*HEADER    RNA                                     05-MAR-08   2RO2              
*TITLE     SOLUTION STRUCTURE OF DOMAIN I OF THE NEGATIVE POLARITY               
*TITLE    2 CCHMVD HAMMERHEAD RIBOZYME                                           
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: RNA (5'-                                                   
*COMPND   3 R(*GP*GP*GP*AP*GP*AP*CP*CP*UP*GP*AP*AP*GP*UP*GP*GP*GP*UP*UP          
*COMPND   4 *UP*CP*CP*C)-3');                                                    
*COMPND   5 CHAIN: A;                                                            
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    HAMMERHEAD RIBOZYME, VIROID, CCHMVD, HEPTALOOP, RNA                   
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    J.GALLEGO, D.DUFOUR, S.GAGO, M.DE LA PENA, R.FLORES                   
*REVDAT   1   30-DEC-08 2RO2    0                                                


# MNR constraints for 2RO2 (AMBER format)
# HYDROGEN BONDING 
 &rst iat=  1, 23, atnam(1)='H21 ', atnam(2)='O2  ',
     r1=   0.700,r2=   1.700,r3=   2.000,r4=   3.000, 
     rk2=  30.000, rk3=  30.000 , ir6=1, iresid=1, &end
 &rst iat=  1, 23, atnam(1)='H1  ', atnam(2)='N3  ', iresid=1, /   
 &rst iat=  1, 23, atnam(1)='O6  ', atnam(2)='H41 ', iresid=1, /   
 &rst iat=  2, 22, atnam(1)='H21 ', atnam(2)='O2  ', iresid=1, /   
 &rst iat=  2, 22, atnam(1)='H1  ', atnam(2)='N3  ', iresid=1, /   
 &rst iat=  2, 22, atnam(1)='O6  ', atnam(2)='H41 ', iresid=1, /   
 &rst iat=  3, 21, atnam(1)='H21 ', atnam(2)='O2  ', iresid=1, /   
 &rst iat=  3, 21, atnam(1)='H1  ', atnam(2)='N3  ', iresid=1, /   
 &rst iat=  3, 21, atnam(1)='O6  ', atnam(2)='H41 ', iresid=1, /   
 &rst iat=  4, 20, atnam(1)='H61 ', atnam(2)='O4  ', iresid=1, /   
 &rst iat=  4, 20, atnam(1)='N1  ', atnam(2)='H3  ', iresid=1, /   
 &rst iat=  5, 19, atnam(1)='H1  ', atnam(2)='O2  ', iresid=1, /   
 &rst iat=  5, 19, atnam(1)='O6  ', atnam(2)='H3  ', iresid=1, /   
 &rst iat=  6, 18, atnam(1)='H61 ', atnam(2)='O4  ', iresid=1, /   
 &rst iat=  6, 18, atnam(1)='N1  ', atnam(2)='H3  ', iresid=1, /   
 &rst iat=  7, 17, atnam(1)='O2  ', atnam(2)='H21 ', iresid=1, /   
 &rst iat=  7, 17, atnam(1)='N3  ', atnam(2)='H1  ', iresid=1, /   
 &rst iat=  7, 17, atnam(1)='H41 ', atnam(2)='O6  ', iresid=1, /   
 &rst iat=  8, 16, atnam(1)='O2  ', atnam(2)='H21 ', iresid=1, /   
 &rst iat=  8, 16, atnam(1)='N3  ', atnam(2)='H1  ', iresid=1, /   
 &rst iat=  8, 16, atnam(1)='H41 ', atnam(2)='O6  ', iresid=1, /   
 &rst iat=  9, 15, atnam(1)='O2  ', atnam(2)='H1  ', iresid=1, /   
 &rst iat=  9, 15, atnam(1)='H3  ', atnam(2)='O6  ', iresid=1, /   
# 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, /
# DIHEDRAL CONSTRAINTS
# delta:
 &rst iat=  1, 1, 1, 1, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', 
     iresid=1, r1=  20.0, r2=   50.0, r3=  190.0, r4=  220.0, rk2= 90.0, rk3= 90.0, /   
 &rst iat=  2, 2, 2, 2, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',               
     iresid=1, r1=  20.0, r2=   50.0, r3=  110.0, r4=  140.0, /   
 &rst iat=  3, 3, 3, 3, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat=  4, 4, 4, 4, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat=  5, 5, 5, 5, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat=  6, 6, 6, 6, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat=  7, 7, 7, 7, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat=  8, 8, 8, 8, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat=  9, 9, 9, 9, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat= 10,10,10,10, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', 
     iresid=1, r1= 100.0, r2=  130.0, r3=  190.0, r4=  220.0,  /   
 &rst iat= 11,11,11,11, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', 
     iresid=1, r1= 100.0, r2=  130.0, r3=  190.0, r4=  220.0,  /                                         
 &rst iat= 12,12,12,12, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', 
     iresid=1, r1= 100.0, r2=  130.0, r3=  190.0, r4=  220.0,  /
 &rst iat= 13,13,13,13, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',               
     iresid=1, r1= 100.0, r2=  130.0, r3=  190.0, r4=  220.0,  /                                        
 &rst iat= 14,14,14,14, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', 
     iresid=1, r1= 100.0, r2=  130.0, r3=  190.0, r4=  220.0,  /   
 &rst iat= 15,15,15,15, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',    
     iresid=1, r1=  20.0, r2=   50.0, r3=  110.0, r4=  140.0, /   
 &rst iat= 16,16,16,16, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat= 17,17,17,17, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat= 18,18,18,18, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat= 19,19,19,19, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat= 20,20,20,20, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat= 21,21,21,21, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat= 22,22,22,22, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', iresid=1, /   
 &rst iat= 23,23,23,23, atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''', 
     iresid=1, r1=  20.0, r2=   50.0, r3=  190.0, r4=  220.0, /   
# beta:
 &rst iat=  2, 2, 2, 2, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', 
     iresid=1, r1= 110.0, r2=  140.0, r3=  220.0, r4=  250.0, rk2= 90.0, rk3= 90.0, /   
 &rst iat=  3, 3, 3, 3, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat=  4, 4, 4, 4, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat=  5, 5, 5, 5, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat=  6, 6, 6, 6, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /
 &rst iat=  7, 7, 7, 7, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat=  8, 8, 8, 8, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat=  9, 9, 9, 9, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat= 10,10,10,10, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat= 11,11,11,11, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat= 12,12,12,12, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat= 13,13,13,13, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', 
      iresid=1, r1=  70.0, r2=  100.0, r3=  260.0, r4=  290.0, /        # wide t: larger PH5*, PC4' ovlp  
 &rst iat= 14,14,14,14, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''',    
     iresid=1, r1= 110.0, r2=  140.0, r3=  220.0, r4=  250.0,  /   
 &rst iat= 16,16,16,16, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /  
 &rst iat= 17,17,17,17, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat= 18,18,18,18, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat= 19,19,19,19, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat= 20,20,20,20, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat= 21,21,21,21, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /   
 &rst iat= 22,22,22,22, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /  
 &rst iat= 23,23,23,23, atnam(1)='P   ', atnam(2)='O5''', atnam(3)='C5''', atnam(4)='C4''', iresid=1, /
# gamma:
 &rst iat= 2, 2, 2, 2, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', 
      iresid=1, r1=  -10.0, r2=  20.0, r3=  100.0, r4=  130.0,  rk2= 90.0, rk3= 90.0, /   
 &rst iat=  3, 3, 3, 3, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /   
 &rst iat=  4, 4, 4, 4, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /   
 &rst iat=  6, 6, 6, 6, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', 
      iresid=1, r1=  -10.0, r2=  20.0, r3=  100.0, r4=  130.0, /                                            
 &rst iat=  7, 7, 7, 7, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /   
 &rst iat=  8, 8, 8, 8, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /   
 &rst iat=  9, 9, 9, 9, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /     
 &rst iat= 10,10,10,10, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /
 &rst iat= 11,11,11,11, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /     
 &rst iat= 12,12,12,12, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /     
 &rst iat= 13,13,13,13, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /    
 &rst iat= 14,14,14,14, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /   
 &rst iat= 15,15,15,15, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', 
      iresid=1, r1=  90.0, r2=  120.0, r3=  360.0, r4=  390.0, /                        
 &rst iat= 16,16,16,16, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', 
      iresid=1, r1=  -10.0, r2=  20.0, r3=  100.0, r4=  130.0, /                                            
 &rst iat= 17,17,17,17, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /     
 &rst iat= 18,18,18,18, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /   
 &rst iat= 19,19,19,19, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /     
 &rst iat= 20,20,20,20, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /  
 &rst iat= 21,21,21,21, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /     
 &rst iat= 22,22,22,22, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, / 
 &rst iat= 23,23,23,23, atnam(1)='O5''', atnam(2)='C5''', atnam(3)='C4''', atnam(4)='C3''', iresid=1, /
# epsilon:
 &rst iat=  3, 3, 3, 4, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', 
     iresid=1, r1=  140.0, r2=  170.0, r3=  250.0, r4=  280.0, rk2= 90.0, rk3= 90.0, /   
 &rst iat=  4, 4, 4, 5, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
 &rst iat=  5, 5, 5, 6, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
 &rst iat=  6, 6, 6, 7, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
 &rst iat=  7, 7, 7, 8, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
 &rst iat=  8, 8, 8, 9, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
 &rst iat=  9, 9, 9,10, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
 &rst iat= 10,10,10,11, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', 
     iresid=1, r1= -190.0, r2= -160.0, r3=  -40.0, r4= -10.0, /                     
 &rst iat= 11,11,11,12, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', 
     iresid=1, r1= -180.0, r2= -150.0, r3=  -50.0, r4= -20.0, /                     
 &rst iat= 12,12,12,13, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, / 
 &rst iat= 13,13,13,14, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', 
     iresid=1, r1= -190.0, r2= -160.0, r3=  -40.0, r4= -10.0, /                     
 &rst iat= 14,14,14,15, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /  
 &rst iat= 15,15,15,16, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', 
     iresid=1, r1=  140.0, r2=  170.0, r3=  250.0, r4=  280.0, /   
 &rst iat= 16,16,16,17, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
 &rst iat= 18,18,18,19, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
 &rst iat= 19,19,19,20, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
 &rst iat= 20,20,20,21, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
 &rst iat= 21,21,21,22, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, / 
 &rst iat= 22,22,22,23, atnam(1)='C4''', atnam(2)='C3''', atnam(3)='O3''', atnam(4)='P   ', iresid=1, /   
# chirality 
 &rst iat=  7, 7, 7, 7, atnam(1)='O4''', atnam(2)='N1  ', atnam(3)='H1''', atnam(4)='C2''', 
     iresid=1, r1=  -90.0, r2=  -80.0, r3=  -60.0, r4=  -50.0, rk2= 150.0, rk3= 150.0, /   
 &rst iat=  8, 8, 8, 8, atnam(1)='O4''', atnam(2)='N1  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  9, 9, 9, 9, atnam(1)='O4''', atnam(2)='N1  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 14,14,14,14, atnam(1)='O4''', atnam(2)='N1  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 18,18,18,18, atnam(1)='O4''', atnam(2)='N1  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 19,19,19,19, atnam(1)='O4''', atnam(2)='N1  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 20,20,20,20, atnam(1)='O4''', atnam(2)='N1  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 21,21,21,21, atnam(1)='O4''', atnam(2)='N1  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 22,22,22,22, atnam(1)='O4''', atnam(2)='N1  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 23,23,23,23, atnam(1)='O4''', atnam(2)='N1  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  1, 1, 1, 1, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  2, 2, 2, 2, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  3, 3, 3, 3, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  4, 4, 4, 4, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  5, 5, 5, 5, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  6, 6, 6, 6, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 10,10,10,10, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 11,11,11,11, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 12,12,12,12, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 13,13,13,13, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 15,15,15,15, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 16,16,16,16, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 17,17,17,17, atnam(1)='O4''', atnam(2)='N9  ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  1, 1, 1, 1, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', 
     iresid=1, r1=  -90.0, r2=  -80.0, r3=  -60.0, r4=  -50.0, /   
 &rst iat=  2, 2, 2, 2, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat=  3, 3, 3, 3, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat=  4, 4, 4, 4, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat=  5, 5, 5, 5, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat=  6, 6, 6, 6, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat=  7, 7, 7, 7, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat=  8, 8, 8, 8, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat=  9, 9, 9, 9, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 10,10,10,10, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 11,11,11,11, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 12,12,12,12, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 13,13,13,13, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 14,14,14,14, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 15,15,15,15, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 16,16,16,16, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 17,17,17,17, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 18,18,18,18, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 19,19,19,19, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 20,20,20,20, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 21,21,21,21, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 22,22,22,22, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat= 23,23,23,23, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, /   
 &rst iat=  1, 1, 1, 1, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', 
     iresid=1, r1=   50.0, r2=   60.0, r3=   80.0, r4=   90.0, /   
 &rst iat=  2, 2, 2, 2, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  3, 3, 3, 3, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  4, 4, 4, 4, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  5, 5, 5, 5, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  6, 6, 6, 6, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  7, 7, 7, 7, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  8, 8, 8, 8, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  9, 9, 9, 9, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 10,10,10,10, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 11,11,11,11, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 12,12,12,12, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 13,13,13,13, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 14,14,14,14, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 15,15,15,15, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 16,16,16,16, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 17,17,17,17, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 18,18,18,18, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 19,19,19,19, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 20,20,20,20, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 21,21,21,21, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 22,22,22,22, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat= 23,23,23,23, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, /   
 &rst iat=  1, 1, 1, 1, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', 
     iresid=1, r1=  -90.0, r2=  -80.0, r3=  -60.0, r4=  -50.0, /   
 &rst iat=  2, 2, 2, 2, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat=  3, 3, 3, 3, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat=  4, 4, 4, 4, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat=  5, 5, 5, 5, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat=  6, 6, 6, 6, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat=  7, 7, 7, 7, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat=  8, 8, 8, 8, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat=  9, 9, 9, 9, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 10,10,10,10, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 11,11,11,11, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 12,12,12,12, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 13,13,13,13, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 14,14,14,14, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 15,15,15,15, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 16,16,16,16, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 17,17,17,17, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 18,18,18,18, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 19,19,19,19, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 20,20,20,20, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 21,21,21,21, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 22,22,22,22, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst iat= 23,23,23,23, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, /   
 &rst &end

  Entry H atom name         Submitted Coord H atom name
    1    H5'    G   1           H5'        G   1  15.711   3.613  27.906
    2   H5''    G   1          H5''        G   1  14.447   2.411  27.617
    3    H4'    G   1           H4'        G   1  16.228   1.431  28.920
    4    H3'    G   1           H3'        G   1  13.713   1.880  30.540
    5    H2'    G   1           H2'        G   1  14.796   0.576  32.276
    6   HO2'    G   1          HO2'        G   1  15.969  -0.836  30.634
    7    H1'    G   1           H1'        G   1  17.090   2.012  32.164
    8    H8     G   1           H8         G   1  14.591   4.635  31.275
    9    H1     G   1           H1         G   1  14.379   2.958  37.504
   10    H21    G   1           H21        G   1  15.498   1.066  37.774
   11    H22    G   1           H22        G   1  16.350   0.326  36.414
   12   HO5'    G   1          H5T         G   1  13.574   4.478  28.211
   13    H5'    G   2          H5''        G   2  14.591  -2.225  31.171
   14   H5''    G   2          H5'         G   2  13.112  -3.178  31.018
   15    H4'    G   2           H4'        G   2  14.250  -3.596  33.148
   16    H3'    G   2           H3'        G   2  11.595  -2.173  33.407
   17    H2'    G   2           H2'        G   2  11.794  -2.639  35.780
   18   HO2'    G   2          HO2'        G   2  13.477  -3.873  36.643
   19    H1'    G   2           H1'        G   2  14.337  -1.668  35.896
   20    H8     G   2           H8         G   2  12.683   0.451  33.262
   21    H1     G   2           H1         G   2  10.831   1.847  39.285
   22    H21    G   2           H21        G   2  11.412   0.169  40.617
   23    H22    G   2           H22        G   2  12.367  -1.176  39.984
   24    H5'    G   3          H5''        G   3  11.400  -5.572  35.887
   25   H5''    G   3          H5'         G   3   9.850  -6.401  35.721
   26    H4'    G   3           H4'        G   3  10.362  -5.918  38.063
   27    H3'    G   3           H3'        G   3   8.029  -4.354  36.941
   28    H2'    G   3           H2'        G   3   7.582  -3.726  39.246
   29   HO2'    G   3          HO2'        G   3   8.317  -5.836  40.172
   30    H1'    G   3           H1'        G   3  10.156  -3.001  39.714
   31    H8     G   3           H8         G   3   9.594  -2.153  36.080
   32    H1     G   3           H1         G   3   6.858   2.001  40.189
   33    H21    G   3           H21        G   3   6.741   1.057  42.190
   34    H22    G   3           H22        G   3   7.497  -0.513  42.477
   35    H5'    A   4           H5'        A   4   6.378  -6.414  40.328
   36   H5''    A   4          H5''        A   4   4.749  -6.974  39.936
   37    H4'    A   4           H4'        A   4   4.777  -5.563  41.941
   38    H3'    A   4           H3'        A   4   3.378  -4.292  39.580
   39    H2'    A   4           H2'        A   4   2.569  -2.677  41.220
   40   HO2'    A   4          HO2'        A   4   2.998  -2.858  43.416
   41    H1'    A   4           H1'        A   4   5.075  -2.217  42.156
   42    H8     A   4           H8         A   4   5.536  -3.092  38.496
   43    H61    A   4           H61        A   4   3.700   2.809  37.448
   44    H62    A   4           H62        A   4   4.373   1.381  36.670
   45    H2     A   4           H2         A   4   2.978   1.922  41.633
   46    H5'    G   5          H5''        G   5   0.820  -4.444  42.848
   47   H5''    G   5          H5'         G   5  -0.810  -5.038  42.490
   48    H4'    G   5           H4'        G   5  -0.918  -3.095  43.910
   49    H3'    G   5           H3'        G   5  -1.807  -2.490  41.083
   50    H2'    G   5           H2'        G   5  -2.484  -0.319  41.944
   51   HO2'    G   5          HO2'        G   5  -3.051  -1.330  44.155
   52    H1'    G   5           H1'        G   5  -0.130   0.142  43.191
   53    H8     G   5           H8         G   5   0.841  -1.968  40.245
   54    H1     G   5           H1         G   5  -0.648   4.126  38.709
   55    H21    G   5           H21        G   5  -1.762   5.026  40.373
   56    H22    G   5           H22        G   5  -1.984   4.144  41.881
   57    H5'    A   6          H5''        A   6  -4.861  -0.861  43.373
   58   H5''    A   6          H5'         A   6  -6.445  -1.283  42.721
   59    H4'    A   6           H4'        A   6  -6.120   1.152  42.941
   60    H3'    A   6           H3'        A   6  -6.440   0.100  40.125
   61    H2'    A   6           H2'        A   6  -6.594   2.425  39.448
   62   HO2'    A   6          HO2'        A   6  -7.752   3.044  41.532
   63    H1'    A   6           H1'        A   6  -4.429   3.206  40.894
   64    H8     A   6           H8         A   6  -3.611  -0.306  39.746
   65    H61    A   6           H61        A   6  -1.665   2.575  34.522
   66    H62    A   6           H62        A   6  -1.615   1.042  35.390
   67    H2     A   6           H2         A   6  -3.948   5.437  36.836
   68    H5'    C   7          H5''        C   7  -9.469   3.078  40.488
   69   H5''    C   7          H5'         C   7 -10.963   2.543  39.712
   70    H4'    C   7           H4'        C   7 -10.145   4.668  38.789
   71    H3'    C   7           H3'        C   7 -10.049   2.337  36.861
   72    H2'    C   7           H2'        C   7  -9.555   4.010  35.170
   73   HO2'    C   7          HO2'        C   7 -10.976   5.687  36.260
   74    H1'    C   7           H1'        C   7  -7.667   5.258  36.693
   75    H41    C   7           H41        C   7  -4.381   1.151  33.314
   76    H42    C   7           H42        C   7  -4.599  -0.125  34.516
   77    H5     C   7           H5         C   7  -6.095   0.140  36.407
   78    H6     C   7           H6         C   7  -7.591   1.695  37.532
   79    H5'    C   8          H5''        C   8 -12.365   5.351  34.878
   80   H5''    C   8          H5'         C   8 -13.672   4.636  33.931
   81    H4'    C   8           H4'        C   8 -12.105   6.047  32.603
   82    H3'    C   8           H3'        C   8 -12.273   3.121  31.853
   83    H2'    C   8           H2'        C   8 -10.890   3.694  29.958
   84   HO2'    C   8          HO2'        C   8 -12.001   5.951  29.852
   85    H1'    C   8           H1'        C   8  -9.145   5.235  31.391
   86    H41    C   8           H41        C   8  -6.275  -0.241  31.126
   87    H42    C   8           H42        C   8  -7.003  -0.801  32.638
   88    H5     C   8           H5         C   8  -8.751   0.494  33.766
   89    H6     C   8           H6         C   8 -10.097   2.523  33.617
   90    H5'    U   9          H5''        U   9 -12.512   4.910  28.149
   91   H5''    U   9          H5'         U   9 -13.803   4.214  27.168
   92    H4'    U   9           H4'        U   9 -11.553   4.027  26.116
   93    H3'    U   9           H3'        U   9 -13.096   1.530  26.780
   94    H2'    U   9           H2'        U   9 -11.353   0.189  25.899
   95   HO2'    U   9          HO2'        U   9 -11.132   1.912  24.060
   96    H1'    U   9           H1'        U   9  -9.234   1.811  26.695
   97    H3     U   9           H3         U   9  -8.234  -1.932  29.001
   98    H5     U   9           H5         U   9 -11.256  -0.092  31.248
   99    H6     U   9           H6         U   9 -11.658   1.448  29.412
  100    H5'    G  10          H5''        G  10 -12.132   0.489  22.766
  101   H5''    G  10          H5'         G  10 -13.660   0.203  21.923
  102    H4'    G  10           H4'        G  10 -12.205  -1.736  21.753
  103    H3'    G  10           H3'        G  10 -14.854  -2.005  22.294
  104    H2'    G  10           H2'        G  10 -14.518  -1.827  24.683
  105   HO2'    G  10          HO2'        G  10 -15.859  -3.648  24.297
  106    H1'    G  10           H1'        G  10 -12.372  -3.912  24.288
  107    H8     G  10           H8         G  10 -13.871  -1.418  26.757
  108    H1     G  10           H1         G  10  -9.422  -5.480  29.056
  109    H21    G  10           H21        G  10  -8.568  -5.749  25.701
  110    H22    G  10           H22        G  10  -8.198  -6.246  27.338
  111    H5'    A  11           H5'        A  11 -11.737  -5.570  20.734
  112   H5''    A  11          H5''        A  11 -12.179  -6.110  19.123
  113    H4'    A  11           H4'        A  11 -11.490  -8.033  20.242
  114    H3'    A  11           H3'        A  11 -14.017  -8.090  19.325
  115    H2'    A  11           H2'        A  11 -14.924  -7.184  21.466
  116   HO2'    A  11          HO2'        A  11 -15.326  -9.995  21.197
  117    H1'    A  11           H1'        A  11 -13.288  -9.468  22.483
  118    H8     A  11           H8         A  11 -14.852  -6.159  23.731
  119    H61    A  11           H61        A  11 -13.626  -8.651  29.369
  120    H62    A  11           H62        A  11 -14.445  -7.291  28.595
  121    H2     A  11           H2         A  11 -11.910 -11.242  26.392
  122    H5'    A  12          H5''        A  12  -9.496 -11.281  19.220
  123   H5''    A  12          H5'         A  12  -9.960 -12.433  20.471
  124    H4'    A  12           H4'        A  12  -7.651 -11.374  20.687
  125    H3'    A  12           H3'        A  12  -9.409 -11.818  22.934
  126    H2'    A  12           H2'        A  12  -9.653  -9.683  23.484
  127   HO2'    A  12          HO2'        A  12  -7.339 -10.618  24.482
  128    H1'    A  12           H1'        A  12  -7.025  -8.820  22.235
  129    H8     A  12           H8         A  12 -10.078  -7.726  24.043
  130    H61    A  12           H61        A  12  -9.960  -2.437  20.762
  131    H62    A  12           H62        A  12 -10.352  -3.058  22.369
  132    H2     A  12           H2         A  12  -8.158  -5.542  18.390
  133    H5'    G  13           H5'        G  13  -4.884 -12.261  21.734
  134   H5''    G  13          H5''        G  13  -3.760 -13.402  22.385
  135    H4'    G  13           H4'        G  13  -2.786 -11.543  23.324
  136    H3'    G  13           H3'        G  13  -4.795 -12.592  25.295
  137    H2'    G  13           H2'        G  13  -5.610 -10.539  25.569
  138   HO2'    G  13          HO2'        G  13  -4.171 -10.365  27.334
  139    H1'    G  13           H1'        G  13  -3.246  -9.308  24.070
  140    H8     G  13           H8         G  13  -6.122  -8.362  25.971
  141    H1     G  13           H1         G  13  -5.356  -4.607  20.763
  142    H21    G  13           H21        G  13  -3.273  -7.210  19.784
  143    H22    G  13           H22        G  13  -3.936  -5.643  19.354
  144    H5'    U  14          H5''        U  14  -2.066 -11.541  30.012
  145   H5''    U  14          H5'         U  14  -2.687 -10.507  28.728
  146    H4'    U  14           H4'        U  14  -0.536  -9.796  29.954
  147    H3'    U  14           H3'        U  14  -1.391  -8.934  27.542
  148    H2'    U  14           H2'        U  14  -0.647 -10.887  26.418
  149   HO2'    U  14          HO2'        U  14   1.010  -8.647  26.018
  150    H1'    U  14           H1'        U  14   1.977 -10.367  27.685
  151    H3     U  14           H3         U  14   4.166 -14.213  26.499
  152    H5     U  14           H5         U  14   0.246 -14.894  25.172
  153    H6     U  14           H6         U  14  -0.444 -12.846  26.217
  154    H5'    G  15           H5'        G  15   0.894  -4.715  26.420
  155   H5''    G  15          H5''        G  15  -0.798  -4.665  26.929
  156    H4'    G  15           H4'        G  15   0.294  -5.612  24.239
  157    H3'    G  15           H3'        G  15  -0.861  -3.136  25.347
  158    H2'    G  15           H2'        G  15  -2.715  -2.895  24.000
  159   HO2'    G  15          HO2'        G  15  -1.321  -3.537  22.029
  160    H1'    G  15           H1'        G  15  -3.531  -5.414  23.736
  161    H8     G  15           H8         G  15  -2.565  -6.187  27.117
  162    H1     G  15           H1         G  15  -7.474  -1.975  26.850
  163    H21    G  15           H21        G  15  -6.479  -1.596  23.619
  164    H22    G  15           H22        G  15  -7.605  -1.124  24.891
  165    H5'    G  16          H5''        G  16  -0.830  -1.131  21.917
  166   H5''    G  16          H5'         G  16   0.286   0.230  22.087
  167    H4'    G  16           H4'        G  16  -1.893   1.104  21.647
  168    H3'    G  16           H3'        G  16  -1.190   1.440  24.575
  169    H2'    G  16           H2'        G  16  -3.170   2.841  24.694
  170   HO2'    G  16          HO2'        G  16  -2.871   3.682  22.411
  171    H1'    G  16           H1'        G  16  -4.729   0.990  23.443
  172    H8     G  16           H8         G  16  -2.248  -1.099  25.302
  173    H1     G  16           H1         G  16  -6.681   1.586  29.128
  174    H21    G  16           H21        G  16  -7.553   3.329  28.069
  175    H22    G  16           H22        G  16  -7.164   3.630  26.372
  176    H5'    G  17          H5''        G  17  -2.214   5.369  23.421
  177   H5''    G  17          H5'         G  17  -1.034   6.506  24.082
  178    H4'    G  17           H4'        G  17  -3.329   7.101  24.699
  179    H3'    G  17           H3'        G  17  -1.589   6.226  27.015
  180    H2'    G  17           H2'        G  17  -3.393   7.027  28.428
  181   HO2'    G  17          HO2'        G  17  -3.941   8.833  26.816
  182    H1'    G  17           H1'        G  17  -5.321   5.742  27.000
  183    H8     G  17           H8         G  17  -2.374   3.407  26.829
  184    H1     G  17           H1         G  17  -5.311   3.504  32.576
  185    H21    G  17           H21        G  17  -6.540   5.350  32.712
  186    H22    G  17           H22        G  17  -6.721   6.400  31.299
  187    H5'    U  18          H5''        U  18  -3.124  10.029  28.187
  188   H5''    U  18          H5'         U  18  -1.866  10.983  28.977
  189    H4'    U  18           H4'        U  18  -3.886  10.725  30.367
  190    H3'    U  18           H3'        U  18  -1.396   9.396  31.455
  191    H2'    U  18           H2'        U  18  -2.678   9.110  33.492
  192   HO2'    U  18          HO2'        U  18  -3.893  11.251  33.071
  193    H1'    U  18           H1'        U  18  -4.876   8.151  32.188
  194    H3     U  18           H3         U  18  -2.816   4.701  34.391
  195    H5     U  18           H5         U  18  -0.810   4.979  30.726
  196    H6     U  18           H6         U  18  -1.996   7.051  30.269
  197    H5'    U  19           H5'        U  19  -2.701  11.558  34.696
  198   H5''    U  19          H5''        U  19  -1.372  12.354  35.535
  199    H4'    U  19           H4'        U  19  -2.684  10.832  36.981
  200    H3'    U  19           H3'        U  19   0.211  10.056  36.558
  201    H2'    U  19           H2'        U  19  -0.153   8.439  38.297
  202   HO2'    U  19          HO2'        U  19  -1.485   9.370  39.805
  203    H1'    U  19           H1'        U  19  -2.531   7.570  37.275
  204    H3     U  19           H3         U  19   0.500   4.229  36.516
  205    H5     U  19           H5         U  19   1.070   6.900  33.351
  206    H6     U  19           H6         U  19  -0.437   8.479  34.439
  207    H5'    U  20           H5'        U  20  -0.633  10.904  40.833
  208   H5''    U  20          H5''        U  20   0.793  11.578  41.632
  209    H4'    U  20           H4'        U  20  -0.058   9.560  42.783
  210    H3'    U  20           H3'        U  20   2.652   9.244  41.473
  211    H2'    U  20           H2'        U  20   2.781   7.143  42.647
  212   HO2'    U  20          HO2'        U  20   1.335   6.517  44.222
  213    H1'    U  20           H1'        U  20   0.230   6.405  41.953
  214    H3     U  20           H3         U  20   2.888   3.709  39.472
  215    H5     U  20           H5         U  20   2.893   7.326  37.374
  216    H6     U  20           H6         U  20   1.785   8.388  39.260
  217    H5'    C  21          H5''        C  21   3.046   8.131  45.556
  218   H5''    C  21          H5'         C  21   4.606   8.602  46.233
  219    H4'    C  21           H4'        C  21   4.174   6.190  46.464
  220    H3'    C  21           H3'        C  21   6.456   6.890  44.604
  221    H2'    C  21           H2'        C  21   6.965   4.512  44.655
  222   HO2'    C  21          HO2'        C  21   6.206   4.327  47.000
  223    H1'    C  21           H1'        C  21   4.367   3.770  44.255
  224    H41    C  21           H41        C  21   6.660   3.898  38.450
  225    H42    C  21           H42        C  21   6.330   5.622  38.273
  226    H5     C  21           H5         C  21   5.645   6.997  40.157
  227    H6     C  21           H6         C  21   5.018   6.941  42.509
  228    H5'    C  22          H5''        C  22   8.084   4.194  47.513
  229   H5''    C  22          H5'         C  22   9.722   4.678  47.953
  230    H4'    C  22           H4'        C  22   9.610   2.356  47.144
  231    H3'    C  22           H3'        C  22  11.157   4.260  45.374
  232    H2'    C  22           H2'        C  22  11.907   2.263  44.209
  233   HO2'    C  22          HO2'        C  22  11.907   0.956  46.305
  234    H1'    C  22           H1'        C  22   9.397   1.180  44.088
  235    H41    C  22           H41        C  22   9.887   4.200  38.653
  236    H42    C  22           H42        C  22   9.288   5.709  39.349
  237    H5     C  22           H5         C  22   8.975   5.980  41.745
  238    H6     C  22           H6         C  22   9.081   4.826  43.887
  239    H5'    C  23          H5''        C  23  13.901   1.065  46.226
  240   H5''    C  23          H5'         C  23  15.490   1.750  46.581
  241    H4'    C  23           H4'        C  23  15.641   0.102  44.793
  242    H3'    C  23           H3'        C  23  16.115   2.960  43.895
  243   HO3'    C  23          HO3'        C  23  18.307   2.302  44.130
  244    H2'    C  23           H2'        C  23  16.780   2.059  41.787
  245   HO2'    C  23          HO2'        C  23  17.936   0.175  42.761
  246    H1'    C  23           H1'        C  23  14.742   0.193  41.675
  247    H41    C  23           H41        C  23  12.978   5.123  38.223
  248    H42    C  23           H42        C  23  12.443   6.045  39.633
  249    H5     C  23           H5         C  23  12.763   5.214  41.902
  250    H6     C  23           H6         C  23  13.664   3.366  43.214