NMR Restraints Grid
| |
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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