NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
493301 | 2o4y | cing | 1-original | 2 | AMBER | distance | NOE | simple |
# # I N T R A # # INTRA sugar-base # # intra H1'-base &rst iat= 1, 1, atnam(1)='H8 ', atnam(2)= 'H1''', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 2, 2, atnam(1)='H6 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 3, 3, atnam(1)='H8 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 4, 4, atnam(1)='H6 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 5, 5, atnam(1)='H8 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 6, 6, atnam(1)='H8 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 7, 7, atnam(1)='H6 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 8, 8, atnam(1)='H8 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 9, 9, atnam(1)='H6 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 10, 10, atnam(1)='H8 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 11, 11, atnam(1)='H6 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 12, 12, atnam(1)='H6 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 13, 13, atnam(1)='H8 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 14, 14, atnam(1)='H6 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 15, 15, atnam(1)='H8 ', atnam(2)= 'H1''', iresid=1, / &rst iat= 16, 16, atnam(1)='H6 ', atnam(2)= 'H1''', iresid=1, / # # intra H2'1-base &rst iat= 1, 1, atnam(1)='H8 ', atnam(2)= 'H2''1', r1= 1.000,r2= 2.000,r3= 3.000,r4= 4.000, iresid=1, / &rst iat= 2, 2, atnam(1)='H6 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 3, 3, atnam(1)='H8 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 4, 4, atnam(1)='H6 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 5, 5, atnam(1)='H8 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 6, 6, atnam(1)='H8 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 7, 7, atnam(1)='H6 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 8, 8, atnam(1)='H8 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 9, 9, atnam(1)='H6 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 10, 10, atnam(1)='H8 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 11, 11, atnam(1)='H6 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 12, 12, atnam(1)='H6 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 13, 13, atnam(1)='H8 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 14, 14, atnam(1)='H6 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 15, 15, atnam(1)='H8 ', atnam(2)= 'H2''1', iresid=1, / &rst iat= 16, 16, atnam(1)='H6 ', atnam(2)= 'H2''1', iresid=1, / # # intra H2'2-base &rst iat= 1, 1, atnam(1)='H8 ', atnam(2)= 'H2''2', r1= 2.000,r2= 3.000,r3= 4.000,r4= 5.000, iresid=1, / &rst iat= 2, 2, atnam(1)='H6 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 3, 3, atnam(1)='H8 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 4, 4, atnam(1)='H6 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 5, 5, atnam(1)='H8 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 6, 6, atnam(1)='H8 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 7, 7, atnam(1)='H6 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 8, 8, atnam(1)='H8 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 9, 9, atnam(1)='H6 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 10, 10, atnam(1)='H8 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 11, 11, atnam(1)='H6 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 12, 12, atnam(1)='H6 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 13, 13, atnam(1)='H8 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 14, 14, atnam(1)='H6 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 15, 15, atnam(1)='H8 ', atnam(2)= 'H2''2', iresid=1, / &rst iat= 16, 16, atnam(1)='H6 ', atnam(2)= 'H2''2', iresid=1, / # # intra H3'-base &rst iat= 1, 1, atnam(1)='H8 ', atnam(2)= 'H3''', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 2, 2, atnam(1)='H6 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 3, 3, atnam(1)='H8 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 4, 4, atnam(1)='H6 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 5, 5, atnam(1)='H8 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 6, 6, atnam(1)='H8 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 7, 7, atnam(1)='H6 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 8, 8, atnam(1)='H8 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 9, 9, atnam(1)='H6 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 10, 10, atnam(1)='H8 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 11, 11, atnam(1)='H6 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 12, 12, atnam(1)='H6 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 13, 13, atnam(1)='H8 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 14, 14, atnam(1)='H6 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 15, 15, atnam(1)='H8 ', atnam(2)= 'H3''', iresid=1, / &rst iat= 16, 16, atnam(1)='H6 ', atnam(2)= 'H3''', r1= 1.500,r2= 2.500,r3= 3.500,r4= 4.500, iresid=1, / # # intra H4'-base &rst iat= 1, 1, atnam(1)='H8 ', atnam(2)= 'H4''', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 2, 2, atnam(1)='H6 ', atnam(2)= 'H4''', r1= 3.500,r2= 4.500,r3= 5.500,r4= 6.500, iresid=1, / &rst iat= 3, 3, atnam(1)='H8 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 5, 5, atnam(1)='H8 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 6, 6, atnam(1)='H8 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 8, 8, atnam(1)='H8 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 10, 10, atnam(1)='H8 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 13, 13, atnam(1)='H8 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 15, 15, atnam(1)='H8 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 4, 4, atnam(1)='H6 ', atnam(2)= 'H4''', r1= 3.000,r2= 4.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 7, 7, atnam(1)='H6 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 9, 9, atnam(1)='H6 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 11, 11, atnam(1)='H6 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 12, 12, atnam(1)='H6 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 14, 14, atnam(1)='H6 ', atnam(2)= 'H4''', iresid=1, / &rst iat= 16, 16, atnam(1)='H6 ', atnam(2)= 'H4''', iresid=1, / # # intra H5'-base &rst iat= 1, 1, atnam(1)='H8 ', atnam(2)='H5''1', r1= 2.000,r2= 3.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 1, 1, atnam(1)='H8 ', atnam(2)='H5''2', iresid=1, / &rst iat= 2, 2, atnam(1)='H6 ', atnam(2)='H5''1', r1= 2.400,r2= 3.400,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 3, 3, atnam(1)='H8 ', atnam(2)='H5''1', iresid=1, / &rst iat= 4, 4, atnam(1)='H6 ', atnam(2)='H5''1', iresid=1, / &rst iat= 5, 5, atnam(1)='H8 ', atnam(2)='H5''1', iresid=1, / &rst iat= 6, 6, atnam(1)='H8 ', atnam(2)='H5''1', iresid=1, / &rst iat= 7, 7, atnam(1)='H6 ', atnam(2)='H5''1', iresid=1, / &rst iat= 8, 8, atnam(1)='H8 ', atnam(2)='H5''1', iresid=1, / &rst iat= 9, 9, atnam(1)='H6 ', atnam(2)='H5''1', iresid=1, / &rst iat= 10, 10, atnam(1)='H8 ', atnam(2)='H5''1', iresid=1, / &rst iat= 11, 11, atnam(1)='H6 ', atnam(2)='H5''1', iresid=1, / &rst iat= 12, 12, atnam(1)='H6 ', atnam(2)='H5''1', iresid=1, / &rst iat= 13, 13, atnam(1)='H8 ', atnam(2)='H5''1', iresid=1, / &rst iat= 14, 14, atnam(1)='H6 ', atnam(2)='H5''1', iresid=1, / &rst iat= 15, 15, atnam(1)='H8 ', atnam(2)='H5''1', iresid=1, / &rst iat= 16, 16, atnam(1)='H6 ', atnam(2)='H5''1', iresid=1, / &rst iat= 2, 2, atnam(1)='H6 ', atnam(2)='H5''2', iresid=1, / &rst iat= 3, 3, atnam(1)='H8 ', atnam(2)='H5''2', iresid=1, / &rst iat= 4, 4, atnam(1)='H6 ', atnam(2)='H5''2', iresid=1, / &rst iat= 5, 5, atnam(1)='H8 ', atnam(2)='H5''2', iresid=1, / &rst iat= 6, 6, atnam(1)='H8 ', atnam(2)='H5''2', iresid=1, / &rst iat= 7, 7, atnam(1)='H6 ', atnam(2)='H5''2', iresid=1, / &rst iat= 8, 8, atnam(1)='H8 ', atnam(2)='H5''2', iresid=1, / &rst iat= 9, 9, atnam(1)='H6 ', atnam(2)='H5''2', iresid=1, / &rst iat= 10, 10, atnam(1)='H8 ', atnam(2)='H5''2', iresid=1, / &rst iat= 11, 11, atnam(1)='H6 ', atnam(2)='H5''2', iresid=1, / &rst iat= 12, 12, atnam(1)='H6 ', atnam(2)='H5''2', iresid=1, / &rst iat= 13, 13, atnam(1)='H8 ', atnam(2)='H5''2', iresid=1, / &rst iat= 14, 14, atnam(1)='H6 ', atnam(2)='H5''2', iresid=1, / &rst iat= 15, 15, atnam(1)='H8 ', atnam(2)='H5''2', iresid=1, / &rst iat= 16, 16, atnam(1)='H6 ', atnam(2)='H5''2', iresid=1, / # # INTRA sugar-sugar # # intrasugar H1'-H4' &rst iat= 1, 1, atnam(1)='H1''', atnam(2)='H4''', r1= 1.500,r2= 2.500,r3= 3.500,r4= 4.500, iresid=1, / &rst iat= 2, 2, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 3, 3, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 5, 5, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 6, 6, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 7, 7, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 9, 9, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 10, 10, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 11, 11, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 12, 12, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 15, 15, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 4, 4, atnam(1)='H1''', atnam(2)='H4''', r1= 1.000,r2= 2.000,r3= 4.000,r4= 5.000, iresid=1, / &rst iat= 8, 8, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 13, 13, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 14, 14, atnam(1)='H1''', atnam(2)='H4''', iresid=1, / &rst iat= 16, 16, atnam(1)='H1''', atnam(2)='H4''', r1= 1.000,r2= 2.000,r3= 3.500,r4= 5.000, iresid=1, / # # intrasugar H4'-H2''2. &rst iat= 3, 3, atnam(1)='H4''', atnam(2)='H2''2', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 5, 5, atnam(1)='H4''', atnam(2)='H2''2', iresid=1, / &rst iat= 15, 15, atnam(1)='H4''', atnam(2)='H2''2', iresid=1, / &rst iat= 16, 16, atnam(1)='H4''', atnam(2)='H2''2', r1= 1.000,r2= 2.000,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 11, 11, atnam(1)='H4''', atnam(2)='H2''2', iresid=1, / &rst iat= 2, 2, atnam(1)='H4''', atnam(2)='H2''2', iresid=1, / &rst iat= 12, 12, atnam(1)='H4''', atnam(2)='H2''2', iresid=1, / &rst iat= 14, 14, atnam(1)='H4''', atnam(2)='H2''2', iresid=1, / &rst iat= 1, 1, atnam(1)='H4''', atnam(2)='H2''2', iresid=1, / # # I N T E R # # INTER sugar-base # # inter H1'-H6/H8 &rst iat= 1, 2, atnam(1)='H1''', atnam(2)= 'H6 ', r1= 2.000,r2= 3.000,r3= 4.000,r4= 5.000, iresid=1, / &rst iat= 2, 3, atnam(1)='H1''', atnam(2)= 'H8 ', iresid=1, / &rst iat= 3, 4, atnam(1)='H1''', atnam(2)= 'H6 ', r1= 2.000,r2= 3.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 4, 5, atnam(1)='H1''', atnam(2)= 'H8 ', iresid=1, / &rst iat= 5, 6, atnam(1)='H1''', atnam(2)= 'H8 ', r1= 2.000,r2= 3.000,r3= 4.000,r4= 5.000, iresid=1, / &rst iat= 6, 7, atnam(1)='H1''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 7, 8, atnam(1)='H1''', atnam(2)= 'H8 ', iresid=1, / &rst iat= 9, 10, atnam(1)='H1''', atnam(2)= 'H8 ', iresid=1, / &rst iat= 10, 11, atnam(1)='H1''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 11, 12, atnam(1)='H1''', atnam(2)= 'H6 ', r1= 2.000,r2= 3.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 12, 13, atnam(1)='H1''', atnam(2)= 'H8 ', r1= 2.500,r2= 3.500,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 13, 14, atnam(1)='H1''', atnam(2)= 'H6 ', r1= 2.000,r2= 3.000,r3= 4.000,r4= 5.000, iresid=1, / &rst iat= 14, 15, atnam(1)='H1''', atnam(2)= 'H8 ', iresid=1, / &rst iat= 15, 16, atnam(1)='H1''', atnam(2)= 'H6 ', iresid=1, / # # inter H1'-H5 &rst iat= 3, 4, atnam(1)='H1''', atnam(2)= 'H5 ', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 6, 7, atnam(1)='H1''', atnam(2)= 'H5 ', iresid=1, / &rst iat= 15, 16, atnam(1)='H1''', atnam(2)= 'H5 ', iresid=1, / # # inter H1'-Me &rst iat= 1, -1, igr2= 2, 2, 2, atnam(1)='H1''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 13, -1, igr2= 14, 14, 14, atnam(1)='H1''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / &rst iat= 11, -1, igr2= 12, 12, 12, atnam(1)='H1''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 3.500,r2= 4.500,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 10, -1, igr2= 11, 11, 11, atnam(1)='H1''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / &rst iat= 10, -1, igr2= 12, 12, 12, atnam(1)='H1''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 4.000,r2= 5.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 9, -1, igr2= 11, 11, 11, atnam(1)='H1''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / # # inter H2'1-H6/H8 &rst iat= 1, 2, atnam(1)='H2''1', atnam(2)= 'H6 ', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 2, 3, atnam(1)='H2''1', atnam(2)= 'H8 ', iresid=1, / &rst iat= 3, 4, atnam(1)='H2''1', atnam(2)= 'H6 ', iresid=1, / &rst iat= 4, 5, atnam(1)='H2''1', atnam(2)= 'H8 ', iresid=1, / &rst iat= 7, 8, atnam(1)='H2''1', atnam(2)= 'H8 ', iresid=1, / &rst iat= 9, 10, atnam(1)='H2''1', atnam(2)= 'H8 ', iresid=1, / &rst iat= 10, 11, atnam(1)='H2''1', atnam(2)= 'H6 ', iresid=1, / &rst iat= 11, 12, atnam(1)='H2''1', atnam(2)= 'H6 ', iresid=1, / &rst iat= 12, 13, atnam(1)='H2''1', atnam(2)= 'H8 ', iresid=1, / &rst iat= 13, 14, atnam(1)='H2''1', atnam(2)= 'H6 ', iresid=1, / &rst iat= 14, 15, atnam(1)='H2''1', atnam(2)= 'H8 ', iresid=1, / &rst iat= 15, 16, atnam(1)='H2''1', atnam(2)= 'H6 ', iresid=1, / &rst iat= 5, 6, atnam(1)='H2''1', atnam(2)= 'H8 ', r1= 2.000,r2= 3.000,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 6, 7, atnam(1)='H2''1', atnam(2)= 'H6 ', iresid=1, / # # inter H2'1-H5 &rst iat= 3, 4, atnam(1)='H2''1', atnam(2)= 'H5 ', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 6, 7, atnam(1)='H2''1', atnam(2)= 'H5 ', iresid=1, / &rst iat= 15, 16, atnam(1)='H2''1', atnam(2)= 'H5 ', iresid=1, / # # inter H2'1-Me &rst iat= 1, -1, igr2= 2, 2, 2, atnam(1)='H2''1', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 2.000,r2= 3.000,r3= 4.000,r4= 5.000, iresid=1, / &rst iat= 13, -1, igr2= 14, 14, 14, atnam(1)='H2''1', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / &rst iat= 11, -1, igr2= 12, 12, 12, atnam(1)='H2''1', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 10, -1, igr2= 11, 11, 11, atnam(1)='H2''1', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 2.000,r2= 3.000,r3= 4.500,r4= 5.500, iresid=1, / # # inter H2'2-H6/H8 &rst iat= 1, 2, atnam(1)='H2''2', atnam(2)= 'H6 ', r1= 1.500,r2= 2.500,r3= 4.000,r4= 5.000, iresid=1, / &rst iat= 2, 3, atnam(1)='H2''2', atnam(2)= 'H8 ', iresid=1, / &rst iat= 3, 4, atnam(1)='H2''2', atnam(2)= 'H6 ', iresid=1, / &rst iat= 7, 8, atnam(1)='H2''2', atnam(2)= 'H8 ', iresid=1, / &rst iat= 9, 10, atnam(1)='H2''2', atnam(2)= 'H8 ', iresid=1, / &rst iat= 10, 11, atnam(1)='H2''2', atnam(2)= 'H6 ', iresid=1, / &rst iat= 12, 13, atnam(1)='H2''2', atnam(2)= 'H8 ', iresid=1, / &rst iat= 13, 14, atnam(1)='H2''2', atnam(2)= 'H6 ', iresid=1, / &rst iat= 14, 15, atnam(1)='H2''2', atnam(2)= 'H8 ', iresid=1, / &rst iat= 15, 16, atnam(1)='H2''2', atnam(2)= 'H6 ', iresid=1, / &rst iat= 4, 5, atnam(1)='H2''2', atnam(2)= 'H8 ', r1= 2.000,r2= 3.000,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 11, 12, atnam(1)='H2''2', atnam(2)= 'H6 ', iresid=1, / &rst iat= 5, 6, atnam(1)='H2''2', atnam(2)= 'H8 ', r1= 1.000,r2= 2.000,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 6, 7, atnam(1)='H2''2', atnam(2)= 'H6 ', iresid=1, / # # inter H2'2-H5 &rst iat= 3, 4, atnam(1)='H2''2', atnam(2)= 'H5 ', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 6, 7, atnam(1)='H2''2', atnam(2)= 'H5 ', iresid=1, / &rst iat= 15, 16, atnam(1)='H2''2', atnam(2)= 'H5 ', iresid=1, / # # inter H2'2-Me &rst iat= 1, -1, igr2= 2, 2, 2, atnam(1)='H2''2', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 1.500,r2= 2.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 10, -1, igr2= 11, 11, 11, atnam(1)='H2''1', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / &rst iat= 13, -1, igr2= 14, 14, 14, atnam(1)='H2''1', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / &rst iat= 11, -1, igr2= 12, 12, 12, atnam(1)='H2''2', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / # # inter H3'-H6/H8 &rst iat= 1, 2, atnam(1)='H3''', atnam(2)= 'H6 ', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 2, 3, atnam(1)='H3''', atnam(2)= 'H8 ', iresid=1, / &rst iat= 4, 5, atnam(1)='H3''', atnam(2)= 'H8 ', iresid=1, / &rst iat= 6, 7, atnam(1)='H3''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 9, 10, atnam(1)='H3''', atnam(2)= 'H8 ', iresid=1, / &rst iat= 10, 11, atnam(1)='H3''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 11, 12, atnam(1)='H3''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 13, 14, atnam(1)='H3''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 14, 15, atnam(1)='H3''', atnam(2)= 'H8 ', iresid=1, / &rst iat= 15, 16, atnam(1)='H3''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 3, 4, atnam(1)='H3''', atnam(2)= 'H6 ', r1= 3.500,r2= 4.500,r3= 5.500,r4= 6.500, iresid=1, / &rst iat= 5, 6, atnam(1)='H3''', atnam(2)= 'H8 ', r1= 3.000,r2= 4.000,r3= 5.500,r4= 6.500, iresid=1, / &rst iat= 12, 13, atnam(1)='H3''', atnam(2)= 'H8 ', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 7, 8, atnam(1)='H3''', atnam(2)= 'H8 ', iresid=1, / # # inter H3'-Me &rst iat= 1, -1, igr2= 2, 2, 2, atnam(1)='H3''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 13, -1, igr2= 14, 14, 14, atnam(1)='H3''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / &rst iat= 11, -1, igr2= 12, 12, 12, atnam(1)='H3''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 10, -1, igr2= 11, 11, 11, atnam(1)='H3''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / # # inter H4'-H6/H8 &rst iat= 5, 6, atnam(1)='H4''', atnam(2)= 'H8 ', r1= 4.000,r2= 5.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 6, 7, atnam(1)='H4''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 10, 11, atnam(1)='H4''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 13, 14, atnam(1)='H4''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 15, 16, atnam(1)='H4''', atnam(2)= 'H6 ', iresid=1, / &rst iat= 12, 13, atnam(1)='H4''', atnam(2)= 'H8 ', r1= 3.500,r2= 4.500,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 11, 12, atnam(1)='H4''', atnam(2)= 'H6 ', r1= 4.000,r2= 5.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 9, 10, atnam(1)='H4''', atnam(2)= 'H8 ', r1= 3.500,r2= 4.500,r3= 98.000,r4= 99.000, iresid=1, / # # INTER base-base: # # inter Ar-Ar: &rst iat= 1, 2, atnam(1)='H8 ', atnam(2)='H6 ', r1= 3.500,r2= 4.500,r3= 5.500,r4= 6.500, iresid=1, / &rst iat= 2, 3, atnam(1)='H6 ', atnam(2)='H8 ', iresid=1, / &rst iat= 3, 4, atnam(1)='H8 ', atnam(2)='H6 ', iresid=1, / &rst iat= 4, 5, atnam(1)='H6 ', atnam(2)='H8 ', iresid=1, / &rst iat= 5, 6, atnam(1)='H8 ', atnam(2)='H8 ', iresid=1, / &rst iat= 6, 7, atnam(1)='H8 ', atnam(2)='H6 ', iresid=1, / &rst iat= 7, 8, atnam(1)='H6 ', atnam(2)='H8 ', iresid=1, / &rst iat= 9, 10, atnam(1)='H6 ', atnam(2)='H8 ', iresid=1, / &rst iat= 10, 11, atnam(1)='H8 ', atnam(2)='H6 ', iresid=1, / &rst iat= 11, 12, atnam(1)='H6 ', atnam(2)='H6 ', iresid=1, / &rst iat= 12, 13, atnam(1)='H6 ', atnam(2)='H8 ', r1= 3.000,r2= 5.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 13, 14, atnam(1)='H8 ', atnam(2)='H6 ', iresid=1, / &rst iat= 14, 15, atnam(1)='H6 ', atnam(2)='H8 ', r1= 3.500,r2= 4.500,r3= 5.500,r4= 6.500, iresid=1, / &rst iat= 15, 16, atnam(1)='H8 ', atnam(2)='H6 ', iresid=1, / # # inter Ar-H5 &rst iat= 3, 4, atnam(1)='H8 ', atnam(2)= 'H5 ', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 6, 7, atnam(1)='H8 ', atnam(2)= 'H5 ', iresid=1, / &rst iat= 15, 16, atnam(1)='H8 ', atnam(2)= 'H5 ', iresid=1, / # these reverse are also detected (very weak): &rst iat= 8, 7, atnam(1)='H8 ', atnam(2)= 'H5 ', r1= 4.000,r2= 5.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 10, 9, atnam(1)='H8 ', atnam(2)= 'H5 ', iresid=1, / # # inter Ar-Me &rst iat= 1, -1, igr2= 2, 2, 2, atnam(1)='H8 ', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 2.000,r2= 3.000,r3= 4.000,r4= 5.000, iresid=1, / &rst iat= 10, -1, igr2= 11, 11, 11, atnam(1)='H8 ', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / &rst iat= 13, -1, igr2= 14, 14, 14, atnam(1)='H8 ', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / &rst iat= 11, -1, igr2= 12, 12, 12, atnam(1)='H6 ', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 2.500,r2= 3.500,r3= 5.000,r4= 6.000, iresid=1, / # # inter Me-Me &rst iat= -1, -1, igr1= 11, 11, 11, igr2= 12, 12, 12, grnam1(1)='H71',grnam1(2)= 'H72',grnam1(3)='H73', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 1.000,r2= 2.000,r3= 5.000,r4= 6.000, iresid=1, / # # A D E N I N E H 2 s # # with H1': # H2 intra &rst iat= 3, 3, atnam(1)='H2 ', atnam(2)='H1''', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 6, 6, atnam(1)='H2 ', atnam(2)='H1''', iresid=1, / &rst iat= 15, 15, atnam(1)='H2 ', atnam(2)='H1''', iresid=1, / # H2 seq &rst iat= 3, 4, atnam(1)='H2 ', atnam(2)='H1''', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 6, 7, atnam(1)='H2 ', atnam(2)='H1''', iresid=1, / &rst iat= 15, 16, atnam(1)='H2 ', atnam(2)='H1''', iresid=1, / # H2 comp &rst iat= 3, 14, atnam(1)='H2 ', atnam(2)='H1''', r1= 3.500,r2= 4.500,r3= 5.500,r4= 6.500, iresid=1, / &rst iat= 6, 11, atnam(1)='H2 ', atnam(2)='H1''', iresid=1, / &rst iat= 15, 2, atnam(1)='H2 ', atnam(2)='H1''', iresid=1, / # H2 cross &rst iat= 3, 15, atnam(1)='H2 ', atnam(2)='H1''', r1= 3.500,r2= 4.500,r3= 5.500,r4= 6.500, iresid=1, / &rst iat= 15, 3, atnam(1)='H2 ', atnam(2)='H1''', iresid=1, / &rst iat= 6, 12, atnam(1)='H2 ', atnam(2)='H1''', r1= 4.000,r2= 5.000,r3= 6.000,r4= 7.000, iresid=1, / # A6 H2-N5: &rst iat= 6, 5, atnam(1)='H2 ', atnam(2)='H1''', iresid=1, / # # with Ar: &rst iat= 3, 4, atnam(1)='H2 ', atnam(2)='H6 ', r1= 4.000,r2= 5.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 15, 16, atnam(1)='H2 ', atnam(2)='H6 ', iresid=1, / &rst iat= 6, 7, atnam(1)='H2 ', atnam(2)='H6 ', iresid=1, / # H2-H2 cross: &rst iat= 3, 15, atnam(1)='H2 ', atnam(2)='H2 ', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / # # N I C E X T R A A R O M A T I C S # # NIC H2 # intra &rst iat= 5, 5, atnam(1)='H2 ', atnam(2)= 'H1''', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / # inter &rst iat= 5, 12, atnam(1)='H2 ', atnam(2)= 'H1''', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / # # NIC H3 # intra &rst iat= 5, 5, atnam(1)='H3 ', atnam(2)= 'H1''', r1= 1.000,r2= 2.000,r3= 3.000,r4= 4.000, iresid=1, / # inter &rst iat= 5, 6, atnam(1)='H3 ', atnam(2)= 'H2 ', r1= 3.500,r2= 4.500,r3= 5.500,r4= 6.500, iresid=1, / &rst iat= 5, 6, atnam(1)='H3 ', atnam(2)= 'H8 ', r1= 4.000,r2= 5.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 5, 6, atnam(1)='H3 ', atnam(2)= 'H1''', r1= 4.000,r2= 5.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 5, 6, atnam(1)='H3 ', atnam(2)= 'H4''', r1= 4.000,r2= 5.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 5, 13, atnam(1)='H3 ', atnam(2)= 'H1''', r1= 4.000,r2= 5.000,r3= 6.500,r4= 7.500, iresid=1, / # # NIC H6 # inter &rst iat= 5, 4, atnam(1)='H6 ', atnam(2)= 'H5 ', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 5, 6, atnam(1)='H6 ', atnam(2)= 'H2 ', r1= 3.500,r2= 4.500,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 5, 12, atnam(1)='H6 ', atnam(2)= 'H6 ', r1= 3.500,r2= 4.500,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 5, 11, atnam(1)='H6 ', atnam(2)= 'H1''', r1= 3.500,r2= 4.500,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 5, -1, igr2= 12, 12, 12, atnam(1)='H6 ', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 2.500,r2= 3.500,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 5, -1, igr2= 11, 11, 11, atnam(1)='H6 ', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 4.500,r2= 5.500,r3= 6.500,r4= 7.500, iresid=1, / # # INTER sugar-sugar # # H1'-H1' &rst iat= 1, 2, atnam(1)='H1''', atnam(2)='H1''', r1= 3.500,r2= 4.500,r3= 5.500,r4= 6.500, iresid=1, / &rst iat= 2, 3, atnam(1)='H1''', atnam(2)='H1''', iresid=1, / &rst iat= 3, 4, atnam(1)='H1''', atnam(2)='H1''', iresid=1, / &rst iat= 5, 6, atnam(1)='H1''', atnam(2)='H1''', iresid=1, / &rst iat= 6, 7, atnam(1)='H1''', atnam(2)='H1''', iresid=1, / &rst iat= 7, 8, atnam(1)='H1''', atnam(2)='H1''', iresid=1, / &rst iat= 9, 10, atnam(1)='H1''', atnam(2)='H1''', iresid=1, / &rst iat= 10, 11, atnam(1)='H1''', atnam(2)='H1''', iresid=1, / &rst iat= 13, 14, atnam(1)='H1''', atnam(2)='H1''', iresid=1, / &rst iat= 14, 15, atnam(1)='H1''', atnam(2)='H1''', iresid=1, / &rst iat= 15, 16, atnam(1)='H1''', atnam(2)='H1''', r1= 3.000,r2= 4.000,r3= 5.000,r4= 6.000, iresid=1, / # &rst iat= 11, 12, atnam(1)='H1''', atnam(2)='H1''', r1= 4.500,r2= 5.500,r3= 98.000,r4= 99.000, iresid=1, / # # H2'-H5' &rst iat= 1, 2, atnam(1)='H2''1', atnam(2)='H5''1', r1= 1.800,r2= 2.800,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 1, 2, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 1, 2, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 1, 2, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 2, 3, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 2, 3, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 2, 3, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 2, 3, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 3, 4, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 3, 4, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 3, 4, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 3, 4, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 4, 5, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 4, 5, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 4, 5, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 4, 5, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 5, 6, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 5, 6, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 5, 6, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 5, 6, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 6, 7, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 6, 7, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 6, 7, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 6, 7, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 7, 8, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 7, 8, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 7, 8, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 7, 8, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 9, 10, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 9, 10, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 9, 10, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 9, 10, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 10, 11, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 10, 11, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 10, 11, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 10, 11, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 11, 12, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 11, 12, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 11, 12, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 11, 12, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 12, 13, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 12, 13, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 12, 13, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 12, 13, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 13, 14, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 13, 14, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 13, 14, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 13, 14, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 14, 15, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 14, 15, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 14, 15, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 14, 15, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / &rst iat= 15, 16, atnam(1)='H2''1', atnam(2)='H5''1', iresid=1, / &rst iat= 15, 16, atnam(1)='H2''1', atnam(2)='H5''2', iresid=1, / &rst iat= 15, 16, atnam(1)='H2''2', atnam(2)='H5''1', iresid=1, / &rst iat= 15, 16, atnam(1)='H2''2', atnam(2)='H5''2', iresid=1, / # # H1'-H5' &rst iat= 1, 2, atnam(1)='H1''', atnam(2)='H5''1', r1= 1.800,r2= 2.800,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 1, 2, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 2, 3, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 2, 3, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 3, 4, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 3, 4, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 4, 5, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 4, 5, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 5, 6, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 5, 6, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 6, 7, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 6, 7, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 7, 8, atnam(1)='H1''', atnam(2)='H5''1', r1= 1.800,r2= 2.800,r3= 4.500,r4= 5.500, iresid=1, / &rst iat= 7, 8, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 9, 10, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 9, 10, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 10, 11, atnam(1)='H1''', atnam(2)='H5''1', r1= 1.800,r2= 2.800,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 10, 11, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 11, 12, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 11, 12, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 12, 13, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 12, 13, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 13, 14, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 13, 14, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 14, 15, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 14, 15, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 15, 16, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, / &rst iat= 15, 16, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, / &rst iat= 12, -1, igr2= 13, 13, atnam(1)='H1''', grnam2(1)='H5''1',grnam2(2)= 'H5''2', r1= 1.500,r2= 2.500,r3= 5.000,r4= 6.000, iresid=1, / # # E X C H A N G E A B L E S # # IMINOS # # imino-imino seq: &rst iat= 1, 2, atnam(1)='H1 ', atnam(2)='H3 ', r1= 2.000,r2= 3.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 2, 14, atnam(1)='H3 ', atnam(2)='H3 ', iresid=1, / &rst iat= 14, 13, atnam(1)='H3 ', atnam(2)='H1 ', iresid=1, / &rst iat= 10, 8, atnam(1)='H1 ', atnam(2)='H1 ', iresid=1, / # # T H3-A H2 bp: &rst iat= 2, 15, atnam(1)='H3 ', atnam(2)='H2 ', r1= 1.000,r2= 2.000,r3= 4.000,r4= 5.000, iresid=1, / &rst iat= 14, 3, atnam(1)='H3 ', atnam(2)='H2 ', iresid=1, / # # T H3-A H2 seq: &rst iat= 2, 3, atnam(1)='H3 ', atnam(2)='H2 ', r1= 3.000,r2= 4.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 14, 15, atnam(1)='H3 ', atnam(2)='H2 ', r1= 2.000,r2= 3.000,r3= 5.000,r4= 6.000, iresid=1, / # # T H3-H1' intra: &rst iat= 2, 2, atnam(1)='H3 ', atnam(2)='H1''', r1= 3.000,r2= 4.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 14, 14, atnam(1)='H3 ', atnam(2)='H1''', iresid=1, / # # G H1-C amino bp: &rst iat= 1, 16, atnam(1)='H1 ', atnam(2)='H41 ', r1= 1.000,r2= 2.000,r3= 5.000,r4= 6.000, iresid=1, / &rst iat= 1, 16, atnam(1)='H1 ', atnam(2)='H42 ', iresid=1, / &rst iat= 8, 9, atnam(1)='H1 ', atnam(2)='H41 ', iresid=1, / &rst iat= 8, 9, atnam(1)='H1 ', atnam(2)='H42 ', iresid=1, / &rst iat= 10, 7, atnam(1)='H1 ', atnam(2)='H41 ', iresid=1, / &rst iat= 10, 7, atnam(1)='H1 ', atnam(2)='H42 ', iresid=1, / &rst iat= 13, 4, atnam(1)='H1 ', atnam(2)='H41 ', iresid=1, / &rst iat= 13, 4, atnam(1)='H1 ', atnam(2)='H42 ', iresid=1, / # # G H1-C H5 bp: &rst iat= 8, 9, atnam(1)='H1 ', atnam(2)='H5 ', r1= 3.000,r2= 4.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 10, 7, atnam(1)='H1 ', atnam(2)='H5 ', iresid=1, / &rst iat= 13, 4, atnam(1)='H1 ', atnam(2)='H5 ', iresid=1, / # # G H1-C H1' bp &rst iat= 8, 9, atnam(1)='H1 ', atnam(2)='H1''', r1= 3.000,r2= 4.000,r3= 6.000,r4= 7.000, iresid=1, / # # G H1-A H2 cross: &rst iat= 13, 3, atnam(1)='H1 ', atnam(2)='H2 ', iresid=1, / # # G13 H1 - NIC: &rst iat= 13, 5, atnam(1)='H1 ', atnam(2)='H6 ', r1= 3.500,r2= 4.500,r3= 7.000,r4= 8.000, iresid=1, / &rst iat= 13, 5, atnam(1)='H1 ', atnam(2)='H2 ', iresid=1, / &rst iat= 13, 5, atnam(1)='H1 ', atnam(2)='H3 ', iresid=1, / # &rst iat= 13, -1, igr2= 12, 12, 12, atnam(1)='H1 ', grnam2(1)='H71',grnam2(2)= 'H72', grnam2(3)= 'H73', r1= 2.000,r2= 3.000,r3= 6.500,r4= 7.500, iresid=1, / # # AMINOS # # C H42(exposed)-(n-1)H6/H8 seq: &rst iat= 4, 3, atnam(1)='H42 ', atnam(2)='H8 ', r1= 3.000,r2= 4.000,r3= 6.000,r4= 7.000, iresid=1, / &rst iat= 16, 15, atnam(1)='H42 ', atnam(2)='H8 ', iresid=1, / # # R E P U L S I V E # &rst iat= -1, -1, igr1= 1, 1, igr2= 2, 2, 2, grnam1(1)='H5''1',grnam1(2)= 'H5''2', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 4.000,r2= 5.000,r3= 7.000,r4= 8.000, iresid=1, / # &rst iat= 5, 7, atnam(1)='H6 ', atnam(2)='H2''1', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 5, 7, atnam(1)='H6 ', atnam(2)='H2''2', iresid=1, / &rst iat= 5, 11, atnam(1)='H6 ', atnam(2)='H2''1', iresid=1, / &rst iat= 5, 11, atnam(1)='H6 ', atnam(2)='H2''2', iresid=1, / &rst iat= 5, 11, atnam(1)='H6 ', atnam(2)='H3''', iresid=1, / # &rst iat= 6, 7, atnam(1)='H2 ', atnam(2)='H5 ', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 6, 9, atnam(1)='H2 ', atnam(2)='H1''', iresid=1, / &rst iat= 6, 11, atnam(1)='H2 ', atnam(2)='H3''', iresid=1, / &rst iat= 6, 11, atnam(1)='H2 ', atnam(2)='H4''', r1= 4.000,r2= 5.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 6, -1, igr2= 12, 12, 12, atnam(1)='H2 ', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, / # &rst iat= 7, -1, igr2= 8, 8, atnam(1)='H1''', grnam2(1)='H2''1',grnam2(2)='H2''2', r1= 4.000,r2= 5.000,r3= 7.000,r4= 8.000, iresid=1, / &rst iat= 8, 7, atnam(1)='H2''1', atnam(2)='H6 ', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 8, 7, atnam(1)='H2''2', atnam(2)='H6 ', iresid=1, / # &rst iat= 8, 11, atnam(1)='H1''', atnam(2)='H4''', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 8, -1, igr2= 11, 11, 11, atnam(1)='H1''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 8, -1, igr2= 12, 12, 12, atnam(1)='H3''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / # &rst iat= 9, -1, igr2= 11, 11, 11, atnam(1)='H5 ', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 9, -1, igr2= 11, 11, 11, atnam(1)='H6 ', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', iresid=1, / # &rst iat= 10, -1, igr2= 11, 11, 11, atnam(1)='H4''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 3.500,r2= 4.500,r3= 98.000,r4= 99.000, iresid=1, / # &rst iat= 11, 12, atnam(1)='H1''', atnam(2)='H3''', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 11, -1, igr2= 12, 12, 12, atnam(1)='H4''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 3.500,r2= 4.500,r3= 98.000,r4= 99.000, iresid=1, / # &rst iat= 15, 14, atnam(1)='H3''', atnam(2)='H2''1', r1= 3.500,r2= 4.500,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 15, 14, atnam(1)='H3''', atnam(2)='H2''2', iresid=1, / &rst iat= 15, 16, atnam(1)='H1''', atnam(2)='H3''', iresid=1, / &rst iat= 15, 16, atnam(1)='H1''', atnam(2)='H2''1', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 15, 16, atnam(1)='H1''', atnam(2)='H2''2', iresid=1, / &rst iat= 15, 16, atnam(1)='H2 ', atnam(2)='H2''1', r1= 3.500,r2= 4.500,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 15, 16, atnam(1)='H2 ', atnam(2)='H2''2', iresid=1, / # # &rst iat= 16, 1, atnam(1)='H1''', atnam(2)='H8 ', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, / &rst iat= 16, -1, igr2= 2, 2, 2, atnam(1)='H1''', grnam2(1)='H71',grnam2(2)= 'H72',grnam2(3)='H73', r1= 5.000,r2= 6.000,r3= 98.000,r4= 99.000, iresid=1, /
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