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ANALYSIS FOR SELENOCYANATE ANION                     [VZA] 
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Formula           : SE1,C1,N1                                          
Solution chemistry: SE1,[C1,N1]1 -1                                    
All distances below are to the element HG [ mercury      ]


PROTEIN:  1ECD ERYTHROCRUORIN (REDUCED, DEOXY)                     


Bound Ligands :  HEM PROTOPORPHYRIN IX WITH FE2+ AND WATER:
Hev Atom conc.: 	 75% SATURATION  
Precip & conc.: 	   3.750 M	PHOSPHATE                                           
Buffer & conc.: 	   0.000 M	                                                    
Addict & conc.: 	   0.000 M	                                                    
Comments      :                                                     
Reference     : HUBER et.al. 1968 :1969 :1971 :                                                                                                                         
pH    7.0   Soak time =           Hours   Reference number = 112.05  
Site 1:  39  HOH   O     4.14 (-1.00) . . .  
Site 2:  82  THR   O     5.33 ( 6.50) . . H  
      :  85  ALA   O     4.79 ( 5.44) . . H  
      :  86  SER   OG    5.68 ( 4.70) . . H  
      :  61  HOH   O     5.93 (-1.00) . . .  
      :  63  HOH   O     6.00 (-1.00) . . .  
      :  64  HOH   O     3.43 (-1.00) . . .  


PROTEIN:  4PTI TRYPSIN INHIBITOR (BOVINE PANCREAS)                 


Hev Atom conc.: 	  40.000 mM  
Precip & conc.: 	          	                                                    
Buffer & conc.: 	   2.250 M	POTASSIUM/SODIUM PHOSPHATE                          
Addict & conc.: 	          	                                                    
Comments      :                                                     
Reference     : HUBER et.al. 1972 :1970 :                                                                                                                               
pH   10.0   Soak time =           Hours   Reference number = 251.03  
Site 1:  13  PRO   O     4.88 ( 6.98) . . .  
      :  14  CYS   SG    4.82 ( 3.91) d . .  
      :  15  LYS   CE    5.75 ( 3.92) . . .  
      :  16  ALA   N     4.99 ( 6.17) . . E  
      :  36  GLY   O     5.86 ( 7.38) . . E  
      : 102  HOH   O     1.07 (-1.00) . . .  
      : 145  HOH   O     3.65 (-1.00) . . .  
      :  24  ASN   ND2   5.86 ( 8.66) . . E  
      :  26  LYS   NZ    5.77 ( 7.39) . . .  
      : 144  HOH   O     2.80 (-1.00) . . .  
Site 2:  18  ILE   CG2   5.63 ( 6.77) . . E  
      :  19  ILE   CG2   5.40 ( 4.82) . . E  
      :  20  ARG   NE    4.15 ( 3.44) . . E  
      :  21  TYR   CE1   4.55 ( 5.86) . . E  
      :  45  PHE   O     3.68 ( 5.92) . . .  
      :  46  LYS   CD    5.60 ( 3.19) . . .  
      :  47  SER   CB    5.97 ( 4.99) . . .  
      : 127  HOH   O     5.27 (-1.00) . . .  
      : 129  HOH   O     5.62 (-1.00) . . .  
      : 137  HOH   O     5.61 (-1.00) . . .  
Site 3:   3  ASP   OD1   5.26 ( 7.63) . . .  
      : 144  HOH   O     5.77 (-1.00) . . .  
      : 149  HOH   O     5.00 (-1.00) . . .  
      :  14  CYS   SG    5.07 ( 6.46) d . .  
      : 102  HOH   O     5.78 (-1.00) . . .  
      : 145  HOH   O     4.29 (-1.00) . . .