   C R Y S O L    Version 2.7  -- 11/03/10 
 
 
 -- Program  started  at   13-May-2014   11:26:42--
 
 --------  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 .......................................... : ASDG_monomer.pdb
  Number of atoms read .................................. : 5117
 Geometric Center:   20.719   30.549  -22.853
  Number of carbons read ................................ : 3256
  Number of nitrogens read .............................. : 922
  Number of oxigens read ................................ : 926
  Number of sulfur atoms read ........................... : 13
 Center of the excess electron density:  0.083  0.075  0.116
 Electron   Rg   :  25.07       Envelope   Rg      :  25.24    
 Shape      Rg   :  25.07       Envelope  volume   : 0.1025E+06
 Shell    volume : 0.3352E+05   Envelope  surface  : 0.1009E+05
 Shell      Rg   :  32.54       Envelope  radius   :  49.11    
 Shell    width  :  3.000       Envelope  diameter :  87.58    
 Molecular Weight: 0.7227E+05   Dry volume         : 0.8760E+05
 Displaced volume: 0.9019E+05   Average atomic rad.:  1.614    
 Number of residuals :     651
 
 ------  Experimental Curve and fitting ----------- 
 
 Constant subtraction ................................... : N
 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 experimental points used .................... : 871
  Number of points after regriding ...................... : 201
 Electron density of the solvent, e/A**3 ................ : 0.3340
 
 -------  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  83425.  96953. 0.500|0.075 1.400  96953.51.260 0.341
  
 --------  Radii of gyration  [angstroms] ----------
  
 Guinier fits using the first  19 data pts 
 Experimental curve                                : 35.85 +-  0.01
 Theoretical  curve ..................................... : 28.36
 Radius of Gyration from atomic structure
 Rg ( Atoms - Excluded volume + Shell ) ................. : 27.57
 Rg from the slope of net intensity ..................... : 28.39
 Average electron density ............................... : 0.3979
  
 ----------------  Output files  ------------------
  
 Coefficients   saved to file ASDG_monomer00.flm
 CRYSOL data    saved to file ASDG_monomer00.sav
 Data fit       saved to file ASDG_monomer00.fit
 Intensities    saved to file ASDG_monomer00.int
 Net amplitudes saved to file ASDG_monomer00.alm
 
   C R Y S O L    Version 2.7  -- 11/03/10  ----  terminated at   13-May-2014   11:27:31--
