NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type subtype subsubtype
27594 2ro2 cing 1-original 2 AMBER distance NOE simple


# DISTANCE STEM INTRA
 &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)='H8  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat=  3,  3, atnam(1)='H8  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat=  4,  4, atnam(1)='H8  ', 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)='H6  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat= 16, 16, atnam(1)='H8  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat= 17, 17, atnam(1)='H8  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat= 18, 18, atnam(1)='H6  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat= 19, 19, atnam(1)='H6  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat= 20, 20, atnam(1)='H6  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat= 21, 21, atnam(1)='H6  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat= 22, 22, atnam(1)='H6  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat= 23, 23, atnam(1)='H6  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat=  1,  1, atnam(1)='H8  ', atnam(2)=   'H2''1',
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /   
 &rst iat=  2,  2, atnam(1)='H8  ', 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)='H8  ', 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)='H6  ', atnam(2)=   'H2''1', iresid=1, /   
 &rst iat= 16, 16, atnam(1)='H8  ', atnam(2)=   'H2''1', iresid=1, /   
 &rst iat= 17, 17, atnam(1)='H8  ', atnam(2)=   'H2''1', iresid=1, /   
 &rst iat= 18, 18, atnam(1)='H6  ', atnam(2)=   'H2''1', iresid=1, /   
 &rst iat= 19, 19, atnam(1)='H6  ', atnam(2)=   'H2''1', iresid=1, /   
 &rst iat= 20, 20, atnam(1)='H6  ', atnam(2)=   'H2''1', iresid=1, /   
 &rst iat= 21, 21, atnam(1)='H6  ', atnam(2)=   'H2''1', iresid=1, /   
 &rst iat= 22, 22, atnam(1)='H6  ', atnam(2)=   'H2''1', iresid=1, /   
 &rst iat= 23, 23, atnam(1)='H6  ', atnam(2)=   'H2''1', iresid=1, /   
 &rst iat=  1,  1, atnam(1)='H8  ', atnam(2)= 'H3''',
     r1=   1.500,r2=   2.500,r3=   3.500,r4=   4.500, iresid=1, /   
 &rst iat=  2,  2, atnam(1)='H8  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat=  3,  3, atnam(1)='H8  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat=  4,  4, atnam(1)='H8  ', 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)='H6  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat= 16, 16, atnam(1)='H8  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat= 17, 17, atnam(1)='H8  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat= 18, 18, atnam(1)='H6  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat= 19, 19, atnam(1)='H6  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat= 20, 20, atnam(1)='H6  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat= 21, 21, atnam(1)='H6  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat= 22, 22, atnam(1)='H6  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat= 23, 23, atnam(1)='H6  ', atnam(2)= 'H3''', iresid=1, /   
 &rst iat=  1,  1, atnam(1)='H8  ', atnam(2)= 'H4''',
     r1=   2.500,r2=   3.500,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat=  2,  2, atnam(1)='H8  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat=  3,  3, atnam(1)='H8  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat=  4,  4, 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=  7,  7, atnam(1)='H6  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat=  8,  8, atnam(1)='H6  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 16, 16, atnam(1)='H8  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 17, 17, atnam(1)='H8  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 18, 18, atnam(1)='H6  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 19, 19, atnam(1)='H6  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 20, 20, atnam(1)='H6  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 21, 21, atnam(1)='H6  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 22, 22, atnam(1)='H6  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 23, 23, atnam(1)='H6  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat=  1,  1, atnam(1)='H8  ', atnam(2)='H5''1',
     r1=   2.500,r2=   3.500,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat=  2,  2, atnam(1)='H8  ', atnam(2)='H5''1', iresid=1, /
 &rst iat=  3,  3, atnam(1)='H8  ', atnam(2)='H5''1', iresid=1, /
 &rst iat=  4,  4, atnam(1)='H8  ', atnam(2)='H5''1', iresid=1, /
 &rst iat=  5,  5, atnam(1)='H8  ', atnam(2)='H5''1', 
     r1=   2.500,r2=   3.500,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat=  6,  6, atnam(1)='H8  ', atnam(2)='H5''1', 
     r1=   2.500,r2=   3.500,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat=  7,  7, atnam(1)='H6  ', atnam(2)='H5''1', iresid=1, /
 &rst iat=  8,  8, atnam(1)='H6  ', atnam(2)='H5''1', iresid=1, /
 &rst iat= 16, 16, atnam(1)='H8  ', atnam(2)='H5''1', iresid=1, /
 &rst iat= 17, 17, atnam(1)='H8  ', atnam(2)='H5''1', iresid=1, /
 &rst iat= 18, 18, atnam(1)='H6  ', atnam(2)='H5''1', iresid=1, /
 &rst iat= 19, 19, atnam(1)='H6  ', atnam(2)='H5''1', iresid=1, /
 &rst iat= 20, 20, atnam(1)='H6  ', atnam(2)='H5''1', iresid=1, /
 &rst iat= 21, 21, atnam(1)='H6  ', atnam(2)='H5''1', iresid=1, /
 &rst iat= 22, 22, atnam(1)='H6  ', atnam(2)='H5''1', iresid=1, /
 &rst iat= 23, 23, atnam(1)='H6  ', atnam(2)='H5''1', iresid=1, /
 &rst iat=  1,  1, atnam(1)='H8  ', atnam(2)='H5''2', iresid=1, /
 &rst iat=  2,  2, atnam(1)='H8  ', 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)='H8  ', atnam(2)='H5''2', iresid=1, /
 &rst iat=  5,  5, atnam(1)='H8  ', atnam(2)='H5''2', 
     r1=   1.000,r2=   2.000,r3=   3.500,r4=   4.500, iresid=1, / 
 &rst iat=  6,  6, atnam(1)='H8  ', atnam(2)='H5''2', 
     r1=   2.500,r2=   3.500,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat=  7,  7, atnam(1)='H6  ', atnam(2)='H5''2', iresid=1, /
 &rst iat=  8,  8, atnam(1)='H6  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 16, 16, atnam(1)='H8  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 17, 17, atnam(1)='H8  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 18, 18, atnam(1)='H6  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 19, 19, atnam(1)='H6  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 20, 20, atnam(1)='H6  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 21, 21, atnam(1)='H6  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 22, 22, atnam(1)='H6  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 23, 23, atnam(1)='H6  ', atnam(2)='H5''2', iresid=1, /
 &rst iat=  4,  4, atnam(1)='H2  ', atnam(2)='H1''',
     r1=   3.500,r2=   4.500,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat=  6,  6, atnam(1)='H2  ', atnam(2)='H1''',  iresid=1, /   
# DISTANCE STEM INTER
 &rst iat=  1,  2, atnam(1)='H1''', atnam(2)= 'H8  ',
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat=  2,  3, atnam(1)='H1''', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat=  3,  4, atnam(1)='H1''', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat=  4,  5, atnam(1)='H1''', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat=  5,  6, atnam(1)='H1''', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat=  6,  7, atnam(1)='H1''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat=  7,  8, atnam(1)='H1''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 16, 17, atnam(1)='H1''', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat= 17, 18, atnam(1)='H1''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 18, 19, atnam(1)='H1''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 19, 20, atnam(1)='H1''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 20, 21, atnam(1)='H1''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 21, 22, atnam(1)='H1''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 22, 23, atnam(1)='H1''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat=  1,  2, atnam(1)='H2''1', atnam(2)= 'H8  ',
     r1=   0.000,r2=   0.000,r3=   2.500,r4=   3.500, 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)= 'H8  ', iresid=1, /   
 &rst iat=  4,  5, atnam(1)='H2''1', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat=  5,  6, atnam(1)='H2''1', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat=  6,  7, atnam(1)='H2''1', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat=  7,  8, atnam(1)='H2''1', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 16, 17, atnam(1)='H2''1', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat= 17, 18, atnam(1)='H2''1', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 18, 19, atnam(1)='H2''1', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 19, 20, atnam(1)='H2''1', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 20, 21, atnam(1)='H2''1', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 21, 22, atnam(1)='H2''1', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 22, 23, atnam(1)='H2''1', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat=  1,  2, atnam(1)='H3''', atnam(2)= 'H8  ',
     r1=   1.500,r2=   2.500,r3=   3.500,r4=   4.500, iresid=1, /   
 &rst iat=  2,  3, atnam(1)='H3''', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat=  3,  4, atnam(1)='H3''', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat=  4,  5, atnam(1)='H3''', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat=  5,  6, atnam(1)='H3''', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat=  6,  7, atnam(1)='H3''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat=  7,  8, atnam(1)='H3''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 16, 17, atnam(1)='H3''', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat= 17, 18, atnam(1)='H3''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 18, 19, atnam(1)='H3''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 19, 20, atnam(1)='H3''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 20, 21, atnam(1)='H3''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 21, 22, atnam(1)='H3''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat= 22, 23, atnam(1)='H3''', atnam(2)= 'H6  ', iresid=1, /   
 &rst iat=  6,  7, atnam(1)='H1''', atnam(2)= 'H5  ',
     r1=   4.000,r2=   5.000,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat= 17, 18, atnam(1)='H1''', atnam(2)= 'H5  ', iresid=1, /
 &rst iat= 19, 20, atnam(1)='H1''', atnam(2)= 'H5  ', iresid=1, /   
 &rst iat= 20, 21, atnam(1)='H1''', atnam(2)= 'H5  ', iresid=1, /   
 &rst iat= 21, 22, atnam(1)='H1''', atnam(2)= 'H5  ', iresid=1, /   
 &rst iat=  6,  7, atnam(1)='H2''1', atnam(2)= 'H5  ',    
     r1=   2.000,r2=   3.000,r3=   4.000,r4=   5.000, iresid=1, /   
 &rst iat=  7,  8, atnam(1)='H2''1', atnam(2)= 'H5  ', iresid=1, /
 &rst iat= 17, 18, atnam(1)='H2''1', atnam(2)= 'H5  ', iresid=1, / 
 &rst iat= 18, 19, atnam(1)='H2''1', atnam(2)= 'H5  ',               
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /  
 &rst iat= 19, 20, atnam(1)='H2''1', atnam(2)= 'H5  ',             
     r1=   1.500,r2=   2.500,r3=   3.500,r4=   4.500, iresid=1, /  
 &rst iat= 20, 21, atnam(1)='H2''1', atnam(2)= 'H5  ',             
     r1=   2.000,r2=   3.000,r3=   4.000,r4=   5.000, iresid=1, /  
 &rst iat= 21, 22, atnam(1)='H2''1', atnam(2)= 'H5  ', iresid=1, / 
 &rst iat= 22, 23, atnam(1)='H2''1', atnam(2)= 'H5  ', iresid=1, / 
 &rst iat=  6,  7, atnam(1)='H3''', atnam(2)= 'H5  ',              
     r1=   2.000,r2=   3.000,r3=   4.000,r4=   5.000, iresid=1, /  
 &rst iat=  7,  8, atnam(1)='H3''', atnam(2)= 'H5  ', iresid=1, /  
 &rst iat= 17, 18, atnam(1)='H3''', atnam(2)= 'H5  ',              
     r1=   2.000,r2=   3.000,r3=   4.000,r4=   5.000, iresid=1, /  
 &rst iat= 18, 19, atnam(1)='H3''', atnam(2)= 'H5  ',              
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 19, 20, atnam(1)='H3''', atnam(2)= 'H5  ',              
     r1=   1.500,r2=   2.500,r3=   4.000,r4=   5.000, iresid=1, /  
 &rst iat= 20, 21, atnam(1)='H3''', atnam(2)= 'H5  ',              
     r1=   2.000,r2=   3.000,r3=   4.000,r4=   5.000, iresid=1, /  
 &rst iat= 21, 22, atnam(1)='H3''', atnam(2)= 'H5  ', iresid=1, /  
 &rst iat= 22, 23, atnam(1)='H3''', atnam(2)= 'H5  ', iresid=1, /  
 &rst iat=  1,  2, atnam(1)='H8  ', atnam(2)='H8  ',
     r1=   3.500,r2=   4.500,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat=  2,  3, atnam(1)='H8  ', atnam(2)='H8  ', iresid=1, /   
 &rst iat=  3,  4, atnam(1)='H8  ', atnam(2)='H8  ', iresid=1, /   
 &rst iat=  4,  5, atnam(1)='H8  ', 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)='H6  ', iresid=1, /   
 &rst iat= 16, 17, atnam(1)='H8  ', atnam(2)='H8  ', iresid=1, /   
 &rst iat= 17, 18, atnam(1)='H8  ', atnam(2)='H6  ', iresid=1, /   
 &rst iat= 18, 19, atnam(1)='H6  ', atnam(2)='H6  ', iresid=1, /   
 &rst iat= 19, 20, atnam(1)='H6  ', atnam(2)='H6  ', iresid=1, /   
 &rst iat= 20, 21, atnam(1)='H6  ', atnam(2)='H6  ', iresid=1, /   
 &rst iat= 21, 22, atnam(1)='H6  ', atnam(2)='H6  ', iresid=1, /   
 &rst iat= 22, 23, atnam(1)='H6  ', atnam(2)='H6  ', iresid=1, /   
 &rst iat=  6,  7, atnam(1)='H8  ', atnam(2)= 'H5  ',
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 17, 18, atnam(1)='H8  ', atnam(2)= 'H5  ', 
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 19, 20, atnam(1)='H6  ', atnam(2)= 'H5  ', 
     r1=   3.500,r2=   4.500,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat= 21, 22, atnam(1)='H6  ', atnam(2)= 'H5  ',
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat=  4,  5, atnam(1)='H2  ', atnam(2)='H1''',
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /   
 &rst iat=  6,  7, atnam(1)='H2  ', atnam(2)='H1''',  iresid=1, /   
 &rst iat=  4,  5, atnam(1)='H2  ', atnam(2)='H8  ',
     r1=   3.500,r2=   4.500,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat=  6,  7, atnam(1)='H2  ', atnam(2)='H6  ',
     r1=   4.000,r2=   5.000,r3=   6.000,r4=   7.000, iresid=1, /  
 &rst iat=  4, 21, atnam(1)='H2  ', atnam(2)='H1''',
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /   
 &rst iat=  6, 19, atnam(1)='H2  ', atnam(2)='H1''',  
     r1=   1.500,r2=   2.500,r3=   3.500,r4=   4.500, iresid=1, /  
 &rst iat=  4, 21, atnam(1)='H2  ', atnam(2)='H6  ',
     r1=   4.000,r2=   5.000,r3=   6.000,r4=   7.000, iresid=1, / 
 &rst iat=  4, 20, atnam(1)='H2  ', atnam(2)='H1''',
     r1=   4.000,r2=   5.000,r3=   6.000,r4=   7.000, iresid=1, /  
 &rst iat=  6, 18, atnam(1)='H2  ', atnam(2)='H1''',  iresid=1, /  
 &rst iat=  1,  2, atnam(1)='H1''', atnam(2)='H1''',
     r1=   4.000,r2=   5.000,r3=   6.000,r4=   7.000, 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=  4,  5, 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= 17, 18, atnam(1)='H1''', atnam(2)='H1''', iresid=1, /   
 &rst iat= 21, 22, atnam(1)='H1''', atnam(2)='H1''', iresid=1, /   
 &rst iat= 22, 23, atnam(1)='H1''', atnam(2)='H1''', iresid=1, /   
 &rst iat=  1,  2, atnam(1)='H2''1', atnam(2)='H1''',              
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /  
 &rst iat=  2,  3, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat=  3,  4, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat=  4,  5, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat=  5,  6, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat=  6,  7, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat=  7,  8, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat= 16, 17, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat= 17, 18, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat= 19, 20, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat= 21, 22, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat= 22, 23, atnam(1)='H2''1', atnam(2)='H1''', iresid=1, /  
 &rst iat=  1,  2, atnam(1)='H1''', atnam(2)='H5''1',             
     r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat=  2,  3, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, /  
 &rst iat=  3,  4, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, /  
 &rst iat=  4,  5, atnam(1)='H1''', atnam(2)='H5''1',             
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /  
 &rst iat=  5,  6, atnam(1)='H1''', atnam(2)='H5''1',             
     r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat=  6,  7, atnam(1)='H1''', atnam(2)='H5''1',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /  
 &rst iat=  7,  8, atnam(1)='H1''', atnam(2)='H5''1',              
     r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat= 16, 17, atnam(1)='H1''', atnam(2)='H5''1', 
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /  
 &rst iat= 17, 18, atnam(1)='H1''', atnam(2)='H5''1',              
     r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat= 18, 19, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, /  
 &rst iat= 19, 20, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, /  
 &rst iat= 20, 21, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, /  
 &rst iat= 21, 22, atnam(1)='H1''', atnam(2)='H5''1', iresid=1, /  
 &rst iat= 22, 23, atnam(1)='H1''', atnam(2)='H5''1', 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''2', 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''2',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /  
 &rst iat=  5,  6, atnam(1)='H1''', atnam(2)='H5''2',              
     r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat=  6,  7, atnam(1)='H1''', atnam(2)='H5''2',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /  
 &rst iat=  7,  8, atnam(1)='H1''', atnam(2)='H5''2',              
     r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat= 16, 17, atnam(1)='H1''', atnam(2)='H5''2', 
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /  
 &rst iat= 17, 18, atnam(1)='H1''', atnam(2)='H5''2',              
     r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat= 18, 19, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, /  
 &rst iat= 19, 20, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, /  
 &rst iat= 20, 21, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, /  
 &rst iat= 21, 22, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, /  
 &rst iat= 22, 23, atnam(1)='H1''', atnam(2)='H5''2', iresid=1, /  
# DISTANCE LOOP INTRA
 &rst iat=  9,  9, atnam(1)='H6  ', atnam(2)= 'H1''', 
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /   
 &rst iat= 10, 10, atnam(1)='H8  ', atnam(2)= 'H1''',                           
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /           
 &rst iat= 11, 11, atnam(1)='H8  ', atnam(2)= 'H1''', 
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /   
 &rst iat= 12, 12, atnam(1)='H8  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat= 13, 13, atnam(1)='H8  ', atnam(2)= 'H1''', 
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /          
 &rst iat= 14, 14, atnam(1)='H6  ', atnam(2)= 'H1''', 
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /   
 &rst iat= 15, 15, atnam(1)='H8  ', atnam(2)= 'H1''', iresid=1, /   
 &rst iat= 11, 11, atnam(1)='H2  ', atnam(2)='H1''',
     r1=   3.500,r2=   4.500,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat= 12, 12, atnam(1)='H2  ', atnam(2)='H1''',  
    r1=   3.000,r2=   4.000,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat=  9,  9, atnam(1)='H6  ', atnam(2)=   'H2''1', 
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /   
 &rst iat= 10, 10, atnam(1)='H8  ', atnam(2)=   'H2''1', 
     r1=   1.000,r2=   2.000,r3=   4.000,r4=   5.000, iresid=1, /        
 &rst iat= 11, 11, atnam(1)='H8  ', atnam(2)=   'H2''1', 
     r1=   1.500,r2=   2.500,r3=   4.500,r4=   5.500, iresid=1, /       
 &rst iat= 12, 12, atnam(1)='H8  ', atnam(2)=   'H2''1',       
     r1=   1.000,r2=   2.000,r3=   4.000,r4=   5.000, iresid=1, /      
 &rst iat= 13, 13, atnam(1)='H8  ', atnam(2)=   'H2''1',
     r1=   1.000,r2=   2.000,r3=   3.000,r4=   4.000, iresid=1, /     
 &rst iat= 14, 14, atnam(1)='H6  ', atnam(2)=   'H2''1', 
     r1=   1.000,r2=   2.000,r3=   3.000,r4=   4.000, iresid=1, /    
 &rst iat= 15, 15, atnam(1)='H8  ', atnam(2)=   'H2''1', 
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /   
 &rst iat=  9,  9, atnam(1)='H6  ', atnam(2)= 'H3''', 
     r1=   1.500,r2=   2.500,r3=   3.500,r4=   4.500, iresid=1, /   
 &rst iat= 10, 10, atnam(1)='H8  ', atnam(2)= 'H3''', 
     r1=   1.500,r2=   2.500,r3=   5.000,r4=   6.000, iresid=1, /      
 &rst iat= 11, 11, atnam(1)='H8  ', atnam(2)= 'H3''', 
     r1=   1.500,r2=   2.500,r3=   5.000,r4=   6.000, iresid=1, /      
 &rst iat= 12, 12, atnam(1)='H8  ', atnam(2)= 'H3''', 
     r1=   1.500,r2=   2.500,r3=   5.000,r4=   6.000, iresid=1, /      
 &rst iat= 13, 13, atnam(1)='H8  ', atnam(2)= 'H3''', 
     r1=   1.000,r2=   2.000,r3=   4.500,r4=   5.500, iresid=1, /      
 &rst iat= 14, 14, atnam(1)='H6  ', atnam(2)= 'H3''', 
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /      
 &rst iat= 15, 15, atnam(1)='H8  ', atnam(2)= 'H3''', 
     r1=   1.500,r2=   2.500,r3=   4.000,r4=   5.000, iresid=1, /      
 &rst iat=  9,  9, atnam(1)='H6  ', atnam(2)= 'H4''', 
     r1=   2.500,r2=   3.500,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat= 10, 10, atnam(1)='H8  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 11, 11, atnam(1)='H8  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 12, 12, atnam(1)='H8  ', atnam(2)= 'H4''', 
     r1=   2.500,r2=   3.500,r3=   6.000,r4=   7.000, iresid=1, /  
 &rst iat= 13, 13, atnam(1)='H8  ', atnam(2)= 'H4''', 
     r1=   2.500,r2=   3.500,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat= 14, 14, atnam(1)='H6  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat= 15, 15, atnam(1)='H8  ', atnam(2)= 'H4''', iresid=1, /   
 &rst iat=  9,  9, atnam(1)='H6  ', atnam(2)='H5''1', 
     r1=   2.500,r2=   3.500,r3=   6.500,r4=   7.500, 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''1', iresid=1, /
 &rst iat= 10, 10, atnam(1)='H8  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 11, 11, atnam(1)='H8  ', atnam(2)='H5''1', iresid=1, /
 &rst iat= 11, 11, atnam(1)='H8  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 12, 12, atnam(1)='H8  ', atnam(2)='H5''1', iresid=1, /
 &rst iat= 12, 12, atnam(1)='H8  ', atnam(2)='H5''2', iresid=1, /
 &rst iat= 13, 13, atnam(1)='H8  ', atnam(2)='H5''1', 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''1', 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''1', 
     r1=   2.500,r2=   3.500,r3=   6.500,r4=   7.500, iresid=1, /  
 &rst iat= 15, 15, atnam(1)='H8  ', atnam(2)='H5''2', 
     r1=   1.000,r2=   2.000,r3=   3.500,r4=   4.500, iresid=1, /  
# DISTANCE LOOP INTER
 &rst iat=  8,  9, atnam(1)='H1''', atnam(2)= 'H6  ', 
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /  
 &rst iat=  8,  9, atnam(1)='H2''1', atnam(2)= 'H6  ', 
     r1=   0.000,r2=   0.000,r3=   2.500,r4=   3.500, iresid=1, /  
 &rst iat=  8,  9, atnam(1)='H3''', atnam(2)= 'H6  ', 
     r1=   1.500,r2=   2.500,r3=   3.500,r4=   4.500, iresid=1, /  
 &rst iat=  8,  9, atnam(1)='H1''', atnam(2)= 'H5  ', 
     r1=   4.000,r2=   5.000,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat=  8,  9, atnam(1)='H2''1', atnam(2)= 'H5  ', 
     r1=   2.000,r2=   3.000,r3=   4.000,r4=   5.000, iresid=1, /   
 &rst iat=  8,  9, atnam(1)='H3''', atnam(2)= 'H5  ', 
     r1=   2.000,r2=   3.000,r3=   4.000,r4=   5.000, iresid=1, /   
 &rst iat=  8,  9, atnam(1)='H2''1', atnam(2)='H1''', 
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /  
 &rst iat=  8,  9, atnam(1)='H1''', atnam(2)='H5''1',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /  
 &rst iat=  8,  9, atnam(1)='H1''', atnam(2)='H5''2',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /  
 &rst iat=  8,  9, atnam(1)='H5  ', atnam(2)='H5  ',              
     r1=   2.000,r2=   3.000,r3=   4.000,r4=   5.000, iresid=1, /   
 &rst iat=  9, 10, atnam(1)='H1''', atnam(2)= 'H8  ', 
     r1=   4.000,r2=   5.000,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat=  9, 10, atnam(1)='H2''1', atnam(2)= 'H8  ', 
     r1=   1.500,r2=   2.500,r3=   3.500,r4=   4.500, iresid=1, /   
 &rst iat=  9, 10, atnam(1)='H3''', atnam(2)= 'H8  ', 
     r1=   2.000,r2=   3.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat=  9, 10, atnam(1)='H4''', atnam(2)= 'H8  ', 
     r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat=  9, 10, atnam(1)='H6  ', atnam(2)='H8  ', 
     r1=   3.500,r2=   4.500,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat=  9, 10, atnam(1)='H2''1', atnam(2)='H1''', 
     r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /  
 &rst iat=  9, 10, atnam(1)='H1''', atnam(2)='H5''1',              
     r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat=  9, 10, atnam(1)='H1''', atnam(2)='H5''2',              
     r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat= 10, 11, atnam(1)='H1''', atnam(2)= 'H8  ', 
     r1=   1.500,r2=   2.500,r3=   3.500,r4=   4.500, iresid=1, /  
 &rst iat= 10, 11, atnam(1)='H2''1', atnam(2)= 'H8  ', 
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   6.000, iresid=1, /  
 &rst iat= 10, 11, atnam(1)='H3''', atnam(2)= 'H8  ', 
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /  
 &rst iat= 10, 11, atnam(1)='H4''', atnam(2)= 'H8  ', 
     r1=   3.500,r2=   4.500,r3=   5.500,r4=   6.500, iresid=1, /  
 &rst iat= 10, 11, atnam(1)='H8  ', atnam(2)='H8  ', 
     r1=   3.500,r2=   4.500,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat= 10, 11, atnam(1)='H1''', atnam(2)='H1''', 
     r1=   4.000,r2=   5.000,r3=   6.000,r4=   7.000, iresid=1, / 
 &rst iat= 10, 11, atnam(1)='H2''1', atnam(2)='H1''', 
     r1=   3.500,r2=   4.500,r3=  98.000,r4=  99.000, iresid=1, / 
 &rst iat= 10, 11, atnam(1)='H1''', atnam(2)='H5''1',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, / 
 &rst iat= 10, 11, atnam(1)='H1''', atnam(2)='H5''2',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, / 
 &rst iat= 10, 11, atnam(1)='H1''', atnam(2)='H2''1',              
     r1=   2.500,r2=   3.500,r3=   5.000,r4=   6.000, iresid=1, / 
 &rst iat= 11, 10, atnam(1)='H2''1', atnam(2)= 'H8  ', 
     r1=   3.500,r2=   4.500,r3=  98.000,r4=  99.000, iresid=1, / 
 &rst iat= 11, 10, atnam(1)='H3''', atnam(2)= 'H8  ', 
     r1=   3.500,r2=   4.500,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 11, 10, atnam(1)='H4''', atnam(2)= 'H8  ', 
     r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 11, 10, atnam(1)='H4''', atnam(2)= 'H1''', 
     r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 10, 12, atnam(1)='H1''', atnam(2)= 'H8  ',
 r1=   3.500,r2=   4.500,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat= 10, 13, atnam(1)='H8  ',  atnam(2)='H8  ',  
     r1=   2.000,r2=   3.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat= 10, 13, atnam(1)='H1''',  atnam(2)='H4''',  
     r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat= 10, 13, atnam(1)='H1''',  atnam(2)='H5''1',  
     r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat= 10, 13, atnam(1)='H1''',  atnam(2)='H5''2',  
     r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 10, 15, atnam(1)='H8  ',  atnam(2)='H1''',  
     r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 11, 12, atnam(1)='H1''', atnam(2)= 'H8  ',
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 11, 12, atnam(1)='H3''', atnam(2)= 'H8  ', 
     r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat= 11, 12, atnam(1)='H8  ', atnam(2)='H8  ', 
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 11, 12, atnam(1)='H4''',  atnam(2)= 'H8  ',  
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= -1, 12, igr1=11,11,
     grnam1(1)='H5''1', grnam1(2)= 'H5''2', atnam(2)= 'H8  ', 
     r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /  
 &rst iat= 12, 11, atnam(1)='H5''1', atnam(2)='H1''',              
     r1=   3.000,r2=   4.000,r3=   5.500,r4=   6.500, iresid=1, /  
 &rst iat= 12, 11, atnam(1)='H5''2', atnam(2)='H1''', iresid=1, /  
 &rst iat= 12, 11, atnam(1)='H2''1', atnam(2)='H1''', 
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 12, 11, atnam(1)='H3''', atnam(2)='H1''', 
     r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat= 11, 12, atnam(1)='H4''', atnam(2)='H4''',   
     r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat= 11, 12, atnam(1)='H4''', atnam(2)='H3''',   
     r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat= 11, 12, atnam(1)='H8  ', atnam(2)='H2''1',  
     r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 11, 12, atnam(1)='H8  ', atnam(2)='H3''',  iresid=1,  / 
 &rst iat= 11, 12, atnam(1)='H4''', atnam(2)= 'H1''',  
     r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 11, 13, atnam(1)='H8  ',  atnam(2)='H8  ',        
     r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /     
 &rst iat= 13, 11, atnam(1)='H1''',  atnam(2)='H8  ',  iresid=1,  /   
 &rst iat= 11, 13, atnam(1)='H1''',  atnam(2)='H8  ',  iresid=1,  /   
 &rst iat= 11, 15, atnam(1)='H1''', atnam(2)='H1''', 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 11, 16, atnam(1)='H5''1', atnam(2)='H1''', 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 11, 16, atnam(1)='H5''2', atnam(2)='H1''', 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 12, 13, atnam(1)='H1''', atnam(2)= 'H8  ',
      r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /    
 &rst iat= 12, 13, atnam(1)='H2''1', atnam(2)= 'H8  ',
      r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /    
 &rst iat= 12, 13, 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)='H4''', atnam(2)= 'H8  ', 
      r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /    
 &rst iat= 13, 12, atnam(1)='H2''1', atnam(2)= 'H8  ', 
      r1=   4.500,r2=   5.500,r3=   7.500,r4=   8.500, iresid=1, /   
 &rst iat= 12, 13, atnam(1)='H8  ', atnam(2)='H8  ',                
      r1=   3.500,r2=   4.500,r3=   6.500,r4=   7.500, iresid=1, /   
 &rst iat= 12, 13, atnam(1)='H2''1', atnam(2)='H1''',              
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 12, 13, atnam(1)='H1''', atnam(2)='H5''1',              
      r1=   2.500,r2=   3.500,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat= 12, 13, atnam(1)='H1''', atnam(2)='H5''2',              
      r1=   2.500,r2=   3.500,r3=   5.500,r4=   6.500, iresid=1, /  
 &rst iat= 12, 13, atnam(1)='H1''', atnam(2)= 'H4''',  
      r1=   3.500,r2=   4.500,r3=   6.000,r4=   7.000, iresid=1, /    
 &rst iat= 13, 12, atnam(1)='H1''', atnam(2)= 'H4''',  
      r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /    
 &rst iat= 12, 13, atnam(1)='H1''', atnam(2)= 'H2''1',             
      r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 12, 13, atnam(1)='H3''', atnam(2)= 'H2''1', 
      r1=   3.000,r2=   4.000,r3=   6.500,r4=   7.500, iresid=1, /   
 &rst iat= 12, 13, atnam(1)='H4''', atnam(2)= 'H3''',  
      r1=   3.000,r2=   4.000,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat= 12, 13, atnam(1)='H4''', atnam(2)= 'H2''1',  
      r1=   3.000,r2=   4.000,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat= 12, 13, atnam(1)='H4''', atnam(2)= 'H4''',  
      r1=   3.000,r2=   4.000,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat= 12, 13, atnam(1)='H4''', atnam(2)= 'H5''1',  
      r1=   2.000,r2=   3.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 12, 13, atnam(1)='H4''', atnam(2)= 'H5''2',  
      r1=   2.000,r2=   3.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 12, 15, atnam(1)='H8  ', atnam(2)= 'H1''', 
      r1=   4.000,r2=   5.000,r3=   7.000,r4=   8.000, iresid=1, /   
 &rst iat= 12, 15, atnam(1)='H1''', atnam(2)='H1''',                
      r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 13, 14, atnam(1)='H1''', atnam(2)= 'H6  ', 
      r1=   3.500,r2=   4.500,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 13, 14, atnam(1)='H2''1', atnam(2)= 'H6  ', 
      r1=   3.000,r2=   4.000,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat= 13, 14, atnam(1)='H3''', atnam(2)= 'H6  ', 
      r1=   3.000,r2=   4.000,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat= 13, 14, atnam(1)='H5''1', atnam(2)= 'H6  ', 
      r1=   3.000,r2=   4.000,r3=  98.000,r4=   99.000, iresid=1, /   
 &rst iat= 13, 14, atnam(1)='H5''2', atnam(2)= 'H6  ',               
      r1=   3.000,r2=   4.000,r3=  98.000,r4=   99.000, iresid=1, /   
 &rst iat= 13, 14, atnam(1)='H4''', atnam(2)= 'H6  ',               
      r1=   3.000,r2=   4.000,r3=  98.000,r4=   99.000, iresid=1, /   
 &rst iat= 13, 14, atnam(1)='H1''', atnam(2)= 'H5  ', 
      r1=   4.500,r2=   5.500,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 13, 14, atnam(1)='H3''', atnam(2)= 'H5  ',               
      r1=   3.000,r2=   4.000,r3=   5.500,r4=   6.500, iresid=1, /   
 &rst iat= 13, 14, atnam(1)='H5''1', atnam(2)= 'H5  ', 
      r1=   3.000,r2=   4.000,r3=  98.000,r4=   99.000, iresid=1, /  
 &rst iat= 13, 14, atnam(1)='H5''2', atnam(2)= 'H5  ',               
      r1=   3.000,r2=   4.000,r3=  98.000,r4=   99.000, iresid=1, /  
 &rst iat= 13, 14, atnam(1)='H4''', atnam(2)='H3''',              
      r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 13, 14, atnam(1)='H5''1', atnam(2)= 'H4''', 
      r1=   3.000,r2=   4.000,r3=  98.000,r4=   99.000, iresid=1, /  
 &rst iat= 13, 14, atnam(1)='H5''2', atnam(2)= 'H4''',               
      r1=   3.000,r2=   4.000,r3=  98.000,r4=   99.000, iresid=1, /  
 &rst iat= 13, 14, atnam(1)='H8  ', atnam(2)= 'H5  ', 
      r1=   4.500,r2=   5.500,r3=  98.000,r4=  99.000, iresid=1, /  
 &rst iat= 13, 14, atnam(1)='H1''', atnam(2)='H1''', 
      r1=   4.500,r2=   5.500,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 14, 13, atnam(1)='H2''1', atnam(2)='H1''',              
      r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 13, 14, atnam(1)='H1''', atnam(2)='H3''',              
      r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /    
 &rst iat= 14, 13, atnam(1)='H5''1', atnam(2)= 'H1''', 
      r1=   3.000,r2=   4.000,r3=  98.000,r4=   99.000, iresid=1, /   
 &rst iat= 14, 13, atnam(1)='H5''2', atnam(2)= 'H1''',               
      r1=   3.000,r2=   4.000,r3=  98.000,r4=   99.000, iresid=1, /   
 &rst iat= 14, 13, atnam(1)='H4''', atnam(2)='H3''',              
      r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 14, 13, atnam(1)='H4''', atnam(2)='H2''1',              
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 14, 13, atnam(1)='H4''', atnam(2)='H1''',              
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 13, 14, atnam(1)='H8  ', atnam(2)='H4''', 
      r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /    
 &rst iat= 13, 14, atnam(1)='H8  ', atnam(2)='H5''1', 
      r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 13, 14, atnam(1)='H8  ', atnam(2)='H5''2', 
      r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 13, 14, atnam(1)='H8  ', atnam(2)='H3''', 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 13, 14, atnam(1)='H8  ', atnam(2)='H1''', 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 13, 14, atnam(1)='H8  ', atnam(2)='H2''1', 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /    
 &rst iat= 13, 15, atnam(1)='H1''', atnam(2)= 'H8  ', 
     r1=   3.500,r2=   4.500,r3=   6.000,r4=   7.000, iresid=1, /     
 &rst iat= 15, 13, atnam(1)='H1''', atnam(2)= 'H8  ', 
     r1=   3.000,r2=   4.000,r3=   5.500,r4=   6.500, iresid=1, /     
 &rst iat= 13, 15, atnam(1)='H2''1', atnam(2)= 'H8  ', 
     r1=   3.500,r2=   4.500,r3=   5.500,r4=   6.500, iresid=1, /    
 &rst iat= 13, 15, atnam(1)='H1''', atnam(2)='H1''', 
     r1=   3.000,r2=   4.000,r3=   5.500,r4=   6.500, iresid=1, /    
 &rst iat= 13, 15, atnam(1)='H2''1', atnam(2)='H1''',              
     r1=   3.500,r2=   4.500,r3=   6.000,r4=   7.000, iresid=1, /    
 &rst iat= 13, 15, atnam(1)='H8  ', atnam(2)='H2''1',                 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 13, 15, atnam(1)='H5''1', atnam(2)='H1''', 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 13, 15, atnam(1)='H5''2', atnam(2)='H1''', iresid=1,  /   
 &rst iat= 13, 15, atnam(1)='H4''', atnam(2)='H1''', iresid=1,   /   
 &rst iat= 14, 15, atnam(1)='H1''', atnam(2)= 'H8  ', 
      r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat= 14, 15, atnam(1)='H2''1', atnam(2)= 'H8  ', 
      r1=   3.500,r2=   4.500,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 14, 15, atnam(1)='H3''', atnam(2)= 'H8  ', 
      r1=   2.000,r2=   3.000,r3=   4.500,r4=   5.500, iresid=1, /   
 &rst iat= 14, 15, atnam(1)='H4''', atnam(2)= 'H8  ', 
      r1=   2.500,r2=   3.500,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 14, 15, atnam(1)='H3''', atnam(2)='H5''1', 
      r1=   2.500,r2=   3.500,r3=   5.000,r4=   5.500, iresid=1, /    
 &rst iat= 14, 15, atnam(1)='H5''1', atnam(2)= 'H8  ', 
      r1=   3.500,r2=   4.500,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 14, 15, atnam(1)='H5''2', atnam(2)= 'H8  ', iresid=1, /   
 &rst iat= 14, 15, atnam(1)='H1''', atnam(2)='H1''', 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 14, 15, atnam(1)='H2''1', atnam(2)='H1''',              
      r1=   3.500,r2=   4.500,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 14, 15, atnam(1)='H1''', atnam(2)='H5''1', 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 14, 15, atnam(1)='H1''', atnam(2)='H5''2', 
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 15, 16, atnam(1)='H1''', atnam(2)= 'H8  ', 
     r1=   3.000,r2=   4.000,r3=   5.000,r4=   6.000, iresid=1, /   
 &rst iat= 15, 16, atnam(1)='H2''1', atnam(2)= 'H8  ', 
     r1=   0.000,r2=   0.000,r3=   2.500,r4=   3.500, iresid=1, /  
 &rst iat= 15, 16, atnam(1)='H3''', atnam(2)= 'H8  ', 
     r1=   1.500,r2=   2.500,r3=   3.500,r4=   4.500, iresid=1, /   
 &rst iat= 15, 16, atnam(1)='H4''', atnam(2)= 'H8  ', 
     r1=   3.000,r2=   4.000,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat= 15, 16, atnam(1)='H8  ', atnam(2)='H8  ', 
      r1=   3.500,r2=   4.500,r3=   5.500,r4=   6.500, iresid=1, /  
 &rst iat= 15, 16, atnam(1)='H1''', atnam(2)='H1''',                
     r1=   4.000,r2=   5.000,r3=   6.500,r4=   7.500, iresid=1, /   
 &rst iat= 15, 16, atnam(1)='H2''1', atnam(2)='H1''',              
     r1=   2.500,r2=   3.500,r3=   4.500,r4=   5.500, iresid=1, /   
 &rst iat= 15, 16, atnam(1)='H1''', atnam(2)='H5''1',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /   
 &rst iat= 15, 16, atnam(1)='H1''', atnam(2)='H5''2',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /   
 &rst iat= 12, 11, atnam(1)='H2  ', atnam(2)='H1''',
    r1=   3.500,r2=   4.500,r3=   7.500,r4=   8.500, iresid=1, /   
 &rst iat= 12, 15, atnam(1)='H2  ', atnam(2)='H1''',
    r1=   3.500,r2=   4.500,r3=   7.500,r4=   8.500, iresid=1, /   
 &rst iat= 12, 10, atnam(1)='H2  ', atnam(2)='H1''',
    r1=   4.000,r2=   5.000,r3=   7.500,r4=   8.500, iresid=1, /   
&rst iat= 12, 11, atnam(1)='H2  ', atnam(2)='H4''', 
    r1=   3.500,r2=   4.500,r3=   7.500,r4=   8.500, iresid=1, /  
 &rst iat= 11, 12, atnam(1)='H2  ', atnam(2)='H1''',
    r1=   3.500,r2=   4.500,r3=   7.500,r4=   8.500, iresid=1, /  
 &rst iat= 11, 13, atnam(1)='H2  ', atnam(2)='H2''1',
    r1=   3.500,r2=   4.500,r3=    7.000,r4=   8.000, iresid=1, / 
 &rst iat= 11, 12, atnam(1)='H2  ', atnam(2)='H2''1', 
    r1=   3.000,r2=   4.000,r3=   7.500,r4=   8.500, iresid=1, /   
 &rst iat= 11, 12, atnam(1)='H2  ', atnam(2)='H3''', 
    r1=   3.000,r2=   4.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 11, 15, atnam(1)='H2  ', atnam(2)='H1''',
      r1=   4.000,r2=   5.000,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 11, 15, atnam(1)='H2  ', atnam(2)='H4''', iresid=1, /     
 &rst iat= 11, 12, atnam(1)='H2  ', atnam(2)='H2  ',  
     r1=   3.500,r2=   4.500,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 11, 12, atnam(1)='H2  ', atnam(2)='H8  ', 
     r1=   3.500,r2=   4.500,r3=   6.500,r4=   7.500, iresid=1, /   
 &rst iat= 11, 13, atnam(1)='H2  ', atnam(2)='H8  ',                
      r1=   3.500,r2=   4.500,r3=   6.500,r4=   7.500, iresid=1, /  
 &rst iat= 12, 10, atnam(1)='H2  ', atnam(2)='H8  ',     
     r1=   3.500,r2=   4.500,r3=  98.000,r4=  99.000, iresid=1, /   
 &rst iat= 15, 10, atnam(1)='H1  ', atnam(2)='H8  ',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /   
 &rst iat= 15, 10, atnam(1)='H1  ', atnam(2)='H1''',  
     r1=   2.500,r2=   3.500,r3=   6.000,r4=   7.000, iresid=1, /   
 &rst iat=  9, 10, atnam(1)='H3  ', atnam(2)='H1''',  
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /   
 &rst iat=  9, 10, atnam(1)='H3  ', atnam(2)='H8  ',              
     r1=   3.000,r2=   4.000,r3=   7.000,r4=   8.000, iresid=1, /    
 &rst iat= -1, 10, igr1= 15, 15, 
      grnam1(1)='H21',grnam1(2)= 'H22', atnam(2)='H1''',
      r1=   1.000,r2=   2.000,r3=   7.000,r4=   8.000,  iresid=1, / 
 &rst iat= -1, 10, igr1= 15, 15, 
      grnam1(1)='H21',grnam1(2)= 'H22', atnam(2)='H8  ', iresid=1, /


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