# Date 2008-01-16 Time 05:35:42 PST -0800 (1200490542.45 s)
#phil __OFF__

Command line arguments: "../794.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 25912
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 794

-------------------------------------------------------------------------------
  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: (70.6012, 47.1647, 85.0941, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.28, 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: (70.6012, 47.1647, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9858 1.97123
Completeness in resolution range: 0.950599
Completeness with d_max=infinity: 0.947702

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  14.9858
                             d_min =   1.9712

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 47.1647, 85.0941, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 14.9858 1.97123
Completeness in resolution range: 0.950599
Completeness with d_max=infinity: 0.947702

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 14.9863 -  4.2183 [2166/2195]  1952   214   9.9%
  bin  2:  4.2183 -  3.3606 [2071/2090]  1862   209  10.1%
  bin  3:  3.3606 -  2.9394 [2056/2076]  1850   206  10.0%
  bin  4:  2.9394 -  2.6723 [2044/2069]  1845   199   9.7%
  bin  5:  2.6723 -  2.4817 [2027/2046]  1819   208  10.3%
  bin  6:  2.4817 -  2.3360 [2007/2053]  1806   201  10.0%
  bin  7:  2.3360 -  2.2194 [1983/2016]  1784   199  10.0%
  bin  8:  2.2194 -  2.1230 [2004/2040]  1805   199   9.9%
  bin  9:  2.1230 -  2.0415 [1988/2017]  1788   200  10.1%
  bin 10:  2.0415 -  1.9712 [1243/2005]  1119   124  10.0%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_794/model_refine_data.mtz


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

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

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

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.14 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.81 -     2.42: 23
        2.42 -     3.04: 2194
        3.04 -     3.66: 4697
        3.66 -     4.28: 9023
        4.28 -     4.90: 12427
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z 100 " - " O   HOH Z 352 "  1.908 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z 113 " - " O   HOH Z 350 "  1.954 3.040 -x+1/2,-y+1,z+1/2
  " O   HOH Z  70 " - " O   HOH Z 294 "  2.169 3.040 -x+1/2,-y+1,z+1/2
  " NH2 ARG A 259 " - " O   HOH Z   3 "  2.180 3.120 -x,y-1/2,-z+1/2
  ... (remaining 28359 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_794/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_794/model_refine_001.geo

CPU time processing inputs: 9.23


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

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

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 47.16465 85.09415 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


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


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


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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3078   r_free= 0.3072   ksol= 0.00   Bsol= 0.00   scale= 0.980    |
|                                                                             |
| 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:   0.36 A                  |
| x-ray target function (ml) for work reflections: 5.999625                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9863 -  4.7050 0.99   1405  155 0.2736 0.2755      6.3254      6.3007|
|  2:  4.7050 -  3.7538 0.99   1358  148 0.2348 0.2258      6.3621      6.3285|
|  3:  3.7538 -  3.2850 0.99   1325  153 0.2605 0.2633      6.2536      6.3722|
|  4:  3.2850 -  2.9873 0.99   1324  148 0.2777 0.2862      6.1543      6.1304|
|  5:  2.9873 -  2.7746 0.99   1309  144 0.2978 0.2751      6.0252      6.0396|
|  6:  2.7746 -  2.6119 0.98   1301  144 0.3289 0.3250      5.9899       5.925|
|  7:  2.6119 -  2.4817 0.99   1306  144 0.3240 0.2748      5.9794       5.883|
|  8:  2.4817 -  2.3741 0.98   1288  144 0.3403 0.3511      5.9164      5.9776|
|  9:  2.3741 -  2.2831 0.98   1288  146 0.3487 0.3503       5.906      5.8608|
| 10:  2.2831 -  2.2045 0.98   1280  136 0.3547 0.4053      5.8695      5.9996|
| 11:  2.2045 -  2.1358 0.99   1278  143 0.3578 0.3864      5.8216      5.9426|
| 12:  2.1358 -  2.0749 0.98   1274  142 0.3620 0.3826      5.7769      5.8276|
| 13:  2.0749 -  2.0204 0.97   1272  137 0.3672 0.3374      5.6866      5.6208|
| 14:  2.0204 -  1.9712 0.49    622   75 0.4100 0.4120      5.7071      5.6516|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9863 -  4.7050  1405   155  0.80  25.13   0.87     0.81      39928.20|
|  2:  4.7050 -  3.7538  1358   148  0.85  21.43   0.98     0.92      41537.63|
|  3:  3.7538 -  3.2850  1325   153  0.82  24.71   1.00     0.96      39666.19|
|  4:  3.2850 -  2.9873  1324   148  0.80  26.80   1.01     0.96      34238.52|
|  5:  2.9873 -  2.7746  1309   144  0.75  30.75   1.00     0.94      28550.96|
|  6:  2.7746 -  2.6119  1301   144  0.74  31.92   1.01     0.93      24773.35|
|  7:  2.6119 -  2.4817  1306   144  0.75  30.89   1.01     0.94      22744.16|
|  8:  2.4817 -  2.3741  1288   144  0.72  33.90   1.01     0.94      22529.75|
|  9:  2.3741 -  2.2831  1288   146  0.71  34.96   1.05     0.91      21661.79|
| 10:  2.2831 -  2.2045  1280   136  0.67  38.15   1.05     0.90      23038.34|
| 11:  2.2045 -  2.1358  1278   143  0.67  38.53   1.06     0.91      21695.59|
| 12:  2.1358 -  2.0749  1274   142  0.66  39.28   1.06     0.95      21330.29|
| 13:  2.0749 -  2.0204  1272   137  0.65  40.19   1.04     0.91      17840.35|
| 14:  2.0204 -  1.9712   622    75  0.65  40.48   1.02     0.84      15307.03|
|alpha:            min =        0.81 max =            0.96 mean =         0.92|
|beta:             min =    15307.03 max =        41537.63 mean =     27409.38|
|figures of merit: min =        0.00 max =            1.00 mean =         0.74|
|phase err.(work): min =        0.00 max =           89.99 mean =        32.21|
|phase err.(test): min =        0.00 max =           89.91 mean =        32.02|
|-----------------------------------------------------------------------------|

============================== 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 = 4.535448              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.335   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.665491              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.047   (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 |  1.806 -  2.115:        3 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.115 -  2.424:       20 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.424 -  2.734:      193 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.734 -  3.043:     2001 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.043 -  3.353:     1874 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.353 -  3.662:     2823 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.662 -  3.972:     4649 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.972 -  4.281:     4374 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.281 -  4.591:     5684 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.591 -  4.900:     6743 |
|-----------------------------------------------------------------------------|
|-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 |        0.164 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.113    4.900  1.806 |       0.198 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.873)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

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

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3078   r_free= 0.3072   ksol= 0.00   Bsol= 0.00   scale= 0.980    |
|                                                                             |
| 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:   0.36 A                  |
| x-ray target function (ml) for work reflections: 5.999625                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2933   r_free= 0.2905   ksol= 0.32   Bsol= 39.28   scale= 0.981   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.62,-1.74,1.16,-0.00,0.00,0.00); trace/3= -1.07                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 5.979166                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.841731              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.355   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.325402              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.965   (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2933      final r-factor (work) = 0.1673          |
| start r-factor (free) = 0.2905      final r-factor (free) = 0.1892          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.6626 = 3.84 * 0.50 * 5.9864 + 1.00 * 0.1635                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 10.9785 = 3.84 * 0.50 * 5.6825 + 1.00 * 0.0632                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1673      final r-factor (work) = 0.1527          |
| start r-factor (free) = 0.1892      final r-factor (free) = 0.1945          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8552 = 0.33 * 1.00 * 5.6825 + 1.00 * 0.0061                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7607 = 0.33 * 1.00 * 5.3851 + 1.00 * 0.0083                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 25     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.873)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    76.75   17.05    None  None   None       |
|    all(noH): 2823   0      0.00    76.75   17.05    None  None   None       |
|    Sol.    : 438    0      6.95    70.25   38.62    None  None   None       |
|    Mac.    : 2385   0      0.00    76.75   13.09    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   7.675:  437   |   5:    38.375 -  46.049:  129        |
|      1:     7.675 -  15.350: 1403   |   6:    46.049 -  53.724:   97        |
|      2:    15.350 -  23.025:  431   |   7:    53.724 -  61.399:   46        |
|      3:    23.025 -  30.700:  143   |   8:    61.399 -  69.074:   25        |
|      4:    30.700 -  38.375:  109   |   9:    69.074 -  76.749:    3        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1527 r_free = 0.1945             target_work(ml) = 5.395         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1523 r_free = 0.1948             target_work(ml) = 5.394         |
| occupancies: max = 1.00  min = 0.17   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1523   r_free= 0.1948   ksol= 0.32   Bsol= 39.28   scale= 1.025   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.62,-1.74,1.16,-0.00,0.00,0.00); trace/3= -1.07                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.394174                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1509   r_free= 0.1922   ksol= 0.32   Bsol= 47.21   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.81,-2.36,-1.19,-0.00,-0.00,-0.00); trace/3= -2.12                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.387531                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.953050              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 104.321  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.153906              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 131.976  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1509      final r-factor (work) = 0.1230          |
| start r-factor (free) = 0.1922      final r-factor (free) = 0.1616          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.3323 = 1.95 * 0.50 * 5.3958 + 1.00 * 0.0632                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.2257 = 1.95 * 0.50 * 5.2984 + 1.00 * 0.0516                               |
|-----------------------------------------------------------------------------|
| 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) = 0.1197          |
| start r-factor (free) = 0.1616      final r-factor (free) = 0.1579          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.8238 = 0.15 * 1.00 * 5.2984 + 1.00 * 0.0083                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.8066 = 0.15 * 1.00 * 5.1959 + 1.00 * 0.0069                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.873)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      2.29    75.92   16.72    None  None   None       |
|    all(noH): 2823   0      2.29    75.92   16.72    None  None   None       |
|    Sol.    : 438    0      5.36    68.01   37.35    None  None   None       |
|    Mac.    : 2385   0      2.29    75.92   12.94    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:     2.289 -   9.652:  877   |   5:    39.106 -  46.469:  116        |
|      1:     9.652 -  17.016: 1149   |   6:    46.469 -  53.832:   86        |
|      2:    17.016 -  24.379:  289   |   7:    53.832 -  61.196:   40        |
|      3:    24.379 -  31.742:  132   |   8:    61.196 -  68.559:   14        |
|      4:    31.742 -  39.106:  118   |   9:    68.559 -  75.923:    2        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1197 r_free = 0.1579             target_work(ml) = 5.181         |
| occupancies: max = 1.00  min = 0.17   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1196 r_free = 0.1577             target_work(ml) = 5.181         |
| occupancies: max = 1.00  min = 0.11   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1196   r_free= 0.1577   ksol= 0.32   Bsol= 47.21   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.81,-2.36,-1.19,-0.00,-0.00,-0.00); trace/3= -2.12                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.180542                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1197   r_free= 0.1575   ksol= 0.32   Bsol= 47.21   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.67,-2.31,-1.64,-0.00,-0.00,-0.00); trace/3= -2.20                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.14 A                  |
| x-ray target function (ml) for work reflections: 5.180628                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.746355              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 136.159  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.367625              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 153.907  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1197      final r-factor (work) = 0.1123          |
| start r-factor (free) = 0.1575      final r-factor (free) = 0.1532          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.5876 = 1.75 * 0.50 * 5.1948 + 1.00 * 0.0516                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.5532 = 1.75 * 0.50 * 5.1518 + 1.00 * 0.0548                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1123      final r-factor (work) = 0.1104          |
| start r-factor (free) = 0.1532      final r-factor (free) = 0.1542          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.9008 = 0.37 * 1.00 * 5.1518 + 1.00 * 0.0069                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8933 = 0.37 * 1.00 * 5.1286 + 1.00 * 0.0079                               |
|-----------------------------------------------------------------------------|
| number of iterations = 19      |    number of function evaluations = 20     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.873)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.54    79.22   16.82    None  None   None       |
|    all(noH): 2823   0      1.54    79.22   16.82    None  None   None       |
|    Sol.    : 438    0      5.61    68.49   38.26    None  None   None       |
|    Mac.    : 2385   0      1.54    79.22   12.88    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:     1.544 -   9.311:  826   |   5:    40.381 -  48.149:  131        |
|      1:     9.311 -  17.079: 1206   |   6:    48.149 -  55.916:   82        |
|      2:    17.079 -  24.846:  296   |   7:    55.916 -  63.684:   37        |
|      3:    24.846 -  32.614:  130   |   8:    63.684 -  71.451:   12        |
|      4:    32.614 -  40.381:   98   |   9:    71.451 -  79.219:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1104 r_free = 0.1542             target_work(ml) = 5.133         |
| occupancies: max = 1.00  min = 0.11   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1103 r_free = 0.1542             target_work(ml) = 5.133         |
| occupancies: max = 1.00  min = 0.09   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1103   r_free= 0.1542   ksol= 0.32   Bsol= 47.21   scale= 0.999   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.67,-2.31,-1.64,-0.00,-0.00,-0.00); trace/3= -2.20                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.132679                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1103   r_free= 0.1541   ksol= 0.32   Bsol= 47.21   scale= 1.001   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.51,-2.20,-1.67,-0.00,-0.00,-0.00); trace/3= -2.13                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.132522                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.339808              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 153.354  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.334850              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 139.289  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1103      final r-factor (work) = 0.1071          |
| start r-factor (free) = 0.1541      final r-factor (free) = 0.1545          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.0547 = 2.34 * 0.50 * 5.1285 + 1.00 * 0.0548                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.0514 = 2.34 * 0.50 * 5.1196 + 1.00 * 0.0620                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1071      final r-factor (work) = 0.1069          |
| start r-factor (free) = 0.1545      final r-factor (free) = 0.1548          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7222 = 0.33 * 1.00 * 5.1196 + 1.00 * 0.0079                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.7215 = 0.33 * 1.00 * 5.1171 + 1.00 * 0.0080                               |
|-----------------------------------------------------------------------------|
| number of iterations = 13      |    number of function evaluations = 14     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.873)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.36    79.77   16.69    None  None   None       |
|    all(noH): 2823   0      1.36    79.77   16.69    None  None   None       |
|    Sol.    : 438    0      6.11    68.40   38.12    None  None   None       |
|    Mac.    : 2385   0      1.36    79.77   12.75    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:     1.358 -   9.200:  832   |   5:    40.565 -  48.406:  124        |
|      1:     9.200 -  17.041: 1199   |   6:    48.406 -  56.247:   83        |
|      2:    17.041 -  24.882:  299   |   7:    56.247 -  64.088:   36        |
|      3:    24.882 -  32.723:  130   |   8:    64.088 -  71.929:   12        |
|      4:    32.723 -  40.565:  103   |   9:    71.929 -  79.771:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1069 r_free = 0.1548             target_work(ml) = 5.119         |
| occupancies: max = 1.00  min = 0.09   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1069 r_free = 0.1548             target_work(ml) = 5.119         |
| occupancies: max = 1.00  min = 0.05   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1069   r_free= 0.1548   ksol= 0.32   Bsol= 47.21   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.51,-2.20,-1.67,-0.00,-0.00,-0.00); trace/3= -2.13                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.118782                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1068   r_free= 0.1549   ksol= 0.32   Bsol= 47.21   scale= 1.002   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.32,-2.02,-1.52,-0.00,-0.00,-0.00); trace/3= -1.95                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.118847                   |
|-----------------------------------------------------------------------------|

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

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.907355              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 165.173  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.887405              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 140.415  (deg)                 |
|-----------------------------------------------------------------------------|


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1068      final r-factor (work) = 0.1079          |
| start r-factor (free) = 0.1549      final r-factor (free) = 0.1559          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.9428 = 1.91 * 0.50 * 5.1179 + 1.00 * 0.0620                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 4.9415 = 1.91 * 0.50 * 5.1232 + 1.00 * 0.0556                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

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


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

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1079      final r-factor (work) = 0.1075          |
| start r-factor (free) = 0.1559      final r-factor (free) = 0.1568          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5543 = 0.89 * 1.00 * 5.1232 + 1.00 * 0.0080                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 4.5573 = 0.89 * 1.00 * 5.1253 + 1.00 * 0.0090                               |
|-----------------------------------------------------------------------------|
| number of iterations = 21      |    number of function evaluations = 22     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.873)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.58    88.94   16.76    None  None   None       |
|    all(noH): 2823   0      0.58    88.94   16.76    None  None   None       |
|    Sol.    : 438    0      5.97    73.39   38.93    None  None   None       |
|    Mac.    : 2385   0      0.58    88.94   12.69    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:     0.576 -   9.412:  940   |   5:    44.756 -  53.592:  108        |
|      1:     9.412 -  18.248: 1171   |   6:    53.592 -  62.428:   68        |
|      2:    18.248 -  27.084:  251   |   7:    62.428 -  71.265:   22        |
|      3:    27.084 -  35.920:  141   |   8:    71.265 -  80.101:    3        |
|      4:    35.920 -  44.756:  114   |   9:    80.101 -  88.937:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1075 r_free = 0.1568             target_work(ml) = 5.130         |
| occupancies: max = 1.00  min = 0.05   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1075 r_free = 0.1568             target_work(ml) = 5.130         |
| occupancies: max = 1.00  min = 0.03   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1075   r_free= 0.1568   ksol= 0.32   Bsol= 47.21   scale= 0.998   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.32,-2.02,-1.52,-0.00,-0.00,-0.00); trace/3= -1.95                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.129723                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9863 -  4.7050 0.99   1405  155 0.0973 0.1251      5.3705      5.5143|
|  2:  4.7050 -  3.7538 0.99   1358  148 0.0832 0.1087      5.4146      5.6033|
|  3:  3.7538 -  3.2850 0.99   1325  153 0.1022 0.1514      5.4468      5.8588|
|  4:  3.2850 -  2.9873 0.99   1324  148 0.1182 0.1586      5.4436      5.5973|
|  5:  2.9873 -  2.7746 0.99   1309  144 0.1245 0.1729      5.2977       5.516|
|  6:  2.7746 -  2.6119 0.98   1301  144 0.1178 0.1853      5.1934      5.4275|
|  7:  2.6119 -  2.4817 0.99   1306  144 0.1186 0.1645      5.1319      5.3964|
|  8:  2.4817 -  2.3741 0.98   1288  144 0.1093 0.1708      5.0399       5.273|
|  9:  2.3741 -  2.2831 0.98   1288  146 0.1122 0.1853      5.0066       5.317|
| 10:  2.2831 -  2.2045 0.98   1280  136 0.1079 0.1680      4.9442       5.205|
| 11:  2.2045 -  2.1358 0.99   1278  143 0.1099 0.1783      4.9226      5.2957|
| 12:  2.1358 -  2.0749 0.98   1274  142 0.1026 0.1595      4.8431      5.0869|
| 13:  2.0749 -  2.0204 0.97   1272  137 0.1116 0.1784      4.7854       5.088|
| 14:  2.0204 -  1.9712 0.49    622   75 0.1026 0.1714      4.6681       4.911|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9863 -  4.7050  1405   155  0.94   8.79   0.98     0.95       6855.67|
|  2:  4.7050 -  3.7538  1358   148  0.95   7.77   1.01     1.00       8617.18|
|  3:  3.7538 -  3.2850  1325   153  0.94  11.15   1.02     1.02      10055.22|
|  4:  3.2850 -  2.9873  1324   148  0.92  13.82   1.01     0.99      10497.63|
|  5:  2.9873 -  2.7746  1309   144  0.90  15.84   0.99     0.96       8104.26|
|  6:  2.7746 -  2.6119  1301   144  0.90  16.05   0.98     0.96       7053.06|
|  7:  2.6119 -  2.4817  1306   144  0.91  14.87   0.99     0.96       5860.66|
|  8:  2.4817 -  2.3741  1288   144  0.91  15.23   0.99     0.97       5307.34|
|  9:  2.3741 -  2.2831  1288   146  0.91  15.07   0.99     0.96       4793.60|
| 10:  2.2831 -  2.2045  1280   136  0.90  15.57   0.99     0.95       4376.55|
| 11:  2.2045 -  2.1358  1278   143  0.90  16.24   0.99     0.96       4319.22|
| 12:  2.1358 -  2.0749  1274   142  0.92  14.64   0.99     0.97       3817.64|
| 13:  2.0749 -  2.0204  1272   137  0.90  16.53   1.00     0.99       3427.87|
| 14:  2.0204 -  1.9712   622    75  0.91  15.34   0.97     0.94       2669.95|
|alpha:            min =        0.94 max =            1.02 mean =         0.97|
|beta:             min =     2669.95 max =        10497.63 mean =      6296.74|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.85 mean =        13.95|
|phase err.(test): min =        0.00 max =           89.79 mean =        13.56|
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1074   r_free= 0.1568   ksol= 0.32   Bsol= 48.28   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.12,-1.83,-1.34,-0.00,-0.00,-0.00); trace/3= -1.76                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.129564                   |
|-----------------------------------------------------------------------------|

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

|--(resolution: 1.97 - 14.99 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1074   r_free= 0.1568   ksol= 0.32   Bsol= 48.28   scale= 1.003   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.12,-1.83,-1.34,-0.00,-0.00,-0.00); trace/3= -1.76                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.129564                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 14.9863 -  4.7050 0.99   1405  155 0.0973 0.1252        5.37       5.515|
|  2:  4.7050 -  3.7538 0.99   1358  148 0.0834 0.1088      5.4159      5.6039|
|  3:  3.7538 -  3.2850 0.99   1325  153 0.1023 0.1514      5.4471      5.8585|
|  4:  3.2850 -  2.9873 0.99   1324  148 0.1182 0.1586      5.4431       5.597|
|  5:  2.9873 -  2.7746 0.99   1309  144 0.1244 0.1728      5.2971      5.5152|
|  6:  2.7746 -  2.6119 0.98   1301  144 0.1178 0.1852      5.1929      5.4271|
|  7:  2.6119 -  2.4817 0.99   1306  144 0.1186 0.1644      5.1317      5.3962|
|  8:  2.4817 -  2.3741 0.98   1288  144 0.1093 0.1706      5.0397      5.2723|
|  9:  2.3741 -  2.2831 0.98   1288  146 0.1122 0.1854      5.0066      5.3174|
| 10:  2.2831 -  2.2045 0.98   1280  136 0.1078 0.1679       4.944      5.2043|
| 11:  2.2045 -  2.1358 0.99   1278  143 0.1099 0.1783      4.9224      5.2956|
| 12:  2.1358 -  2.0749 0.98   1274  142 0.1026 0.1595      4.8428      5.0867|
| 13:  2.0749 -  2.0204 0.97   1272  137 0.1116 0.1783      4.7851      5.0873|
| 14:  2.0204 -  1.9712 0.49    622   75 0.1026 0.1714       4.668      4.9111|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 14.9863 -  4.7050  1405   155  0.94   8.79   0.98     0.95       6853.64|
|  2:  4.7050 -  3.7538  1358   148  0.95   7.77   1.02     1.00       8623.81|
|  3:  3.7538 -  3.2850  1325   153  0.94  11.16   1.03     1.02      10062.36|
|  4:  3.2850 -  2.9873  1324   148  0.92  13.82   1.01     0.99      10488.65|
|  5:  2.9873 -  2.7746  1309   144  0.90  15.84   1.00     0.97       8097.06|
|  6:  2.7746 -  2.6119  1301   144  0.90  16.04   0.99     0.97       7044.56|
|  7:  2.6119 -  2.4817  1306   144  0.91  14.87   0.99     0.96       5855.21|
|  8:  2.4817 -  2.3741  1288   144  0.91  15.22   1.00     0.98       5303.11|
|  9:  2.3741 -  2.2831  1288   146  0.91  15.07   1.00     0.97       4791.31|
| 10:  2.2831 -  2.2045  1280   136  0.90  15.57   1.00     0.96       4374.85|
| 11:  2.2045 -  2.1358  1278   143  0.90  16.24   1.00     0.97       4315.99|
| 12:  2.1358 -  2.0749  1274   142  0.92  14.63   1.00     0.98       3813.79|
| 13:  2.0749 -  2.0204  1272   137  0.90  16.52   1.01     1.00       3425.04|
| 14:  2.0204 -  1.9712   622    75  0.91  15.34   0.98     0.95       2669.40|
|alpha:            min =        0.95 max =            1.02 mean =         0.98|
|beta:             min =     2669.40 max =        10488.65 mean =      6294.05|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.84 mean =        13.95|
|phase err.(test): min =        0.00 max =           89.90 mean =        13.55|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 11.873)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.56    88.92   16.74    None  None   None       |
|    all(noH): 2823   0      0.56    88.92   16.74    None  None   None       |
|    Sol.    : 438    0      5.95    73.37   38.91    None  None   None       |
|    Mac.    : 2385   0      0.56    88.92   12.67    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:     0.557 -   9.394:  940   |   5:    44.738 -  53.574:  108        |
|      1:     9.394 -  18.230: 1171   |   6:    53.574 -  62.410:   68        |
|      2:    18.230 -  27.066:  251   |   7:    62.410 -  71.246:   22        |
|      3:    27.066 -  35.902:  141   |   8:    71.246 -  80.082:    3        |
|      4:    35.902 -  44.738:  114   |   9:    80.082 -  88.918:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


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


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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 301         
Filter by distance & map next to the model:
   mapped sites are within: 0.573 - 4.575
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 296 from: 301
   mapped sites are within: 0.738 - 4.575

peak=    5.846 closest distance to " NH2 ARG A  56 " =    2.260
peak=    5.744 closest distance to " CG  PRO A  54 " =    1.225
peak=    5.679 closest distance to " CB  GLN A 223 " =    1.454
peak=    5.320 closest distance to " CB  SER A  63 " =    1.203
peak=    5.165 closest distance to " O   HOH Z 126 " =    1.853
peak=    5.148 closest distance to " CB  ARG A 275 " =    0.898
peak=    5.013 closest distance to " CG  PRO A 213 " =    1.222
peak=    4.937 closest distance to " O   HOH Z 232 " =    2.298
peak=    4.768 closest distance to " CB  PRO A  54 " =    0.910
peak=    4.731 closest distance to " O   HOH Z 142 " =    1.627
peak=    4.693 closest distance to " CG  PRO A  90 " =    1.088
peak=    4.689 closest distance to " C   PRO A 198 " =    1.514
peak=    4.685 closest distance to " CA  TYR A  30 " =    0.938
peak=    4.668 closest distance to " CB  GLN A 183 " =    1.291
peak=    4.656 closest distance to " O   HOH Z 298 " =    1.903
peak=    4.603 closest distance to " NE2 GLN A  11 " =    1.062
peak=    4.506 closest distance to " CB  GLU A 128 " =    1.082
peak=    4.483 closest distance to " OD1 ASN A  69 " =    2.583
peak=    4.472 closest distance to " O   HOH Z  78 " =    1.656
peak=    4.461 closest distance to " CB  GLU A 152 " =    1.176
peak=    4.453 closest distance to " CB  LEU A 228 " =    1.091
peak=    4.408 closest distance to " O   HOH Z 236 " =    1.958
peak=    4.401 closest distance to " O   HOH Z 193 " =    1.887
peak=    4.378 closest distance to " CB  TYR A 169 " =    0.765
peak=    4.366 closest distance to " CG  PRO A 243 " =    1.133
peak=    4.348 closest distance to " CB  ASN A 148 " =    1.424
peak=    4.316 closest distance to " O   HOH Z 427 " =    2.917
peak=    4.268 closest distance to " O   HOH Z 234 " =    3.770
peak=    4.258 closest distance to " CG  PRO A 198 " =    1.254
peak=    4.201 closest distance to " CA  ALA A  21 " =    1.203
peak=    4.156 closest distance to " O   HOH Z  15 " =    2.165
peak=    4.143 closest distance to " O   HOH Z 144 " =    2.253
peak=    4.135 closest distance to " O   HOH Z 369 " =    2.070
peak=    4.122 closest distance to " OD2 ASP A 286 " =    2.838
peak=    4.120 closest distance to " O   HOH Z 316 " =    3.049
peak=    4.082 closest distance to " ND2 ASN A 187 " =    1.446
peak=    4.071 closest distance to " CA  THR A 221 " =    0.976
peak=    4.062 closest distance to " CB  TRP A 179 " =    1.294
peak=    4.059 closest distance to " O   HOH Z 303 " =    1.995
peak=    4.054 closest distance to " O   HOH Z  40 " =    1.763
peak=    4.018 closest distance to " NZ  LYS A 117 " =    3.287
peak=    4.013 closest distance to " O   HOH Z 403 " =    1.677
peak=    4.007 closest distance to " CB  ARG A  79 " =    1.410
peak=    4.005 closest distance to " O   HOH Z 203 " =    1.887
peak=    4.003 closest distance to " O   HOH Z 389 " =    1.916
peak=    4.002 closest distance to " CB  SER A   3 " =    1.301
peak=    3.981 closest distance to " O   HOH Z 132 " =    2.585
peak=    3.979 closest distance to " O   HOH Z 346 " =    1.686
peak=    3.976 closest distance to " CA  ASN A 215 " =    1.226
peak=    3.973 closest distance to " CB  GLU A 277 " =    3.583
peak=    3.971 closest distance to " O   HOH Z 158 " =    2.989
peak=    3.956 closest distance to " CG1 ILE A  33 " =    1.266
peak=    3.954 closest distance to " O   MET A 105 " =    1.821
peak=    3.946 closest distance to " O   HOH Z 108 " =    2.331
peak=    3.931 closest distance to " O   HOH Z 368 " =    2.010
peak=    3.927 closest distance to " CB  ARG A 190 " =    1.702
peak=    3.924 closest distance to " O   HOH Z 344 " =    3.116
peak=    3.923 closest distance to " CG2 VAL A 257 " =    0.929
peak=    3.902 closest distance to " CB  VAL A 265 " =    1.227
peak=    3.902 closest distance to " O   HOH Z  78 " =    1.854
peak=    3.886 closest distance to " CB  TRP A 266 " =    0.933
peak=    3.878 closest distance to " O   HOH Z  97 " =    1.959
peak=    3.867 closest distance to " O   HOH Z  44 " =    1.864
peak=    3.858 closest distance to " CD  ARG A 159 " =    0.780
peak=    3.832 closest distance to " CG  ARG A  66 " =    2.469
peak=    3.828 closest distance to " CE  LYS A  76 " =    0.885
peak=    3.822 closest distance to " O   HOH Z 272 " =    1.859
peak=    3.821 closest distance to " O   HOH Z  54 " =    1.717
peak=    3.813 closest distance to " NH2 ARG A 156 " =    1.176
peak=    3.810 closest distance to " O   HOH Z  61 " =    1.639
peak=    3.797 closest distance to " CA  ARG A  36 " =    1.090
peak=    3.795 closest distance to " CB  TYR A 169 " =    0.832
peak=    3.778 closest distance to " CG2 ILE A 120 " =    1.166
peak=    3.772 closest distance to " CZ  PHE A 218 " =    1.060
peak=    3.771 closest distance to " CA  THR A 264 " =    0.878
peak=    3.769 closest distance to " CB  VAL A 202 " =    1.587
peak=    3.755 closest distance to " O   HOH Z 135 " =    1.647
peak=    3.744 closest distance to " CD2 LEU A 297 " =    0.879
peak=    3.740 closest distance to " CA  ASP A 140 " =    1.121
peak=    3.735 closest distance to " O   HOH Z 197 " =    2.934
peak=    3.729 closest distance to " NH2BARG A 145 " =    2.085
peak=    3.727 closest distance to " O   HOH Z  43 " =    1.886
peak=    3.724 closest distance to " O   HOH Z 250 " =    1.396
peak=    3.721 closest distance to " O   HOH Z  59 " =    2.121
peak=    3.720 closest distance to " O   HOH Z  66 " =    2.022
peak=    3.707 closest distance to " NH1AARG A 145 " =    1.120
peak=    3.706 closest distance to " O   HOH Z  21 " =    1.702
peak=    3.704 closest distance to " CD1 LEU A 300 " =    1.211
peak=    3.701 closest distance to " O   HOH Z 214 " =    2.045
peak=    3.698 closest distance to " CA  MET A  40 " =    1.090
peak=    3.693 closest distance to " O   SER A  87 " =    2.339
peak=    3.688 closest distance to " CB  SER A 212 " =    1.077
peak=    3.671 closest distance to " OG BSER A 164 " =    2.388
peak=    3.665 closest distance to " O   HOH Z 425 " =    2.022
peak=    3.664 closest distance to " O   HOH Z 133 " =    2.483
peak=    3.663 closest distance to " O   HOH Z  10 " =    1.844
peak=    3.663 closest distance to " O   HOH Z 411 " =    3.844
peak=    3.662 closest distance to " O   HOH Z 426 " =    1.557
peak=    3.656 closest distance to " CD1 ILE A 106 " =    0.832
peak=    3.656 closest distance to " O   HOH Z 172 " =    3.747
peak=    3.654 closest distance to " O   HOH Z 280 " =    2.985
peak=    3.647 closest distance to " O   HOH Z 245 " =    1.296
peak=    3.644 closest distance to " CD  ARG A 269 " =    0.956
peak=    3.640 closest distance to " CA  ASN A 176 " =    1.197
peak=    3.639 closest distance to " O   HOH Z 156 " =    3.452
peak=    3.627 closest distance to " O   HOH Z 423 " =    1.927
peak=    3.626 closest distance to " O   HOH Z  93 " =    2.674
peak=    3.615 closest distance to " O   HOH Z 279 " =    2.156
peak=    3.604 closest distance to " O   HOH Z 128 " =    2.074
peak=    3.600 closest distance to " ND2 ASN A 110 " =    1.760
peak=    3.599 closest distance to " CG1BVAL A  72 " =    1.601
peak=    3.596 closest distance to " OE1 GLU A   2 " =    2.200
peak=    3.574 closest distance to " ND1 HIS A  81 " =    1.621
peak=    3.573 closest distance to " O   HOH Z 180 " =    2.200
peak=    3.568 closest distance to " O   HOH Z 133 " =    1.580
peak=    3.561 closest distance to " CD BLYS A 290 " =    1.171
peak=    3.561 closest distance to " CG2 THR A 221 " =    1.104
peak=    3.559 closest distance to " CB  ASP A 140 " =    0.899
peak=    3.558 closest distance to " O   HOH Z 368 " =    3.652
peak=    3.551 closest distance to " O   HOH Z 402 " =    1.434
peak=    3.536 closest distance to " N   ARG A 156 " =    1.331
peak=    3.533 closest distance to " CB  SER A 216 " =    0.842
peak=    3.533 closest distance to " O   HOH Z 134 " =    1.314
peak=    3.533 closest distance to " O   HOH Z 128 " =    2.190
peak=    3.530 closest distance to " O   HOH Z 193 " =    2.103
peak=    3.529 closest distance to " O   HOH Z 173 " =    1.881
peak=    3.527 closest distance to " CG2BVAL A  41 " =    0.859
peak=    3.525 closest distance to " O   HOH Z  88 " =    3.406
peak=    3.522 closest distance to " CA  ARG A 195 " =    1.236
peak=    3.521 closest distance to " O   HOH Z 295 " =    1.459
peak=    3.517 closest distance to " O   HOH Z 189 " =    2.163
peak=    3.515 closest distance to " O   TRP A 274 " =    1.875
peak=    3.512 closest distance to " O   HOH Z 214 " =    2.446
peak=    3.511 closest distance to " O   HOH Z 147 " =    1.719
peak=    3.506 closest distance to " CA  ALA A  51 " =    0.947
peak=    3.504 closest distance to " CE1 TYR A 186 " =    1.305
peak=    3.503 closest distance to " O   HOH Z 406 " =    1.648
peak=    3.495 closest distance to " O   HOH Z 291 " =    1.487
peak=    3.494 closest distance to " O   HOH Z  19 " =    2.422
peak=    3.488 closest distance to " CB  ALA A 291 " =    1.330
peak=    3.484 closest distance to " O   HOH Z 345 " =    3.318
peak=    3.479 closest distance to " O   HOH Z   1 " =    1.984
peak=    3.472 closest distance to " CB  ARG A 139 " =    0.905
peak=    3.468 closest distance to " O   HOH Z  63 " =    2.013
peak=    3.468 closest distance to " CA  ALA A 248 " =    1.216
peak=    3.467 closest distance to " O   HOH Z  66 " =    2.099
peak=    3.465 closest distance to " CA  ALA A 291 " =    0.899
peak=    3.456 closest distance to " CD2 TRP A 179 " =    1.382
peak=    3.445 closest distance to " CG  GLN A  58 " =    2.596
peak=    3.433 closest distance to " O   HOH Z  61 " =    1.518
peak=    3.421 closest distance to " CG1 ILE A 151 " =    0.957
peak=    3.412 closest distance to " CB  MET A  47 " =    0.991
peak=    3.412 closest distance to " O   HOH Z 305 " =    3.667
peak=    3.409 closest distance to " O   HOH Z 193 " =    1.640
peak=    3.407 closest distance to " O   HOH Z 183 " =    1.406
peak=    3.406 closest distance to " CD2 LEU A 255 " =    1.412
peak=    3.402 closest distance to " O   HOH Z 185 " =    1.707
peak=    3.402 closest distance to " O   HOH Z 337 " =    3.753
peak=    3.401 closest distance to " O   HOH Z 219 " =    1.874
peak=    3.400 closest distance to " CD  LYS A 166 " =    1.295
peak=    3.399 closest distance to " O   HOH Z 273 " =    2.710
peak=    3.393 closest distance to " O   ALA A 165 " =    1.436
peak=    3.392 closest distance to " CZ2 TRP A 179 " =    1.673
peak=    3.386 closest distance to " ND1 HIS A  86 " =    1.701
peak=    3.381 closest distance to " N   ASN A  39 " =    1.306
peak=    3.380 closest distance to " CB  ASN A  39 " =    0.917
peak=    3.377 closest distance to " O   THR A 251 " =    1.176
peak=    3.374 closest distance to " CA  LYS A 117 " =    1.207
peak=    3.372 closest distance to " CD  LYS A 119 " =    1.215
peak=    3.364 closest distance to " CG2 VAL A  78 " =    0.912
peak=    3.360 closest distance to " CB  SER A 141 " =    0.978
peak=    3.359 closest distance to " O   HOH Z 227 " =    1.583
peak=    3.353 closest distance to " O   HOH Z 407 " =    2.662
peak=    3.350 closest distance to " CB  LEU A 255 " =    0.738
peak=    3.350 closest distance to " CB  LEU A 143 " =    1.093
peak=    3.350 closest distance to " O   HOH Z 411 " =    1.781
peak=    3.348 closest distance to " O   HOH Z  68 " =    1.526
peak=    3.347 closest distance to " O   HOH Z 403 " =    1.325
peak=    3.344 closest distance to " C   TYR A 214 " =    1.406
peak=    3.343 closest distance to " O   HOH Z 281 " =    4.575
peak=    3.342 closest distance to " O   HOH Z 391 " =    2.958
peak=    3.328 closest distance to " CD  ARG A  66 " =    2.533
peak=    3.316 closest distance to " O   HOH Z 374 " =    2.603
peak=    3.315 closest distance to " O   HOH Z 329 " =    3.687
peak=    3.314 closest distance to " O   HOH Z   9 " =    2.125
peak=    3.312 closest distance to " O   HOH Z 327 " =    1.731
peak=    3.309 closest distance to " CB  SER A  26 " =    1.611
peak=    3.306 closest distance to " O   HOH Z 365 " =    3.156
peak=    3.306 closest distance to " O   HOH Z  64 " =    2.233
peak=    3.305 closest distance to " CA  GLY A  80 " =    1.075
peak=    3.301 closest distance to " CA  ILE A  33 " =    1.505
peak=    3.299 closest distance to " CG2 VAL A 202 " =    1.147
peak=    3.297 closest distance to " CD1 LEU A  96 " =    0.795
peak=    3.294 closest distance to " CG  GLU A 277 " =    2.097
peak=    3.291 closest distance to " O   HOH Z 410 " =    1.978
peak=    3.289 closest distance to " O   HOH Z  49 " =    2.235
peak=    3.287 closest distance to " O   HOH Z 148 " =    3.227
peak=    3.287 closest distance to " CB  ILE A 120 " =    1.285
peak=    3.286 closest distance to " CA  ALA A  84 " =    1.387
peak=    3.283 closest distance to " N   ASN A 127 " =    1.254
peak=    3.281 closest distance to " CA  SER A  87 " =    1.016
peak=    3.274 closest distance to " CG  LYS A  76 " =    0.994
peak=    3.273 closest distance to " O   ALA A   1 " =    1.503
peak=    3.266 closest distance to " N   VAL A 126 " =    1.333
peak=    3.262 closest distance to " CG  MET A 185 " =    1.159
peak=    3.257 closest distance to " CB  TYR A 116 " =    0.847
peak=    3.257 closest distance to " O   THR A 220 " =    1.337
peak=    3.256 closest distance to " O   HOH Z  54 " =    2.422
peak=    3.256 closest distance to " CG2 VAL A 197 " =    1.131
peak=    3.252 closest distance to " CA  ALA A  43 " =    1.227
peak=    3.252 closest distance to " O   HOH Z 211 " =    2.767
peak=    3.247 closest distance to " O   HOH Z 247 " =    1.297
peak=    3.244 closest distance to " CB  GLN A  88 " =    1.204
peak=    3.243 closest distance to " CB  GLN A  89 " =    1.264
peak=    3.240 closest distance to " OD1 ASP A 231 " =    1.880
peak=    3.238 closest distance to " O   HOH Z 227 " =    2.176
peak=    3.238 closest distance to " OG  SER A  22 " =    2.721
peak=    3.238 closest distance to " CB  ALA A 242 " =    0.935
peak=    3.236 closest distance to " CB  MET A  40 " =    0.913
peak=    3.234 closest distance to " CA  ASP A 162 " =    1.157
peak=    3.222 closest distance to " CA  ALA A 158 " =    1.114
peak=    3.219 closest distance to " CB  PHE A  16 " =    1.002
peak=    3.217 closest distance to " CG  MET A 185 " =    1.092
peak=    3.216 closest distance to " CA  GLY A 267 " =    1.155
peak=    3.215 closest distance to " O   HOH Z 421 " =    1.700
peak=    3.215 closest distance to " O   HOH Z 267 " =    2.072
peak=    3.214 closest distance to " O   HOH Z 437 " =    1.504
peak=    3.209 closest distance to " CB  ASN A 142 " =    1.028
peak=    3.209 closest distance to " NE2 GLN A  77 " =    3.258
peak=    3.208 closest distance to " O   HOH Z 368 " =    2.580
peak=    3.207 closest distance to " O   HOH Z  35 " =    2.569
peak=    3.202 closest distance to " O   HOH Z 427 " =    3.125
peak=    3.201 closest distance to " O   HOH Z 371 " =    3.489
peak=    3.199 closest distance to " O   HOH Z 299 " =    4.470
peak=    3.198 closest distance to " O   HOH Z 334 " =    1.500
peak=    3.196 closest distance to " O   HOH Z 423 " =    3.174
peak=    3.194 closest distance to " CB  GLN A 103 " =    0.839
peak=    3.193 closest distance to " O   ALA A 158 " =    1.258
peak=    3.193 closest distance to " O   HOH Z 425 " =    1.238
peak=    3.190 closest distance to " CD1AILE A 234 " =    0.990
peak=    3.189 closest distance to " N   SER A 135 " =    1.314
peak=    3.182 closest distance to " CG2 ILE A  20 " =    1.310
peak=    3.182 closest distance to " CG  GLN A  77 " =    2.076
peak=    3.181 closest distance to " CG  LEU A 167 " =    1.198
peak=    3.180 closest distance to " N   ALA A 154 " =    1.013
peak=    3.179 closest distance to " O   HOH Z 234 " =    1.769
peak=    3.176 closest distance to " CB  GLU A  46 " =    1.042
peak=    3.175 closest distance to " O   GLY A  57 " =    2.573
peak=    3.170 closest distance to " O   HOH Z 271 " =    2.287
peak=    3.167 closest distance to " CB  THR A 294 " =    1.660
peak=    3.167 closest distance to " O   HOH Z 383 " =    2.094
peak=    3.164 closest distance to " O   HOH Z  49 " =    2.670
peak=    3.163 closest distance to " CA  ALA A 233 " =    1.349
peak=    3.163 closest distance to " CA  ALA A 154 " =    0.924
peak=    3.162 closest distance to " OG BSER A 258 " =    3.559
peak=    3.161 closest distance to " O   HOH Z 163 " =    1.646
peak=    3.159 closest distance to " CA  ASN A 217 " =    1.262
peak=    3.157 closest distance to " CG  MET A 113 " =    1.244
peak=    3.154 closest distance to " CA  MET A 105 " =    1.020
peak=    3.153 closest distance to " CB  SER A  62 " =    1.341
peak=    3.148 closest distance to " CD2 HIS A  81 " =    1.118
peak=    3.147 closest distance to " CD  ARG A  36 " =    1.051
peak=    3.147 closest distance to " CD  ARG A 219 " =    0.997
peak=    3.147 closest distance to " CB  ALA A   9 " =    1.562
peak=    3.145 closest distance to " CG1 VAL A 202 " =    2.050
peak=    3.142 closest distance to " O   HOH Z 341 " =    1.812
peak=    3.141 closest distance to " CA  ASP A 191 " =    0.812
peak=    3.141 closest distance to " NZ  LYS A 166 " =    2.990
peak=    3.141 closest distance to " O   HOH Z  71 " =    2.285
peak=    3.139 closest distance to " OD2 ASP A 200 " =    1.325
peak=    3.138 closest distance to " O   HOH Z 409 " =    3.258
peak=    3.136 closest distance to " O   HOH Z 422 " =    2.711
peak=    3.136 closest distance to " O   HOH Z 417 " =    1.998
peak=    3.134 closest distance to " NH2AARG A 190 " =    1.335
peak=    3.126 closest distance to " CB  ASN A 215 " =    1.132
peak=    3.123 closest distance to " CB  HIS A 108 " =    0.838
peak=    3.119 closest distance to " CA  ILE A 234 " =    0.930
peak=    3.119 closest distance to " CA  VAL A  41 " =    0.898
peak=    3.118 closest distance to " CG2 VAL A  67 " =    1.053
peak=    3.116 closest distance to " CB  GLN A 278 " =    0.900
peak=    3.115 closest distance to " NZ  LYS A  76 " =    1.136
peak=    3.114 closest distance to " CZ  PHE A 192 " =    0.961
peak=    3.112 closest distance to " N   TYR A 116 " =    1.620
peak=    3.110 closest distance to " OD1BASN A 224 " =    2.338
peak=    3.101 closest distance to " O   HOH Z 213 " =    1.556
peak=    3.100 closest distance to " O   HOH Z  85 " =    2.218
peak=    3.100 closest distance to " O   HOH Z 435 " =    1.915
peak=    3.099 closest distance to " O   HOH Z 336 " =    1.769
peak=    3.092 closest distance to " O   HOH Z 250 " =    1.544
peak=    3.091 closest distance to " O   HOH Z  88 " =    2.895
peak=    3.087 closest distance to " CB  ALA A 114 " =    1.159
peak=    3.085 closest distance to " O   HOH Z 261 " =    2.071
peak=    3.082 closest distance to " O   HOH Z 387 " =    3.081
peak=    3.066 closest distance to " O   HOH Z 353 " =    2.742
peak=    3.064 closest distance to " O   HOH Z 144 " =    1.757
peak=    3.036 closest distance to " CB  VAL A 126 " =    1.199

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

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 201         
Filter by distance & map next to the model:
   mapped sites are within: 0.836 - 5.284
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 200 from: 201
   mapped sites are within: 0.836 - 5.284

peak=   -4.756 closest distance to " O   HOH Z 266 " =    4.555
peak=   -4.401 closest distance to " CB  ALA A 161 " =    2.580
peak=   -4.376 closest distance to " CD  ARG A 156 " =    1.990
peak=   -4.374 closest distance to " O   HOH Z 372 " =    2.394
peak=   -4.354 closest distance to " CB  PRO A 243 " =    2.623
peak=   -4.292 closest distance to " O   VAL A  67 " =    2.729
peak=   -4.265 closest distance to " CG  GLN A 223 " =    1.945
peak=   -4.185 closest distance to " C   HIS A 108 " =    1.083
peak=   -4.141 closest distance to " O   HOH Z 377 " =    2.069
peak=   -4.111 closest distance to " O   HOH Z 126 " =    1.916
peak=   -4.106 closest distance to " O   HOH Z 198 " =    2.105
peak=   -4.060 closest distance to " SG  CYS A 254 " =    3.288
peak=   -4.042 closest distance to " N   ALA A  43 " =    2.561
peak=   -4.040 closest distance to " CE2 TYR A  30 " =    2.798
peak=   -3.982 closest distance to " O   HOH Z 290 " =    1.144
peak=   -3.967 closest distance to " CG  ASP A 231 " =    0.836
peak=   -3.960 closest distance to " O   HOH Z 118 " =    3.163
peak=   -3.955 closest distance to " OG BSER A 134 " =    1.170
peak=   -3.915 closest distance to " O   HOH Z  52 " =    1.428
peak=   -3.912 closest distance to " ND2 ASN A  45 " =    0.964
peak=   -3.898 closest distance to " O   HOH Z 353 " =    2.160
peak=   -3.892 closest distance to " OXT GLY A 302 " =    2.822
peak=   -3.885 closest distance to " O   HOH Z  10 " =    1.544
peak=   -3.872 closest distance to " CD2 LEU A 300 " =    2.893
peak=   -3.868 closest distance to " OG  SER A  97 " =    2.170
peak=   -3.829 closest distance to " CG1 VAL A 112 " =    2.811
peak=   -3.826 closest distance to " CZ3 TRP A 179 " =    1.210
peak=   -3.804 closest distance to " O   HOH Z  43 " =    1.568
peak=   -3.803 closest distance to " CD  ARG A 139 " =    1.540
peak=   -3.793 closest distance to " O   HOH Z 185 " =    2.260
peak=   -3.789 closest distance to " O   PRO A 198 " =    1.283
peak=   -3.780 closest distance to " O   PRO A 163 " =    2.104
peak=   -3.764 closest distance to " CD1 LEU A 228 " =    2.259
peak=   -3.741 closest distance to " O   HOH Z  13 " =    1.579
peak=   -3.736 closest distance to " NH2AARG A 275 " =    5.284
peak=   -3.733 closest distance to " N   GLN A  58 " =    1.551
peak=   -3.728 closest distance to " CA  GLY A 203 " =    2.247
peak=   -3.728 closest distance to " CD1 PHE A  59 " =    1.827
peak=   -3.725 closest distance to " O   HOH Z 389 " =    1.780
peak=   -3.724 closest distance to " CB  ALA A 291 " =    2.428
peak=   -3.719 closest distance to " O   HOH Z 231 " =    2.170
peak=   -3.706 closest distance to " CG  PHE A 283 " =    2.735
peak=   -3.705 closest distance to " CZ  TYR A 169 " =    1.734
peak=   -3.697 closest distance to " N   SER A 212 " =    1.967
peak=   -3.687 closest distance to " CZ  PHE A  59 " =    1.626
peak=   -3.682 closest distance to " O   HOH Z 196 " =    2.058
peak=   -3.679 closest distance to " ND2 ASN A  45 " =    1.529
peak=   -3.664 closest distance to " CG1 VAL A 112 " =    2.933
peak=   -3.658 closest distance to " CA  ASP A 298 " =    1.038
peak=   -3.655 closest distance to " CG  ARG A 269 " =    2.350
peak=   -3.649 closest distance to " C   ALA A 158 " =    1.249
peak=   -3.636 closest distance to " OG  SER A  62 " =    1.658
peak=   -3.624 closest distance to " O   HOH Z 311 " =    3.603
peak=   -3.621 closest distance to " CG2 ILE A 263 " =    2.291
peak=   -3.611 closest distance to " CD1 LEU A 101 " =    2.442
peak=   -3.599 closest distance to " CB  ALA A 291 " =    2.216
peak=   -3.598 closest distance to " O   HOH Z 292 " =    4.509
peak=   -3.591 closest distance to " O   HOH Z 407 " =    3.098
peak=   -3.575 closest distance to " NH1 ARG A 195 " =    2.615
peak=   -3.575 closest distance to " CB  PHE A 192 " =    2.027
peak=   -3.561 closest distance to " O   VAL A  67 " =    2.693
peak=   -3.560 closest distance to " CG1 VAL A 250 " =    2.641
peak=   -3.552 closest distance to " CB  ASN A  39 " =    2.201
peak=   -3.544 closest distance to " OG BSER A 134 " =    1.775
peak=   -3.542 closest distance to " CD  GLN A  58 " =    1.133
peak=   -3.539 closest distance to " NE2 GLN A  88 " =    1.890
peak=   -3.528 closest distance to " OD1 ASN A 187 " =    1.586
peak=   -3.519 closest distance to " N   ASP A 286 " =    2.480
peak=   -3.495 closest distance to " NH2 ARG A  79 " =    1.963
peak=   -3.486 closest distance to " O   HOH Z 351 " =    1.486
peak=   -3.485 closest distance to " O   HOH Z 198 " =    1.441
peak=   -3.466 closest distance to " N   THR A 235 " =    1.354
peak=   -3.462 closest distance to " OD1 ASN A 148 " =    1.598
peak=   -3.459 closest distance to " O   MET A  40 " =    2.740
peak=   -3.459 closest distance to " O   HOH Z 313 " =    2.008
peak=   -3.453 closest distance to " CE  MET A 105 " =    2.071
peak=   -3.452 closest distance to " O   HOH Z 435 " =    2.722
peak=   -3.446 closest distance to " OE2 GLU A   2 " =    1.826
peak=   -3.443 closest distance to " SG ACYS A 201 " =    2.013
peak=   -3.440 closest distance to " CB  TYR A  15 " =    2.213
peak=   -3.435 closest distance to " CB  PHE A 208 " =    2.250
peak=   -3.430 closest distance to " CG  ARG A  66 " =    2.416
peak=   -3.422 closest distance to " O   HOH Z  38 " =    1.543
peak=   -3.417 closest distance to " CG1 VAL A 112 " =    2.577
peak=   -3.411 closest distance to " OD2 ASP A 171 " =    1.754
peak=   -3.410 closest distance to " C   MET A 188 " =    1.555
peak=   -3.408 closest distance to " ND2 ASN A 249 " =    2.306
peak=   -3.400 closest distance to " CB  ALA A 248 " =    1.995
peak=   -3.396 closest distance to " N   ALA A 248 " =    1.586
peak=   -3.391 closest distance to " CD  LYS A 289 " =    2.517
peak=   -3.388 closest distance to " O   HOH Z  37 " =    1.828
peak=   -3.386 closest distance to " O   GLY A 211 " =    1.500
peak=   -3.384 closest distance to " N   ALA A 226 " =    2.091
peak=   -3.380 closest distance to " O   HOH Z  47 " =    1.553
peak=   -3.378 closest distance to " O   HOH Z 394 " =    1.534
peak=   -3.378 closest distance to " C   LEU A 143 " =    1.127
peak=   -3.377 closest distance to " O   HOH Z 243 " =    2.120
peak=   -3.376 closest distance to " OD1 ASP A 191 " =    1.682
peak=   -3.376 closest distance to " O   HOH Z  11 " =    2.097
peak=   -3.375 closest distance to " O   HOH Z 283 " =    2.287
peak=   -3.372 closest distance to " N   THR A 157 " =    1.573
peak=   -3.364 closest distance to " CB  ASP A 132 " =    2.297
peak=   -3.353 closest distance to " O   HOH Z  93 " =    1.894
peak=   -3.352 closest distance to " O   HOH Z 102 " =    1.577
peak=   -3.351 closest distance to " CG  GLU A 277 " =    1.128
peak=   -3.350 closest distance to " NH2 ARG A  66 " =    2.005
peak=   -3.348 closest distance to " O   HOH Z 417 " =    2.472
peak=   -3.348 closest distance to " CB  CYS A 201 " =    2.617
peak=   -3.347 closest distance to " O   HOH Z 166 " =    1.837
peak=   -3.344 closest distance to " CG  MET A 105 " =    0.963
peak=   -3.343 closest distance to " CD  ARG A 195 " =    5.183
peak=   -3.339 closest distance to " O   HOH Z 393 " =    1.415
peak=   -3.332 closest distance to " O   HOH Z  11 " =    1.788
peak=   -3.320 closest distance to " CD1 ILE A 239 " =    2.104
peak=   -3.320 closest distance to " O   SER A 135 " =    1.508
peak=   -3.319 closest distance to " O   HOH Z 165 " =    1.990
peak=   -3.317 closest distance to " CD2 TYR A 247 " =    2.475
peak=   -3.316 closest distance to " O   HOH Z 166 " =    1.507
peak=   -3.313 closest distance to " CB  TRP A  85 " =    2.420
peak=   -3.311 closest distance to " OG BSER A 210 " =    2.122
peak=   -3.309 closest distance to " NH2 ARG A 159 " =    2.374
peak=   -3.304 closest distance to " O   GLY A 196 " =    1.052
peak=   -3.303 closest distance to " O   HOH Z 298 " =    1.253
peak=   -3.297 closest distance to " O   VAL A 153 " =    2.417
peak=   -3.296 closest distance to " CE  MET A  93 " =    1.228
peak=   -3.295 closest distance to " CG  GLU A  53 " =    1.362
peak=   -3.290 closest distance to " O   HOH Z 211 " =    1.689
peak=   -3.289 closest distance to " CE2 PHE A 218 " =    2.451
peak=   -3.289 closest distance to " O   PHE A 218 " =    1.584
peak=   -3.287 closest distance to " CD2 TYR A 293 " =    2.034
peak=   -3.286 closest distance to " O   HOH Z  90 " =    2.883
peak=   -3.283 closest distance to " OD1 ASP A 191 " =    1.526
peak=   -3.265 closest distance to " CD  GLU A 236 " =    1.044
peak=   -3.262 closest distance to " OD1 ASP A 171 " =    1.551
peak=   -3.262 closest distance to " O   ALA A 161 " =    1.619
peak=   -3.260 closest distance to " O   HOH Z 252 " =    3.812
peak=   -3.257 closest distance to " CB  PRO A 163 " =    2.522
peak=   -3.255 closest distance to " O   HOH Z  76 " =    1.846
peak=   -3.255 closest distance to " O   LYS A 117 " =    1.652
peak=   -3.251 closest distance to " CA  GLY A 241 " =    3.065
peak=   -3.246 closest distance to " OG ASER A 134 " =    1.162
peak=   -3.242 closest distance to " O   HOH Z   6 " =    1.566
peak=   -3.237 closest distance to " O   HOH Z  60 " =    2.673
peak=   -3.237 closest distance to " O   HOH Z 388 " =    2.034
peak=   -3.230 closest distance to " O   HOH Z 436 " =    1.414
peak=   -3.230 closest distance to " OE1 GLN A  88 " =    1.181
peak=   -3.228 closest distance to " O   HOH Z 322 " =    1.563
peak=   -3.223 closest distance to " O   HOH Z 111 " =    2.291
peak=   -3.222 closest distance to " O   HOH Z 148 " =    3.411
peak=   -3.220 closest distance to " OG1 THR A 178 " =    1.294
peak=   -3.218 closest distance to " O   VAL A 174 " =    1.976
peak=   -3.215 closest distance to " O   HOH Z 317 " =    2.402
peak=   -3.213 closest distance to " O   HOH Z 234 " =    4.202
peak=   -3.209 closest distance to " O   VAL A 125 " =    2.368
peak=   -3.194 closest distance to " O   HOH Z 266 " =    4.972
peak=   -3.189 closest distance to " OG  SER A  26 " =    1.283
peak=   -3.188 closest distance to " O   LEU A 167 " =    1.439
peak=   -3.188 closest distance to " CG  TRP A 266 " =    1.847
peak=   -3.186 closest distance to " O   VAL A 189 " =    2.516
peak=   -3.182 closest distance to " C   ALA A   8 " =    1.601
peak=   -3.182 closest distance to " O   HOH Z 385 " =    1.986
peak=   -3.178 closest distance to " NH2 ARG A  66 " =    5.200
peak=   -3.178 closest distance to " CB  ASP A 286 " =    2.193
peak=   -3.175 closest distance to " O   HOH Z 281 " =    2.677
peak=   -3.170 closest distance to " CD1 LEU A 297 " =    2.480
peak=   -3.166 closest distance to " N   TYR A  68 " =    3.068
peak=   -3.160 closest distance to " O   ALA A 160 " =    1.498
peak=   -3.160 closest distance to " CA  GLY A  98 " =    1.982
peak=   -3.157 closest distance to " O   HOH Z  24 " =    1.602
peak=   -3.155 closest distance to " CG  PHE A  59 " =    2.149
peak=   -3.149 closest distance to " O   HOH Z  97 " =    1.705
peak=   -3.147 closest distance to " O   HOH Z 361 " =    3.432
peak=   -3.146 closest distance to " NZ  LYS A 119 " =    3.541
peak=   -3.142 closest distance to " N   MET A 105 " =    2.832
peak=   -3.137 closest distance to " CE3 TRP A 150 " =    2.104
peak=   -3.136 closest distance to " CB  ASP A 132 " =    2.348
peak=   -3.136 closest distance to " O   HOH Z 168 " =    1.850
peak=   -3.134 closest distance to " O   ASN A 249 " =    1.548
peak=   -3.132 closest distance to " OD2 ASP A 171 " =    2.348
peak=   -3.131 closest distance to " CD2 PHE A  61 " =    2.477
peak=   -3.129 closest distance to " NE2 GLN A  58 " =    1.226
peak=   -3.125 closest distance to " ND2 ASN A  60 " =    1.525
peak=   -3.125 closest distance to " O   HOH Z 298 " =    2.564
peak=   -3.121 closest distance to " O   ASN A 301 " =    1.436
peak=   -3.103 closest distance to " OD1 ASP A 200 " =    1.378
peak=   -3.102 closest distance to " CE BMET A  47 " =    2.249
peak=   -3.099 closest distance to " OXT GLY A 302 " =    3.200
peak=   -3.098 closest distance to " OD2 ASP A  50 " =    2.382
peak=   -3.097 closest distance to " CD2 LEU A 237 " =    2.636
peak=   -3.093 closest distance to " O   TRP A  70 " =    1.541
peak=   -3.089 closest distance to " O   HOH Z 128 " =    2.518
peak=   -3.089 closest distance to " O   PRO A 198 " =    1.313
peak=   -3.082 closest distance to " O   HOH Z 350 " =    2.039
peak=   -3.064 closest distance to " O   HOH Z 396 " =    1.731
peak=   -3.062 closest distance to " CG2 VAL A 189 " =    2.077
peak=   -3.057 closest distance to " NH2 ARG A  79 " =    1.590
peak=   -3.055 closest distance to " O   HOH Z 414 " =    1.605
peak=   -3.050 closest distance to " NH1 ARG A  36 " =    2.096
peak=   -3.034 closest distance to " O   HOH Z 323 " =    1.346
peak=   -3.020 closest distance to " O   HOH Z 108 " =    2.107

================= 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    :  0.3078 0.3072   5.999625e+00   6.007726e+00
   1_bss:  0.2933 0.2905   5.979166e+00   5.971310e+00
   1_xyz:  0.1673 0.1892   5.449998e+00   5.562218e+00
   1_adp:  0.1527 0.1945   5.395252e+00   5.587379e+00
   1_occ:  0.1523 0.1948   5.394174e+00   5.586782e+00
   2_bss:  0.1509 0.1922   5.387531e+00   5.576986e+00
   2_xyz:  0.1230 0.1616   5.207604e+00   5.418497e+00
   2_adp:  0.1197 0.1579   5.181372e+00   5.390609e+00
   2_occ:  0.1196 0.1577   5.180542e+00   5.389877e+00
   3_bss:  0.1197 0.1575   5.180628e+00   5.391060e+00
   3_xyz:  0.1123 0.1532   5.137006e+00   5.364584e+00
   3_adp:  0.1104 0.1542   5.132603e+00   5.369353e+00
   3_occ:  0.1103 0.1542   5.132679e+00   5.369689e+00
   4_bss:  0.1103 0.1541   5.132522e+00   5.369600e+00
   4_xyz:  0.1071 0.1545   5.118781e+00   5.368632e+00
   4_adp:  0.1069 0.1548   5.118521e+00   5.370055e+00
   4_occ:  0.1069 0.1548   5.118782e+00   5.370611e+00
   5_bss:  0.1068 0.1549   5.118847e+00   5.370665e+00
   5_xyz:  0.1079 0.1559   5.128174e+00   5.379971e+00
   5_adp:  0.1075 0.1568   5.129600e+00   5.385174e+00
   5_occ:  0.1075 0.1568   5.129723e+00   5.385513e+00
   5_bss:  0.1074 0.1568   5.129564e+00   5.385326e+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:  0.318  39.281  -2.624  -1.740   1.156  -0.000   0.000   0.000
   1_xyz:  0.318  39.281  -2.624  -1.740   1.156  -0.000   0.000   0.000
   1_adp:  0.318  39.281  -2.624  -1.740   1.156  -0.000   0.000   0.000
   1_occ:  0.318  39.281  -2.624  -1.740   1.156  -0.000   0.000   0.000
   2_bss:  0.324  47.212  -2.814  -2.362  -1.187  -0.000  -0.000  -0.000
   2_xyz:  0.324  47.212  -2.814  -2.362  -1.187  -0.000  -0.000  -0.000
   2_adp:  0.324  47.212  -2.814  -2.362  -1.187  -0.000  -0.000  -0.000
   2_occ:  0.324  47.212  -2.814  -2.362  -1.187  -0.000  -0.000  -0.000
   3_bss:  0.324  47.212  -2.666  -2.308  -1.637  -0.000  -0.000  -0.000
   3_xyz:  0.324  47.212  -2.666  -2.308  -1.637  -0.000  -0.000  -0.000
   3_adp:  0.324  47.212  -2.666  -2.308  -1.637  -0.000  -0.000  -0.000
   3_occ:  0.324  47.212  -2.666  -2.308  -1.637  -0.000  -0.000  -0.000
   4_bss:  0.324  47.212  -2.515  -2.197  -1.672  -0.000  -0.000  -0.000
   4_xyz:  0.324  47.212  -2.515  -2.197  -1.672  -0.000  -0.000  -0.000
   4_adp:  0.324  47.212  -2.515  -2.197  -1.672  -0.000  -0.000  -0.000
   4_occ:  0.324  47.212  -2.515  -2.197  -1.672  -0.000  -0.000  -0.000
   5_bss:  0.324  47.212  -2.319  -2.023  -1.521  -0.000  -0.000  -0.000
   5_xyz:  0.324  47.212  -2.319  -2.023  -1.521  -0.000  -0.000  -0.000
   5_adp:  0.324  47.212  -2.319  -2.023  -1.521  -0.000  -0.000  -0.000
   5_occ:  0.324  47.212  -2.319  -2.023  -1.521  -0.000  -0.000  -0.000
   5_bss:  0.321  48.280  -2.118  -1.826  -1.345  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  32.191 0.7363  0.9188    27409.135
   1_bss:  30.552 0.7520  0.9061    23687.411
   1_xyz:  17.597 0.8854  1.0058     9196.206
   1_adp:  18.325 0.8781  1.0008     9596.224
   1_occ:  18.328 0.8780  1.0006     9584.049
   2_bss:  18.047 0.8806  0.9660     9379.135
   2_xyz:  14.773 0.9085  0.9809     6747.735
   2_adp:  14.100 0.9143  0.9809     6404.510
   2_occ:  14.087 0.9144  0.9808     6388.767
   3_bss:  14.093 0.9144  0.9777     6430.430
   3_xyz:  13.569 0.9184  0.9790     6075.272
   3_adp:  13.635 0.9181  0.9745     6115.054
   3_occ:  13.640 0.9181  0.9744     6120.144
   4_bss:  13.639 0.9181  0.9770     6120.887
   4_xyz:  13.625 0.9181  0.9767     6110.775
   4_adp:  13.640 0.9180  0.9720     6120.825
   4_occ:  13.648 0.9180  0.9719     6127.713
   5_bss:  13.650 0.9180  0.9780     6129.043
   5_xyz:  13.787 0.9170  0.9773     6240.202
   5_adp:  13.905 0.9160  0.9712     6293.010
   5_occ:  13.910 0.9160  0.9711     6297.265
   5_bss:  13.908 0.9160  0.9771     6294.576
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.113   1.6350e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.113   1.6350e-01
   1_xyz:   1.054  0.008  0.068 15.018  0.004  4.114   6.3180e-02
   1_adp:   1.054  0.008  0.068 15.018  0.004  4.114   6.3180e-02
   1_occ:   1.054  0.008  0.068 15.018  0.004  4.114   6.3180e-02
   2_bss:   1.054  0.008  0.068 15.018  0.004  4.114   6.3180e-02
   2_xyz:   0.935  0.006  0.069 14.396  0.004  4.119   5.1639e-02
   2_adp:   0.935  0.006  0.069 14.396  0.004  4.119   5.1639e-02
   2_occ:   0.935  0.006  0.069 14.396  0.004  4.119   5.1639e-02
   3_bss:   0.935  0.006  0.069 14.396  0.004  4.119   5.1639e-02
   3_xyz:   0.954  0.006  0.072 14.586  0.004  4.121   5.4787e-02
   3_adp:   0.954  0.006  0.072 14.586  0.004  4.121   5.4787e-02
   3_occ:   0.954  0.006  0.072 14.586  0.004  4.121   5.4787e-02
   4_bss:   0.954  0.006  0.072 14.586  0.004  4.121   5.4787e-02
   4_xyz:   1.024  0.008  0.077 14.690  0.004  4.122   6.1996e-02
   4_adp:   1.024  0.008  0.077 14.690  0.004  4.122   6.1996e-02
   4_occ:   1.024  0.008  0.077 14.690  0.004  4.122   6.1996e-02
   5_bss:   1.024  0.008  0.077 14.690  0.004  4.122   6.1996e-02
   5_xyz:   0.959  0.007  0.073 14.508  0.004  4.122   5.5628e-02
   5_adp:   0.959  0.007  0.073 14.508  0.004  4.122   5.5628e-02
   5_occ:   0.959  0.007  0.073 14.508  0.004  4.122   5.5628e-02
   5_bss:   0.959  0.007  0.073 14.508  0.004  4.122   5.5628e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.806   2.4055e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.806   2.4055e-01
   1_xyz:   7.463  0.051  0.272 83.679  0.035  2.332   5.4669e-02
   1_adp:   7.463  0.051  0.272 83.679  0.035  2.332   5.4669e-02
   1_occ:   7.463  0.051  0.272 83.679  0.035  2.332   5.4669e-02
   2_bss:   7.463  0.051  0.272 83.679  0.035  2.332   5.4669e-02
   2_xyz:   6.491  0.037  0.216 84.018  0.034  2.367   3.2349e-02
   2_adp:   6.491  0.037  0.216 84.018  0.034  2.367   3.2349e-02
   2_occ:   6.491  0.037  0.216 84.018  0.034  2.367   3.2349e-02
   3_bss:   6.491  0.037  0.216 84.018  0.034  2.367   3.2349e-02
   3_xyz:   6.645  0.036  0.233 83.193  0.034  2.348   3.6226e-02
   3_adp:   6.645  0.036  0.233 83.193  0.034  2.348   3.6226e-02
   3_occ:   6.645  0.036  0.233 83.193  0.034  2.348   3.6226e-02
   4_bss:   6.645  0.036  0.233 83.193  0.034  2.348   3.6226e-02
   4_xyz:   6.919  0.040  0.239 83.258  0.036  2.302   4.6457e-02
   4_adp:   6.919  0.040  0.239 83.258  0.036  2.302   4.6457e-02
   4_occ:   6.919  0.040  0.239 83.258  0.036  2.302   4.6457e-02
   5_bss:   6.919  0.040  0.239 83.258  0.036  2.302   4.6457e-02
   5_xyz:   6.615  0.039  0.230 83.127  0.035  2.361   3.8253e-02
   5_adp:   6.615  0.039  0.230 83.127  0.035  2.361   3.8253e-02
   5_occ:   6.615  0.039  0.230 83.127  0.035  2.361   3.8253e-02
   5_bss:   6.615  0.039  0.230 83.127  0.035  2.361   3.8253e-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:  76.75   0.00  17.05  76.75   0.00  13.09  70.25   6.95  38.62
   1_occ:  76.75   0.00  17.05  76.75   0.00  13.09  70.25   6.95  38.62
   2_bss:  76.75   0.00  17.05  76.75   0.00  13.09  70.25   6.95  38.62
   2_xyz:  76.75   0.00  17.05  76.75   0.00  13.09  70.25   6.95  38.62
   2_adp:  75.92   2.29  16.72  75.92   2.29  12.94  68.01   5.36  37.35
   2_occ:  75.92   2.29  16.72  75.92   2.29  12.94  68.01   5.36  37.35
   3_bss:  75.92   2.29  16.72  75.92   2.29  12.94  68.01   5.36  37.35
   3_xyz:  75.92   2.29  16.72  75.92   2.29  12.94  68.01   5.36  37.35
   3_adp:  79.22   1.54  16.82  79.22   1.54  12.88  68.49   5.61  38.26
   3_occ:  79.22   1.54  16.82  79.22   1.54  12.88  68.49   5.61  38.26
   4_bss:  79.22   1.54  16.82  79.22   1.54  12.88  68.49   5.61  38.26
   4_xyz:  79.22   1.54  16.82  79.22   1.54  12.88  68.49   5.61  38.26
   4_adp:  79.77   1.36  16.69  79.77   1.36  12.75  68.40   6.11  38.12
   4_occ:  79.77   1.36  16.69  79.77   1.36  12.75  68.40   6.11  38.12
   5_bss:  79.77   1.36  16.69  79.77   1.36  12.75  68.40   6.11  38.12
   5_xyz:  79.77   1.36  16.69  79.77   1.36  12.75  68.40   6.11  38.12
   5_adp:  88.94   0.58  16.76  88.94   0.58  12.69  73.39   5.97  38.93
   5_occ:  88.94   0.58  16.76  88.94   0.58  12.69  73.39   5.97  38.93
   5_bss:  88.92   0.56  16.74  88.92   0.56  12.67  73.37   5.95  38.91
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    1.208    0.031    0.285
   1_adp:    1.208    0.031    0.285
   1_occ:    1.208    0.031    0.285
   2_bss:    1.208    0.031    0.285
   2_xyz:    0.854    0.037    0.330
   2_adp:    0.854    0.037    0.330
   2_occ:    0.854    0.037    0.330
   3_bss:    0.854    0.037    0.330
   3_xyz:    1.019    0.060    0.356
   3_adp:    1.019    0.060    0.356
   3_occ:    1.019    0.060    0.356
   4_bss:    1.019    0.060    0.356
   4_xyz:    0.998    0.060    0.367
   4_adp:    0.998    0.060    0.367
   4_occ:    0.998    0.060    0.367
   5_bss:    0.998    0.060    0.367
   5_xyz:    1.048    0.055    0.371
   5_adp:    1.048    0.055    0.371
   5_occ:    1.048    0.055    0.371
   5_bss:    1.048    0.055    0.371
------------------------------------------------------------------------

CPU time actual refinement: 329.13


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

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_794/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_794/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_794/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_794/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_794/model_refine_002.def


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

Pure refinement (no I/O, processing, etc)= 328.98 
  Macro-tasks:
    bulk solvent and scale       = 39.97  
    individual site refinement   = 141.60 
    weights calculation          = 29.23  
    collect and process          = 6.68   
    model show statistics        = 0.13   
    TOTAL for macro-tasks        = 217.61 
  Micro-tasks:
    mask                            = 1.16   
    f_calc                          = 102.64 
    alpha_beta                      = 8.00   
    target                          = 1.16   
    gradients_wrt_atomic_parameters = 113.79 
    fmodel                         = 7.06   
    r_factors                      = 0.25   
    phase_errors                   = 11.37  
    foms                           = 0.25   
    TOTAL for micro-tasks          = 245.68 
NUMBER OF MASK CALCS=  3
Time per interpreted Python bytecode instruction: 4.561 micro seconds
Total CPU time: 5.71 minutes
from_scatterers_fft:    660 calls, 102.17 s
gradients_fft:          605 calls,  99.22 s

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

# Date 2008-01-16 Time 05:41:23 PST -0800 (1200490883.99 s)
Start R-work = 0.3078, R-free = 0.3072 (no bulk solvent and anisotropic scale)
Final R-work = 0.1311, R-free = 0.1752 (no bulk solvent and anisotropic scale)

Start R-work = 0.2933, R-free = 0.2905
Final R-work = 0.1074, R-free = 0.1568