   C R Y S O L    Version 2.7  -- 11/03/10 
 
 
 -- Program  started  at   24-Jan-2014   15:36:05--
 
 --------  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 .......................................... : ASNP_model.pdb
  Number of atoms read .................................. : 4993
  Number of discarded waters ............................ : 27
 Geometric Center:   75.007   20.108   15.338
  Number of carbons read ................................ : 3179
  Number of nitrogens read .............................. : 868
  Number of oxigens read ................................ : 925
  Number of sulfur atoms read ........................... : 21
 Center of the excess electron density: -0.289  0.116 -0.019
 Electron   Rg   :  24.93       Envelope   Rg      :  25.06    
 Shape      Rg   :  24.93       Envelope  volume   : 0.9805E+05
 Shell    volume : 0.3247E+05   Envelope  surface  :  9762.    
 Shell      Rg   :  32.24       Envelope  radius   :  49.24    
 Shell    width  :  3.000       Envelope  diameter :  87.49    
 Molecular Weight: 0.7070E+05   Dry volume         : 0.8569E+05
 Displaced volume: 0.8776E+05   Average atomic rad.:  1.613    
 Number of residuals :     627
 
 ------  Experimental Curve and fitting ----------- 
 
 Constant subtraction ................................... : Y
 Data file name ......................................... : ASNP.dat
 Title: ? Data from ASNP.dat                                                   
  Maximum angle in the data file ........................ : 0.5004
  Number of experimental points ......................... : 679
  Angular units multiplied by ........................... : 1.000
  Number of experimental points used .................... : 678
  Number of points after regriding ...................... : 201
 Electron density of the solvent, e/A**3 ................ : 0.3340
 Average intensity in the outer part .................... : 4.381e-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  81181.  94346. 0.500|0.022 1.420  81181. 2.230 0.295
  -- RelBCK limits:-0.500 0.500; BCK0 (rel/abs) :  0.449 /  0.197E-06
  
 --------  Radii of gyration  [angstroms] ----------
  
 Guinier fits using the first  16 data pts 
 Experimental curve                                : 26.03 +-  0.01
 Theoretical  curve ..................................... : 25.89
 Radius of Gyration from atomic structure
 Rg ( Atoms - Excluded volume + Shell ) ................. : 25.51
 Rg from the slope of net intensity ..................... : 26.18
 Average electron density ............................... : 0.4637
  
 ----------------  Output files  ------------------
  
 Coefficients   saved to file ASNP_model00.flm
 CRYSOL data    saved to file ASNP_model00.sav
 Data fit       saved to file ASNP_model00.fit
 Intensities    saved to file ASNP_model00.int
 Net amplitudes saved to file ASNP_model00.alm
 
   C R Y S O L    Version 2.7  -- 11/03/10  ----  terminated at   24-Jan-2014   15:37:05--
