   C R Y S O L    Version 2.8  -- 01/02/12 
 
 
 -- Program  started  at   06-Mar-2015   10:46:47--
 
 --------  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 .......................................... : run1.pdb
  Number of atoms read .................................. : 10216
  Number of skipped rotamers ............................ : 318
 Geometric Center:    0.000    0.000    0.512
  Number of carbons read ................................ : 6502
  Number of nitrogens read .............................. : 1842
  Number of oxigens read ................................ : 1846
  Number of sulfur atoms read ........................... : 26
 Center of the excess electron density:  0.000  0.000  0.044
 Electron   Rg   :  34.66       Envelope   Rg      :  34.28    
 Shape      Rg   :  34.69       Envelope  volume   : 0.2226E+06
 Shell    volume : 0.5256E+05   Envelope  surface  : 0.1621E+05
 Shell      Rg   :  43.61       Envelope  radius   :  57.16    
 Shell    width  :  3.000       Envelope  diameter :  114.3    
 Molecular Weight: 0.1478E+06   Dry volume         : 0.1791E+06
 Displaced volume: 0.1793E+06   Average atomic rad.:  1.612    
 Number of residuals :    1300
 
 ------  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 165863. 192760. 0.498|0.015 1.400 192760. 2.698 0.223
  -- RelBCK limits:-0.500 0.500; BCK0 (rel/abs) : -0.191 / -0.466E-07
  
 --------  Radii of gyration  [angstroms] ----------
  
 Guinier fits using the first  12 data pts 
 Experimental curve                                : 35.93 +-  0.02
 Theoretical  curve ..................................... : 35.89
 Radius of Gyration from atomic structure
 Rg ( Atoms - Excluded volume + Shell ) ................. : 35.11
 Rg from the slope of net intensity ..................... : 36.00
 Average electron density ............................... : 0.4007
  
 ----------------  Output files  ------------------
  
 Coefficients   saved to file run100.flm
 CRYSOL data    saved to file run100.sav
 Data fit       saved to file run100.fit
 Intensities    saved to file run100.int
 Net amplitudes saved to file run100.alm
 
   C R Y S O L    Version 2.8  -- 01/02/12  ----  terminated at   06-Mar-2015   10:47:41--
