124.76 
    fmodel                         = 6.69   
    r_factors                      = 0.27   
    phase_errors                   = 10.32  
    foms                           = 0.27   
    TOTAL for micro-tasks          = 271.25 
NUMBER OF MASK CALCS=  5
Time per interpreted Python bytecode instruction: 5.018 micro seconds
Total CPU time: 6.11 minutes
from_scatterers_fft:    638 calls, 116.63 s
gradients_fft:          583 calls, 111.49 s

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

# Date 2008-01-16 Time 06:07:43 PST -0800 (1200492463.23 s)
Start R-work = 0.4766, R-free = 0.4799 (no bulk solvent and anisotropic scale)
Final R-work = 0.1444, R-free = 0.1867 (no bulk solvent and anisotropic scale)

Start R-work = 0.4691, R-free = 0.4735
Final R-work = 0.1201, R-free = 0.1646