load D:\informatics\2curs\1XBR.pdb
define set1 (*.O?* and nucleic)
echo set1 - O in dezocsiriboze
define set2 (*.C?* and nucleic)
echo set2 - C in dezocsiriboze
define set3 (*.O?P and nucleic) 
echo set3 - O in phosphate  
define set4 (*.P and nucleic)
echo set4 - phosphorus
define set5 ((G?.O6, T?.O4, G?.N7, A?.N7, A?.N1, G?.N1, C?.N4, *.N6) and nucleic)
echo set5 - polar from the big borozdka
define set6 (*.C5, *.C6, *.C5m, C?.O2, T?.O2, A?.N3, G?.N3, (*.C8 and purine), (*.C4 and pyrimidine))
echo set6 non-polar from the big borozdka 
define set7 ((C?.O2, T?.O2, A?.N3, G?.N3, G?.N2, T?.N3, C?.N3) and nucleic)                                                                             
echo set7 - polar from the small borozdka                                                                                                                                                          
define set8 (*.C2, *.C3, (*.C4 and purine)) and nucleic)    
echo set8 - non-polar from the small borozdka
pause
define pol_d (within(3.5, set1) and (*.O?? or *.N??) and protein)
echo pol_d - polar surrounding of dezocsiriboze
define unpol_d (within(4.5, set2) and (*.C?? or *.S?? or *.P??) and protein)
echo unpol_d - non-polar surrounding of dezocsiriboze
define pol_p (within(3.5, set3) and (*.O?? or *.N??) and protein)
echo pol_p - polar surrounding of phosphate
define unpol_p (within(4.5, set4) and (*.C?? or *.S?? or *.P??) and protein)
echo unpol_p - non-polar surrounding of phosphate
define pol_bb (within(3.5, set5) and (*.O?? or *.N??) and protein)
echo pol_bb - polar surrounding of the big borozdka
define unpol_bb (within(4.5, set6) and (*.C?? or *.S??) and protein)
echo unpol_bb - non-polar surrounding of the big borozdka
define pol_sb (within(3.5, set7) and (*.O?? or *.N??) and protein)
echo pol_sb - polar surrounding of the small borozdka
define unpol_sb (within(4.5, set8) and (*.C?? or *.S??) and protein)
echo unpol_sb - non-polar surrounding of the small borozdka
