   C R Y S O L    Version 2.8  -- 01/02/12 
 
 
 -- Program  started  at   05-Mar-2015   10:06:14--
 
 --------  Real space resolution and grid  -------- 
 
  Maximum order of harmonics ............................ : 50
  Order of Fibonacci grid ............................... : 18
  Total number of directions ............................ : 4182
 
 ------------  Reciprocal space grid  -------------
 
   in s = 4*pi*sin(theta)/lambda [1/angstrom] 
  Maximum scattering angle .............................. : 0.5000
  Number of angular points .............................. : 256
 
 --- Structural parameters (sizes in angstroms) --- 
 
 PDB file name .......................................... : run2.pdb
  Number of atoms read .................................. : 10234
 Geometric Center:    0.000    0.000    0.253
  Number of carbons read ................................ : 6512
  Number of nitrogens read .............................. : 1844
  Number of oxigens read ................................ : 1852
  Number of sulfur atoms read ........................... : 26
 For   19  zero directions radius    3.43 assumed
 Center of the excess electron density:  0.000  0.000  0.080
 Electron   Rg   :  34.31       Envelope   Rg      :  33.80    
 Shape      Rg   :  34.35       Envelope  volume   : 0.2209E+06
 Shell    volume : 0.5254E+05   Envelope  surface  : 0.1620E+05
 Shell      Rg   :  43.20       Envelope  radius   :  60.19    
 Shell    width  :  3.000       Envelope  diameter :  118.4    
 Molecular Weight: 0.1445E+06   Dry volume         : 0.1752E+06
 Displaced volume: 0.1804E+06   Average atomic rad.:  1.614    
 Number of residuals :    1302
 
 ------  Experimental Curve and fitting ----------- 
 
 Constant subtraction ................................... : Y
 Data file name ......................................... : ASDG.dat
 Title: ? Data from ASDG.dat                                                   
  Maximum angle in the data file ........................ : 0.5004
  Number of experimental points ......................... : 872
  Angular units multiplied by ........................... : 1.000
  Number of points after regriding ...................... : 201
 Electron density of the solvent, e/A**3 ................ : 0.3340
  Number of experimental points used .................... : 200
 Average intensity in the outer part .................... : 2.441e-7
 
 -------  Search limits ---------------   ---  Fitting parameters -------
  DroMin/Max   Ra(Mn/Mx)  ExVol(Min/max) Semax| Dro   Ra     Vol   Chi  Hydra
 0.000 0.075   1.40 1.80 166850. 193906. 0.498|0.020 1.400 188495. 1.786 0.232
  -- RelBCK limits:-0.500 0.500; BCK0 (rel/abs) :  0.161 /  0.393E-07
  
 --------  Radii of gyration  [angstroms] ----------
  
 Guinier fits using the first  12 data pts 
 Experimental curve                                : 35.93 +-  0.02
 Theoretical  curve ..................................... : 35.69
 Radius of Gyration from atomic structure
 Rg ( Atoms - Excluded volume + Shell ) ................. : 34.88
 Rg from the slope of net intensity ..................... : 35.83
 Average electron density ............................... : 0.4093
  
 ----------------  Output files  ------------------
  
 Coefficients   saved to file run200.flm
 CRYSOL data    saved to file run200.sav
 Data fit       saved to file run200.fit
 Intensities    saved to file run200.int
 Net amplitudes saved to file run200.alm
 
   C R Y S O L    Version 2.8  -- 01/02/12  ----  terminated at   05-Mar-2015   10:06:58--
