*HEADER    DNA                                     27-AUG-11   2LIB              
*TITLE     DNA SEQUENCE CONTEXT CONCEALS ALPHA ANOMERIC LESION                   
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: DNA (5'-D(*GP*TP*CP*CP*(A3A)P*GP*GP*AP*CP*G)-3');          
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: DNA (5'-D(*CP*GP*TP*CP*CP*TP*GP*GP*AP*C)-3');              
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 MOL_ID: 2;                                                           
*SOURCE   4 SYNTHETIC: YES                                                       
*KEYWDS    ALPHA ANOMERIC ADENOSINE, DNA DAMAGE, FLANKING SEQUENCE EFFECTS,      
*KEYWDS   2 STRUCTURAL PERTURBATION, STRUCTURAL DISTORTION, MINOR GROOVE         
*KEYWDS   3 DISTORTION, ENDONUCLEASE IV, ENZYME RECOGNITION, HELICAL AXIS KINK,  
*KEYWDS   4 ENZYME MODULATION, DNA REPAIR, DNA PERTURBATION, DNA                 
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    C.N.JOHNSON, A.M.SPRING, R.P.CUNNINGHAM, M.W.GERMANN                  
*REVDAT   1   08-AUG-12 2LIB    0                                                


# G-C Base pair angle restraints
 
 &rst  iat =  1, 20, 20, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  1,  1, 20, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  1,  1, 20, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /

 &rst  iat =  18,  3, 3, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  18, 18, 3, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  18, 18, 3, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /

 &rst  iat =  17,  4, 4, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  17, 17, 4, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  17, 17, 4, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /

 &rst  iat =  6,  15, 15, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  6, 6, 15, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  6, 6, 15, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /

 &rst  iat =  7, 14, 14, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  7,  7, 14, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  7,  7, 14, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /

 &rst  iat =  12,  9, 9, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  12, 12, 9, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  12, 12, 9, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /

 &rst  iat = 10, 11, 11, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat = 10, 10, 11, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat = 10, 10, 11, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /

#A-T Base Pair angle restraints

 &rst  iat =  19,  2, 2, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =  19,  19, 2, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /

 &rst  iat =   8, 13, 13, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
 &rst  iat =   8,  8, 13, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, /
#=================================================================
95 constraints (0 torsion + 19 pseudorotation) converted to RST format.

# 1 GUA NU0:  (1 DG5 C4')-(1 DG5 O4')-(1 DG5 C1')-(1 DG5 C2') -49.8 -19.8
 &rst     iat =     6,     8,     9,    28,
   r1 = -50.8, r2 = -49.8, r3 = -19.8, r4 = -18.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 1 GUA NU1:  (1 DG5 O4')-(1 DG5 C1')-(1 DG5 C2')-(1 DG5 C3')  10.2  40.2
 &rst     iat =     8,     9,    28,    26,
   r1 =   9.2, r2 =  10.2, r3 =  40.2, r4 =  41.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 1 GUA NU2:  (1 DG5 C1')-(1 DG5 C2')-(1 DG5 C3')-(1 DG5 C4') -31.1  11.9
 &rst     iat =     9,    28,    26,     6,
   r1 = -32.1, r2 = -31.1, r3 =  11.9, r4 =  12.9,
   rk2 =   50.0, rk3 =   50.0, &end

# 1 GUA NU3:  (1 DG5 C2')-(1 DG5 C3')-(1 DG5 C4')-(1 DG5 O4') -31.1  11.9
 &rst     iat =    28,    26,     6,     8,
   r1 = -32.1, r2 = -31.1, r3 =  11.9, r4 =  12.9,
   rk2 =   50.0, rk3 =   50.0, &end

# 1 GUA NU4:  (1 DG5 C3')-(1 DG5 C4')-(1 DG5 O4')-(1 DG5 C1')  10.2  40.2
 &rst     iat =    26,     6,     8,     9,
   r1 =   9.2, r2 =  10.2, r3 =  40.2, r4 =  41.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 2 THY NU0:  (2 DT C4')-(2 DT O4')-(2 DT C1')-(2 DT C2') -43.5 -13.5
 &rst     iat =    39,    41,    42,    60,
   r1 = -44.5, r2 = -43.5, r3 = -13.5, r4 = -12.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 2 THY NU1:  (2 DT O4')-(2 DT C1')-(2 DT C2')-(2 DT C3')  22.6  52.6
 &rst     iat =    41,    42,    60,    58,
   r1 =  21.6, r2 =  22.6, r3 =  52.6, r4 =  53.6,
   rk2 =   50.0, rk3 =   50.0, &end

# 2 THY NU2:  (2 DT C1')-(2 DT C2')-(2 DT C3')-(2 DT C4') -46.9 -16.9
 &rst     iat =    42,    60,    58,    39,
   r1 = -47.9, r2 = -46.9, r3 = -16.9, r4 = -15.9,
   rk2 =   50.0, rk3 =   50.0, &end

# 2 THY NU3:  (2 DT C2')-(2 DT C3')-(2 DT C4')-(2 DT O4')  -0.7  29.3
 &rst     iat =    60,    58,    39,    41,
   r1 =  -1.7, r2 =  -0.7, r3 =  29.3, r4 =  30.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 2 THY NU4:  (2 DT C3')-(2 DT C4')-(2 DT O4')-(2 DT C1')  -6.2  23.8
 &rst     iat =    58,    39,    41,    42,
   r1 =  -7.2, r2 =  -6.2, r3 =  23.8, r4 =  24.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 3 CYT NU0:  (3 DC C4')-(3 DC O4')-(3 DC C1')-(3 DC C2') -42.8 -12.8
 &rst     iat =    71,    73,    74,    90,
   r1 = -43.8, r2 = -42.8, r3 = -12.8, r4 = -11.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 3 CYT NU1:  (3 DC O4')-(3 DC C1')-(3 DC C2')-(3 DC C3')  22.0  52.0
 &rst     iat =    73,    74,    90,    88,
   r1 =  21.0, r2 =  22.0, r3 =  52.0, r4 =  53.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 3 CYT NU2:  (3 DC C1')-(3 DC C2')-(3 DC C3')-(3 DC C4') -46.1 -16.1
 &rst     iat =    74,    90,    88,    71,
   r1 = -47.1, r2 = -46.1, r3 = -16.1, r4 = -15.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 3 CYT NU3:  (3 DC C2')-(3 DC C3')-(3 DC C4')-(3 DC O4')  -1.0  29.0
 &rst     iat =    90,    88,    71,    73,
   r1 =  -2.0, r2 =  -1.0, r3 =  29.0, r4 =  30.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 3 CYT NU4:  (3 DC C3')-(3 DC C4')-(3 DC O4')-(3 DC C1')  -6.4  23.6
 &rst     iat =    88,    71,    73,    74,
   r1 =  -7.4, r2 =  -6.4, r3 =  23.6, r4 =  24.6,
   rk2 =   50.0, rk3 =   50.0, &end

# 4 CYT NU0:  (4 DC C4')-(4 DC O4')-(4 DC C1')-(4 DC C2') -44.6 -14.6
 &rst     iat =   101,   103,   104,   120,
   r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6,
   rk2 =   50.0, rk3 =   50.0, &end

# 4 CYT NU1:  (4 DC O4')-(4 DC C1')-(4 DC C2')-(4 DC C3')  22.6  52.6
 &rst     iat =   103,   104,   120,   118,
   r1 =  21.6, r2 =  22.6, r3 =  52.6, r4 =  53.6,
   rk2 =   50.0, rk3 =   50.0, &end

# 4 CYT NU2:  (4 DC C1')-(4 DC C2')-(4 DC C3')-(4 DC C4') -44.6 -14.6
 &rst     iat =   104,   120,   118,   101,
   r1 = -45.6, r2 = -44.6, r3 = -14.6, r4 = -13.6,
   rk2 =   50.0, rk3 =   50.0, &end

# 4 CYT NU3:  (4 DC C2')-(4 DC C3')-(4 DC C4')-(4 DC O4')  -3.7  26.3
 &rst     iat =   120,   118,   101,   103,
   r1 =  -4.7, r2 =  -3.7, r3 =  26.3, r4 =  27.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 4 CYT NU4:  (4 DC C3')-(4 DC C4')-(4 DC O4')-(4 DC C1')  -3.7  26.3
 &rst     iat =   118,   101,   103,   104,
   r1 =  -4.7, r2 =  -3.7, r3 =  26.3, r4 =  27.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 6 GUA NU0:  (6 DG C4')-(6 DG O4')-(6 DG C1')-(6 DG C2') -50.4 -20.4
 &rst     iat =   163,   165,   166,   185,
   r1 = -51.4, r2 = -50.4, r3 = -20.4, r4 = -19.4,
   rk2 =   50.0, rk3 =   50.0, &end

# 6 GUA NU1:  (6 DG O4')-(6 DG C1')-(6 DG C2')-(6 DG C3')   9.9  39.9
 &rst     iat =   165,   166,   185,   183,
   r1 =   8.9, r2 =   9.9, r3 =  39.9, r4 =  40.9,
   rk2 =   50.0, rk3 =   50.0, &end

# 6 GUA NU2:  (6 DG C1')-(6 DG C2')-(6 DG C3')-(6 DG C4') -21.0  10.0
 &rst     iat =   166,   185,   183,   163,
   r1 = -22.0, r2 = -21.0, r3 =  10.0, r4 =  11.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 6 GUA NU3:  (6 DG C2')-(6 DG C3')-(6 DG C4')-(6 DG O4') -31.0  -1.0
 &rst     iat =   185,   183,   163,   165,
   r1 = -32.0, r2 = -31.0, r3 =  -1.0, r4 =   0.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 6 GUA NU4:  (6 DG C3')-(6 DG C4')-(6 DG O4')-(6 DG C1')  16.3  46.3
 &rst     iat =   183,   163,   165,   166,
   r1 =  15.3, r2 =  16.3, r3 =  46.3, r4 =  47.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 7 GUA NU0:  (7 DG C4')-(7 DG O4')-(7 DG C1')-(7 DG C2') -43.5 -13.5
 &rst     iat =   196,   198,   199,   218,
   r1 = -44.5, r2 = -43.5, r3 = -13.5, r4 = -12.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 7 GUA NU1:  (7 DG O4')-(7 DG C1')-(7 DG C2')-(7 DG C3')  21.8  51.8
 &rst     iat =   198,   199,   218,   216,
   r1 =  20.8, r2 =  21.8, r3 =  51.8, r4 =  52.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 7 GUA NU2:  (7 DG C1')-(7 DG C2')-(7 DG C3')-(7 DG C4') -43.4 -13.4
 &rst     iat =   199,   218,   216,   196,
   r1 = -44.4, r2 = -43.4, r3 = -13.4, r4 = -12.4,
   rk2 =   50.0, rk3 =   50.0, &end

# 7 GUA NU3:  (7 DG C2')-(7 DG C3')-(7 DG C4')-(7 DG O4')  -4.1  25.9
 &rst     iat =   218,   216,   196,   198,
   r1 =  -5.1, r2 =  -4.1, r3 =  25.9, r4 =  26.9,
   rk2 =   50.0, rk3 =   50.0, &end

# 7 GUA NU4:  (7 DG C3')-(7 DG C4')-(7 DG O4')-(7 DG C1')  -4.1  25.9
 &rst     iat =   216,   196,   198,   199,
   r1 =  -5.1, r2 =  -4.1, r3 =  25.9, r4 =  26.9,
   rk2 =   50.0, rk3 =   50.0, &end

# 8 ADE NU0:  (8 DA C4')-(8 DA O4')-(8 DA C1')-(8 DA C2') -37.7   0.0
 &rst     iat =   229,   231,   232,   250,
   r1 = -38.7, r2 = -37.7, r3 =   0.0, r4 =   1.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 8 ADE NU1:  (8 DA O4')-(8 DA C1')-(8 DA C2')-(8 DA C3')  15.6  45.6
 &rst     iat =   231,   232,   250,   248,
   r1 =  14.6, r2 =  15.6, r3 =  45.6, r4 =  46.6,
   rk2 =   50.0, rk3 =   50.0, &end

# 8 ADE NU2:  (8 DA C1')-(8 DA C2')-(8 DA C3')-(8 DA C4') -43.9 -13.9
 &rst     iat =   232,   250,   248,   229,
   r1 = -44.9, r2 = -43.9, r3 = -13.9, r4 = -12.9,
   rk2 =   50.0, rk3 =   50.0, &end

# 8 ADE NU3:  (8 DA C2')-(8 DA C3')-(8 DA C4')-(8 DA O4')  -4.0  36.6
 &rst     iat =   250,   248,   229,   231,
   r1 =  -5.0, r2 =  -4.0, r3 =  36.6, r4 =  37.6,
   rk2 =   50.0, rk3 =   50.0, &end

# 8 ADE NU4:  (8 DA C3')-(8 DA C4')-(8 DA O4')-(8 DA C1') -22.6  25.8
 &rst     iat =   248,   229,   231,   232,
   r1 = -23.6, r2 = -22.6, r3 =  25.8, r4 =  26.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 9 CYT NU0:  (9 DC C4')-(9 DC O4')-(9 DC C1')-(9 DC C2') -48.1 -18.1
 &rst     iat =   261,   263,   264,   280,
   r1 = -49.1, r2 = -48.1, r3 = -18.1, r4 = -17.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 9 CYT NU1:  (9 DC O4')-(9 DC C1')-(9 DC C2')-(9 DC C3')  19.8  49.8
 &rst     iat =   263,   264,   280,   278,
   r1 =  18.8, r2 =  19.8, r3 =  49.8, r4 =  50.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 9 CYT NU2:  (9 DC C1')-(9 DC C2')-(9 DC C3')-(9 DC C4') -37.9  -7.9
 &rst     iat =   264,   280,   278,   261,
   r1 = -38.9, r2 = -37.9, r3 =  -7.9, r4 =  -6.9,
   rk2 =   50.0, rk3 =   50.0, &end

# 9 CYT NU3:  (9 DC C2')-(9 DC C3')-(9 DC C4')-(9 DC O4') -12.5  17.5
 &rst     iat =   280,   278,   261,   263,
   r1 = -13.5, r2 = -12.5, r3 =  17.5, r4 =  18.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 9 CYT NU4:  (9 DC C3')-(9 DC C4')-(9 DC O4')-(9 DC C1')   3.9  33.9
 &rst     iat =   278,   261,   263,   264,
   r1 =   2.9, r2 =   3.9, r3 =  33.9, r4 =  34.9,
   rk2 =   50.0, rk3 =   50.0, &end

# 10 GUA NU0:  (10 DG3 C4')-(10 DG3 O4')-(10 DG3 C1')-(10 DG3 C2') -45.2 -15.2
 &rst     iat =   291,   293,   294,   313,
   r1 = -46.2, r2 = -45.2, r3 = -15.2, r4 = -14.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 10 GUA NU1:  (10 DG3 O4')-(10 DG3 C1')-(10 DG3 C2')-(10 DG3 C3')  22.6  52.6
 &rst     iat =   293,   294,   313,   311,
   r1 =  21.6, r2 =  22.6, r3 =  52.6, r4 =  53.6,
   rk2 =   50.0, rk3 =   50.0, &end

# 10 GUA NU2:  (10 DG3 C1')-(10 DG3 C2')-(10 DG3 C3')-(10 DG3 C4') -44.4 -14.4
 &rst     iat =   294,   313,   311,   291,
   r1 = -45.4, r2 = -44.4, r3 = -14.4, r4 = -13.4,
   rk2 =   50.0, rk3 =   50.0, &end

# 10 GUA NU3:  (10 DG3 C2')-(10 DG3 C3')-(10 DG3 C4')-(10 DG3 O4')  -4.2  25.8
 &rst     iat =   313,   311,   291,   293,
   r1 =  -5.2, r2 =  -4.2, r3 =  25.8, r4 =  26.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 10 GUA NU4:  (10 DG3 C3')-(10 DG3 C4')-(10 DG3 O4')-(10 DG3 C1')  -3.0  27.0
 &rst     iat =   311,   291,   293,   294,
   r1 =  -4.0, r2 =  -3.0, r3 =  27.0, r4 =  28.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 11 CYT NU0:  (11 DC5 C4')-(11 DC5 O4')-(11 DC5 C1')-(11 DC5 C2') -41.1 -11.1
 &rst     iat =   323,   325,   326,   342,
   r1 = -42.1, r2 = -41.1, r3 = -11.1, r4 = -10.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 11 CYT NU1:  (11 DC5 O4')-(11 DC5 C1')-(11 DC5 C2')-(11 DC5 C3')  20.8  50.8
 &rst     iat =   325,   326,   342,   340,
   r1 =  19.8, r2 =  20.8, r3 =  50.8, r4 =  51.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 11 CYT NU2:  (11 DC5 C1')-(11 DC5 C2')-(11 DC5 C3')-(11 DC5 C4') -44.7 -14.7
 &rst     iat =   326,   342,   340,   323,
   r1 = -45.7, r2 = -44.7, r3 = -14.7, r4 = -13.7,
   rk2 =   50.0, rk3 =   50.0, &end

# 11 CYT NU3:  (11 DC5 C2')-(11 DC5 C3')-(11 DC5 C4')-(11 DC5 O4')  -2.0  29.1
 &rst     iat =   342,   340,   323,   325,
   r1 =  -3.0, r2 =  -2.0, r3 =  29.1, r4 =  30.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 11 CYT NU4:  (11 DC5 C3')-(11 DC5 C4')-(11 DC5 O4')-(11 DC5 C1')  -8.6  24.2
 &rst     iat =   340,   323,   325,   326,
   r1 =  -9.6, r2 =  -8.6, r3 =  24.2, r4 =  25.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 12 GUA NU0:  (12 DG C4')-(12 DG O4')-(12 DG C1')-(12 DG C2') -39.1  -9.1
 &rst     iat =   353,   355,   356,   375,
   r1 = -40.1, r2 = -39.1, r3 =  -9.1, r4 =  -8.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 12 GUA NU1:  (12 DG O4')-(12 DG C1')-(12 DG C2')-(12 DG C3')  19.8  49.8
 &rst     iat =   355,   356,   375,   373,
   r1 =  18.8, r2 =  19.8, r3 =  49.8, r4 =  50.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 12 GUA NU2:  (12 DG C1')-(12 DG C2')-(12 DG C3')-(12 DG C4') -45.8 -15.8
 &rst     iat =   356,   375,   373,   353,
   r1 = -46.8, r2 = -45.8, r3 = -15.8, r4 = -14.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 12 GUA NU3:  (12 DG C2')-(12 DG C3')-(12 DG C4')-(12 DG O4')   0.7  31.1
 &rst     iat =   375,   373,   353,   355,
   r1 =  -0.3, r2 =   0.7, r3 =  31.1, r4 =  32.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 12 GUA NU4:  (12 DG C3')-(12 DG C4')-(12 DG O4')-(12 DG C1') -11.8  22.1
 &rst     iat =   373,   353,   355,   356,
   r1 = -12.8, r2 = -11.8, r3 =  22.1, r4 =  23.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 13 THY NU0:  (13 DT C4')-(13 DT O4')-(13 DT C1')-(13 DT C2') -27.2  12.5
 &rst     iat =   386,   388,   389,   407,
   r1 = -28.2, r2 = -27.2, r3 =  12.5, r4 =  13.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 13 THY NU1:  (13 DT O4')-(13 DT C1')-(13 DT C2')-(13 DT C3')   9.7  39.7
 &rst     iat =   388,   389,   407,   405,
   r1 =   8.7, r2 =   9.7, r3 =  39.7, r4 =  40.7,
   rk2 =   50.0, rk3 =   50.0, &end

# 13 THY NU2:  (13 DT C1')-(13 DT C2')-(13 DT C3')-(13 DT C4') -49.6 -19.6
 &rst     iat =   389,   407,   405,   386,
   r1 = -50.6, r2 = -49.6, r3 = -19.6, r4 = -18.6,
   rk2 =   50.0, rk3 =   50.0, &end

# 13 THY NU3:  (13 DT C2')-(13 DT C3')-(13 DT C4')-(13 DT O4')  13.0  43.0
 &rst     iat =   407,   405,   386,   388,
   r1 =  12.0, r2 =  13.0, r3 =  43.0, r4 =  44.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 13 THY NU4:  (13 DT C3')-(13 DT C4')-(13 DT O4')-(13 DT C1') -31.5   6.0
 &rst     iat =   405,   386,   388,   389,
   r1 = -32.5, r2 = -31.5, r3 =   6.0, r4 =   7.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 14 CYT NU0:  (14 DC C4')-(14 DC O4')-(14 DC C1')-(14 DC C2') -36.5  -6.5
 &rst     iat =   418,   420,   421,   437,
   r1 = -37.5, r2 = -36.5, r3 =  -6.5, r4 =  -5.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 14 CYT NU1:  (14 DC O4')-(14 DC C1')-(14 DC C2')-(14 DC C3')  18.1  48.1
 &rst     iat =   420,   421,   437,   435,
   r1 =  17.1, r2 =  18.1, r3 =  48.1, r4 =  49.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 14 CYT NU2:  (14 DC C1')-(14 DC C2')-(14 DC C3')-(14 DC C4') -45.8 -15.8
 &rst     iat =   421,   437,   435,   418,
   r1 = -46.8, r2 = -45.8, r3 = -15.8, r4 = -14.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 14 CYT NU3:  (14 DC C2')-(14 DC C3')-(14 DC C4')-(14 DC O4')   0.7  34.0
 &rst     iat =   437,   435,   418,   420,
   r1 =  -0.3, r2 =   0.7, r3 =  34.0, r4 =  35.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 14 CYT NU4:  (14 DC C3')-(14 DC C4')-(14 DC O4')-(14 DC C1') -16.8  22.1
 &rst     iat =   435,   418,   420,   421,
   r1 = -17.8, r2 = -16.8, r3 =  22.1, r4 =  23.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 15 CYT NU0:  (15 DC C4')-(15 DC O4')-(15 DC C1')-(15 DC C2') -44.7 -14.7
 &rst     iat =   448,   450,   451,   467,
   r1 = -45.7, r2 = -44.7, r3 = -14.7, r4 = -13.7,
   rk2 =   50.0, rk3 =   50.0, &end

# 15 CYT NU1:  (15 DC O4')-(15 DC C1')-(15 DC C2')-(15 DC C3')  20.2  50.2
 &rst     iat =   450,   451,   467,   465,
   r1 =  19.2, r2 =  20.2, r3 =  50.2, r4 =  51.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 15 CYT NU2:  (15 DC C1')-(15 DC C2')-(15 DC C3')-(15 DC C4') -40.2 -10.2
 &rst     iat =   451,   467,   465,   448,
   r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 =  -9.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 15 CYT NU3:  (15 DC C2')-(15 DC C3')-(15 DC C4')-(15 DC O4') -10.6  24.2
 &rst     iat =   467,   465,   448,   450,
   r1 = -11.6, r2 = -10.6, r3 =  24.2, r4 =  25.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 15 CYT NU4:  (15 DC C3')-(15 DC C4')-(15 DC O4')-(15 DC C1')  -1.9  30.3
 &rst     iat =   465,   448,   450,   451,
   r1 =  -2.9, r2 =  -1.9, r3 =  30.3, r4 =  31.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 16 THY NU0:  (16 DT C4')-(16 DT O4')-(16 DT C1')-(16 DT C2') -40.2 -10.2
 &rst     iat =   478,   480,   481,   499,
   r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 =  -9.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 16 THY NU1:  (16 DT O4')-(16 DT C1')-(16 DT C2')-(16 DT C3')  19.2  49.2
 &rst     iat =   480,   481,   499,   497,
   r1 =  18.2, r2 =  19.2, r3 =  49.2, r4 =  50.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 16 THY NU2:  (16 DT C1')-(16 DT C2')-(16 DT C3')-(16 DT C4') -39.2  -9.2
 &rst     iat =   481,   499,   497,   478,
   r1 = -40.2, r2 = -39.2, r3 =  -9.2, r4 =  -8.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 16 THY NU3:  (16 DT C2')-(16 DT C3')-(16 DT C4')-(16 DT O4') -13.8  31.1
 &rst     iat =   499,   497,   478,   480,
   r1 = -14.8, r2 = -13.8, r3 =  31.1, r4 =  32.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 16 THY NU4:  (16 DT C3')-(16 DT C4')-(16 DT O4')-(16 DT C1') -11.8  32.3
 &rst     iat =   497,   478,   480,   481,
   r1 = -12.8, r2 = -11.8, r3 =  32.3, r4 =  33.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 17 GUA NU0:  (17 DG C4')-(17 DG O4')-(17 DG C1')-(17 DG C2') -35.5  -5.5
 &rst     iat =   510,   512,   513,   532,
   r1 = -36.5, r2 = -35.5, r3 =  -5.5, r4 =  -4.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 17 GUA NU1:  (17 DG O4')-(17 DG C1')-(17 DG C2')-(17 DG C3')  19.8  49.8
 &rst     iat =   512,   513,   532,   530,
   r1 =  18.8, r2 =  19.8, r3 =  49.8, r4 =  50.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 17 GUA NU2:  (17 DG C1')-(17 DG C2')-(17 DG C3')-(17 DG C4') -50.8 -20.8
 &rst     iat =   513,   532,   530,   510,
   r1 = -51.8, r2 = -50.8, r3 = -20.8, r4 = -19.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 17 GUA NU3:  (17 DG C2')-(17 DG C3')-(17 DG C4')-(17 DG O4')   8.1  38.1
 &rst     iat =   532,   530,   510,   512,
   r1 =   7.1, r2 =   8.1, r3 =  38.1, r4 =  39.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 17 GUA NU4:  (17 DG C3')-(17 DG C4')-(17 DG O4')-(17 DG C1') -16.6  13.4
 &rst     iat =   530,   510,   512,   513,
   r1 = -17.6, r2 = -16.6, r3 =  13.4, r4 =  14.4,
   rk2 =   50.0, rk3 =   50.0, &end

# 18 GUA NU0:  (18 DG C4')-(18 DG O4')-(18 DG C1')-(18 DG C2') -42.0 -12.0
 &rst     iat =   543,   545,   546,   565,
   r1 = -43.0, r2 = -42.0, r3 = -12.0, r4 = -11.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 18 GUA NU1:  (18 DG O4')-(18 DG C1')-(18 DG C2')-(18 DG C3')  21.3  51.3
 &rst     iat =   545,   546,   565,   563,
   r1 =  20.3, r2 =  21.3, r3 =  51.3, r4 =  52.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 18 GUA NU2:  (18 DG C1')-(18 DG C2')-(18 DG C3')-(18 DG C4') -44.5 -14.5
 &rst     iat =   546,   565,   563,   543,
   r1 = -45.5, r2 = -44.5, r3 = -14.5, r4 = -13.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 18 GUA NU3:  (18 DG C2')-(18 DG C3')-(18 DG C4')-(18 DG O4')  -2.2  27.8
 &rst     iat =   565,   563,   543,   545,
   r1 =  -3.2, r2 =  -2.2, r3 =  27.8, r4 =  28.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 18 GUA NU4:  (18 DG C3')-(18 DG C4')-(18 DG O4')-(18 DG C1')  -6.6  24.2
 &rst     iat =   563,   543,   545,   546,
   r1 =  -7.6, r2 =  -6.6, r3 =  24.2, r4 =  25.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 19 ADE NU0:  (19 DA C4')-(19 DA O4')-(19 DA C1')-(19 DA C2') -40.2 -10.2
 &rst     iat =   576,   578,   579,   597,
   r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 =  -9.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 19 ADE NU1:  (19 DA O4')-(19 DA C1')-(19 DA C2')-(19 DA C3')  19.8  49.8
 &rst     iat =   578,   579,   597,   595,
   r1 =  18.8, r2 =  19.8, r3 =  49.8, r4 =  50.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 19 ADE NU2:  (19 DA C1')-(19 DA C2')-(19 DA C3')-(19 DA C4') -40.8 -10.8
 &rst     iat =   579,   597,   595,   576,
   r1 = -41.8, r2 = -40.8, r3 = -10.8, r4 =  -9.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 19 ADE NU3:  (19 DA C2')-(19 DA C3')-(19 DA C4')-(19 DA O4') -10.6  31.1
 &rst     iat =   597,   595,   576,   578,
   r1 = -11.6, r2 = -10.6, r3 =  31.1, r4 =  32.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 19 ADE NU4:  (19 DA C3')-(19 DA C4')-(19 DA O4')-(19 DA C1') -11.8  30.3
 &rst     iat =   595,   576,   578,   579,
   r1 = -12.8, r2 = -11.8, r3 =  30.3, r4 =  31.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 20 CYT NU0:  (20 DC3 C4')-(20 DC3 O4')-(20 DC3 C1')-(20 DC3 C2') -47.9 -17.9
 &rst     iat =   608,   610,   611,   627,
   r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9,
   rk2 =   50.0, rk3 =   50.0, &end

# 20 CYT NU1:  (20 DC3 O4')-(20 DC3 C1')-(20 DC3 C2')-(20 DC3 C3')  15.8  45.8
 &rst     iat =   610,   611,   627,   625,
   r1 =  14.8, r2 =  15.8, r3 =  45.8, r4 =  46.8,
   rk2 =   50.0, rk3 =   50.0, &end

# 20 CYT NU2:  (20 DC3 C1')-(20 DC3 C2')-(20 DC3 C3')-(20 DC3 C4') -34.3  -0.7
 &rst     iat =   611,   627,   625,   608,
   r1 = -35.3, r2 = -34.3, r3 =  -0.7, r4 =   0.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 20 CYT NU3:  (20 DC3 C2')-(20 DC3 C3')-(20 DC3 C4')-(20 DC3 O4') -22.1  17.5
 &rst     iat =   627,   625,   608,   610,
   r1 = -23.1, r2 = -22.1, r3 =  17.5, r4 =  18.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 20 CYT NU4:  (20 DC3 C3')-(20 DC3 C4')-(20 DC3 O4')-(20 DC3 C1')   6.1  36.4
 &rst     iat =   625,   608,   610,   611,
   r1 =   5.1, r2 =   6.1, r3 =  36.4, r4 =  37.4,
   rk2 =   50.0, rk3 =   50.0, &end
#==================================================================================
# 631 atoms read from pdb file CaAG.pdb.
# no rsts: az C4, abgz A5, a G6

# 1 GUA EPSILN:  (1 DG5 C4')-(1 DG5 C3')-(1 DG5 O3')-(2 DT P) 174.0 214.0
 &rst     iat =     6,    26,    31,    32,
   r1 = 154.5, r2 = 174.0, r3 = 214.0, r4 = 225.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 2 THY EPSILN:  (2 DT C4')-(2 DT C3')-(2 DT O3')-(3 DC P) 178.0 198.0
 &rst     iat =    39,    58,    63,    64,
   r1 = 168.5, r2 = 178.0, r3 = 198.0, r4 = 218.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 3 CYT EPSILN:  (3 DC C4')-(3 DC C3')-(3 DC O3')-(4 DC P) 172.0 212.0
 &rst     iat =    71,    88,    93,    94,
   r1 = 152.5, r2 = 172.0, r3 = 212.0, r4 = 232.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 4 CYT EPSILN:  (4 DC C4')-(4 DC C3')-(4 DC O3')-(5 DA P) 169.0 194.0
 &rst     iat =   101,   118,   123,   124,
   r1 = 149.5, r2 = 169.0, r3 = 194.0, r4 = 214.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 5 ADE EPSILN:  (5 DA C4')-(5 DA C3')-(5 DA O3')-(6 DG P) 194.0 218.0
 &rst     iat =   131,   150,   155,   156,
   r1 = 174.5, r2 = 194.0, r3 = 218.0, r4 = 238.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 6 GUA EPSILN:  (6 DG C4')-(6 DG C3')-(6 DG O3')-(7 DG P) 177.0 197.0
 &rst     iat =   163,   183,   188,   189,
   r1 = 157.5, r2 = 177.0, r3 = 197.0, r4 = 217.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 7 GUA EPSILN:  (7 DG C4')-(7 DG C3')-(7 DG O3')-(8 DA P) 181.0 201.0
 &rst     iat =   196,   216,   221,   222,
   r1 = 161.5, r2 = 181.0, r3 = 201.0, r4 = 221.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 8 ADE EPSILN:  (8 DA C4')-(8 DA C3')-(8 DA O3')-(9 DC P) 179.0 199.0
 &rst     iat =   229,   248,   253,   254,
   r1 = 159.5, r2 = 179.0, r3 = 199.0, r4 = 219.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 9 CYT EPSILN:  (9 DC C4')-(9 DC C3')-(9 DC O3')-(10 DG3 P) 182.0 206.0
 &rst     iat =   261,   278,   283,   284,
   r1 = 162.5, r2 = 182.0, r3 = 206.0, r4 = 226.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 11 CYT EPSILN:  (11 DC5 C4')-(11 DC5 C3')-(11 DC5 O3')-(12 DG P) 183.0 213.0
 &rst     iat =   323,   340,   345,   346,
   r1 = 163.5, r2 = 183.0, r3 = 213.0, r4 = 223.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 12 GUA EPSILN:  (12 DG C4')-(12 DG C3')-(12 DG O3')-(13 DT P) 176.0 196.0
 &rst     iat =   353,   373,   378,   379,
   r1 = 156.5, r2 = 176.0, r3 = 196.0, r4 = 216.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 13 THY EPSILN:  (13 DT C4')-(13 DT C3')-(13 DT O3')-(14 DC P) 174.0 194.0
 &rst     iat =   386,   405,   410,   411,
   r1 = 154.5, r2 = 174.0, r3 = 194.0, r4 = 214.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 14 CYT EPSILN:  (14 DC C4')-(14 DC C3')-(14 DC O3')-(15 DC P) 184.0 204.0
 &rst     iat =   418,   435,   440,   441,
   r1 = 164.5, r2 = 184.0, r3 = 204.0, r4 = 224.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 15 CYT EPSILN:  (15 DC C4')-(15 DC C3')-(15 DC O3')-(16 DT P) 157.0 207.0
 &rst     iat =   448,   465,   470,   471,
   r1 = 137.5, r2 = 157.0, r3 = 207.0, r4 = 227.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 16 THY EPSILN:  (16 DT C4')-(16 DT C3')-(16 DT O3')-(17 DG P) 166.0 216.0
 &rst     iat =   478,   497,   502,   503,
   r1 = 146.5, r2 = 166.0, r3 = 216.0, r4 = 226.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 17 GUA EPSILN:  (17 DG C4')-(17 DG C3')-(17 DG O3')-(18 DG P) 180.0 200.0
 &rst     iat =   510,   530,   535,   536,
   r1 = 160.5, r2 = 180.0, r3 = 200.0, r4 = 220.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 18 GUA EPSILN:  (18 DG C4')-(18 DG C3')-(18 DG O3')-(19 DA P) 179.0 203.0
 &rst     iat =   543,   563,   568,   569,
   r1 = 159.5, r2 = 179.0, r3 = 203.0, r4 = 223.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 19 ADE EPSILN:  (19 DA C4')-(19 DA C3')-(19 DA O3')-(20 DC3 P) 181.0 201.0
 &rst     iat =   576,   595,   600,   601,
   r1 = 161.5, r2 = 181.0, r3 = 201.0, r4 = 221.5,
   rk2 =   50.0, rk3 =   50.0, &end

# 1 GUA ZETA:  (1 DG5 C3')-(1 DG5 O3')-(2 DT P)-(2 DT O5') 150.0 315.0
 &rst     iat =    26,    31,    32,    35,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 2 THY ZETA:  (2 DT C3')-(2 DT O3')-(3 DC P)-(3 DC O5') 150.0 315.0
 &rst     iat =    58,    63,    64,    67,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 3 CYT ZETA:  (3 DC C3')-(3 DC O3')-(4 DC P)-(4 DC O5') 150.0 315.0
 &rst     iat =    88,    93,    94,    97,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end
#======================================================================
# 4 CYT ZETA:  (4 DC C3')-(4 DC O3')-(5 DA P)-(5 DA O5') 150.0 315.0
# &rst     iat =   118,   123,   124,   127,
#   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
#   rk2 =   50.0, rk3 =   50.0, &end
#=======================================================================

# 6 GUA ZETA:  (6 DG C3')-(6 DG O3')-(7 DG P)-(7 DG O5') 150.0 315.0
 &rst     iat =   183,   188,   189,   192,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 7 GUA ZETA:  (7 DG C3')-(7 DG O3')-(8 DA P)-(8 DA O5') 150.0 315.0
 &rst     iat =   216,   221,   222,   225,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 8 ADE ZETA:  (8 DA C3')-(8 DA O3')-(9 DC P)-(9 DC O5') 150.0 315.0
 &rst     iat =   248,   253,   254,   257,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 9 CYT ZETA:  (9 DC C3')-(9 DC O3')-(10 DG3 P)-(10 DG3 O5') 150.0 315.0
 &rst     iat =   278,   283,   284,   287,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 11 CYT ZETA:  (11 DC5 C3')-(11 DC5 O3')-(12 DG P)-(12 DG O5') 150.0 315.0
 &rst     iat =   340,   345,   346,   349,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 12 GUA ZETA:  (12 DG C3')-(12 DG O3')-(13 DT P)-(13 DT O5') 150.0 315.0
 &rst     iat =   373,   378,   379,   382,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 13 THY ZETA:  (13 DT C3')-(13 DT O3')-(14 DC P)-(14 DC O5') 150.0 315.0
 &rst     iat =   405,   410,   411,   414,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 14 CYT ZETA:  (14 DC C3')-(14 DC O3')-(15 DC P)-(15 DC O5') 150.0 315.0
 &rst     iat =   435,   440,   441,   444,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 15 CYT ZETA:  (15 DC C3')-(15 DC O3')-(16 DT P)-(16 DT O5') 150.0 315.0
 &rst     iat =   465,   470,   471,   474,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 16 THY ZETA:  (16 DT C3')-(16 DT O3')-(17 DG P)-(17 DG O5') 150.0 315.0
 &rst     iat =   497,   502,   503,   506,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 17 GUA ZETA:  (17 DG C3')-(17 DG O3')-(18 DG P)-(18 DG O5') 150.0 315.0
 &rst     iat =   530,   535,   536,   539,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 18 GUA ZETA:  (18 DG C3')-(18 DG O3')-(19 DA P)-(19 DA O5') 150.0 315.0
 &rst     iat =   563,   568,   569,   572,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 19 ADE ZETA:  (19 DA C3')-(19 DA O3')-(20 DC3 P)-(20 DC3 O5') 150.0 315.0
 &rst     iat =   595,   600,   601,   604,
   r1 = 130.0, r2 = 150.0, r3 = 315.0, r4 = 335.0,
   rk2 =   50.0, rk3 =   50.0, &end

# 2 THY ALPHA:  (1 DG5 O3')-(2 DT P)-(2 DT O5')-(2 DT C5') 270.0 330.0
 &rst     iat =    31,    32,    35,    36,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 3 CYT ALPHA:  (2 DT O3')-(3 DC P)-(3 DC O5')-(3 DC C5') 270.0 330.0
 &rst     iat =    63,    64,    67,    68,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end
#====================================================================
# 4 CYT ALPHA:  (3 DC O3')-(4 DC P)-(4 DC O5')-(4 DC C5') 270.0 330.0
# &rst     iat =    93,    94,    97,    98,
#   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
#   rk2 =   50.0, rk3 =   50.0, &end
#=====================================================================

# 6 GUA ALPHA:  (5 DA O3')-(6 DG P)-(6 DG O5')-(6 DG C5') 270.0 330.0
 &rst     iat =   155,   156,   159,   160,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 7 GUA ALPHA:  (6 DG O3')-(7 DG P)-(7 DG O5')-(7 DG C5') 270.0 330.0
 &rst     iat =   188,   189,   192,   193,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 8 ADE ALPHA:  (7 DG O3')-(8 DA P)-(8 DA O5')-(8 DA C5') 270.0 330.0
 &rst     iat =   221,   222,   225,   226,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 9 CYT ALPHA:  (8 DA O3')-(9 DC P)-(9 DC O5')-(9 DC C5') 270.0 330.0
 &rst     iat =   253,   254,   257,   258,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 10 GUA ALPHA:  (9 DC O3')-(10 DG3 P)-(10 DG3 O5')-(10 DG3 C5') 270.0 330.0
 &rst     iat =   283,   284,   287,   288,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 12 GUA ALPHA:  (11 DC5 O3')-(12 DG P)-(12 DG O5')-(12 DG C5') 270.0 330.0
 &rst     iat =   345,   346,   349,   350,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 13 THY ALPHA:  (12 DG O3')-(13 DT P)-(13 DT O5')-(13 DT C5') 270.0 330.0
 &rst     iat =   378,   379,   382,   383,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 14 CYT ALPHA:  (13 DT O3')-(14 DC P)-(14 DC O5')-(14 DC C5') 270.0 330.0
 &rst     iat =   410,   411,   414,   415,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 15 CYT ALPHA:  (14 DC O3')-(15 DC P)-(15 DC O5')-(15 DC C5') 270.0 330.0
 &rst     iat =   440,   441,   444,   445,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 16 THY ALPHA:  (15 DC O3')-(16 DT P)-(16 DT O5')-(16 DT C5') 270.0 330.0
 &rst     iat =   470,   471,   474,   475,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 17 GUA ALPHA:  (16 DT O3')-(17 DG P)-(17 DG O5')-(17 DG C5') 270.0 330.0
 &rst     iat =   502,   503,   506,   507,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 18 GUA ALPHA:  (17 DG O3')-(18 DG P)-(18 DG O5')-(18 DG C5') 270.0 330.0
 &rst     iat =   535,   536,   539,   540,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 19 ADE ALPHA:  (18 DG O3')-(19 DA P)-(19 DA O5')-(19 DA C5') 270.0 330.0
 &rst     iat =   568,   569,   572,   573,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end

# 20 CYT ALPHA:  (19 DA O3')-(20 DC3 P)-(20 DC3 O5')-(20 DC3 C5') 270.0 330.0
 &rst     iat =   600,   601,   604,   605,
   r1 = 250.1, r2 = 270.0, r3 = 330.0, r4 = 350.1,
   rk2 =   50.0, rk3 =   50.0, &end


# 2 THY BETA:  (2 DT P)-(2 DT O5')-(2 DT C5')-(2 DT C4') 135.0 215.0
 &rst     iat =    32,    35,    36,    39,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 3 CYT BETA:  (3 DC P)-(3 DC O5')-(3 DC C5')-(3 DC C4') 135.0 215.0
 &rst     iat =    64,    67,    68,    71,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 4 CYT BETA:  (4 DC P)-(4 DC O5')-(4 DC C5')-(4 DC C4') 135.0 215.0
 &rst     iat =    94,    97,    98,   101,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 6 GUA BETA:  (6 DG P)-(6 DG O5')-(6 DG C5')-(6 DG C4') 135.0 215.0
 &rst     iat =   156,   159,   160,   163,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 7 GUA BETA:  (7 DG P)-(7 DG O5')-(7 DG C5')-(7 DG C4') 135.0 215.0
 &rst     iat =   189,   192,   193,   196,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 8 ADE BETA:  (8 DA P)-(8 DA O5')-(8 DA C5')-(8 DA C4') 135.0 215.0
 &rst     iat =   222,   225,   226,   229,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 9 CYT BETA:  (9 DC P)-(9 DC O5')-(9 DC C5')-(9 DC C4') 135.0 215.0
 &rst     iat =   254,   257,   258,   261,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 10 GUA BETA:  (10 DG3 P)-(10 DG3 O5')-(10 DG3 C5')-(10 DG3 C4') 135.0 215.0
 &rst     iat =   284,   287,   288,   291,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 12 GUA BETA:  (12 DG P)-(12 DG O5')-(12 DG C5')-(12 DG C4') 135.0 215.0
 &rst     iat =   346,   349,   350,   353,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 13 THY BETA:  (13 DT P)-(13 DT O5')-(13 DT C5')-(13 DT C4') 135.0 215.0
 &rst     iat =   379,   382,   383,   386,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 14 CYT BETA:  (14 DC P)-(14 DC O5')-(14 DC C5')-(14 DC C4') 135.0 215.0
 &rst     iat =   411,   414,   415,   418,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 15 CYT BETA:  (15 DC P)-(15 DC O5')-(15 DC C5')-(15 DC C4') 135.0 215.0
 &rst     iat =   441,   444,   445,   448,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 16 THY BETA:  (16 DT P)-(16 DT O5')-(16 DT C5')-(16 DT C4') 135.0 215.0
 &rst     iat =   471,   474,   475,   478,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 17 GUA BETA:  (17 DG P)-(17 DG O5')-(17 DG C5')-(17 DG C4') 135.0 215.0
 &rst     iat =   503,   506,   507,   510,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 18 GUA BETA:  (18 DG P)-(18 DG O5')-(18 DG C5')-(18 DG C4') 135.0 215.0
 &rst     iat =   536,   539,   540,   543,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 19 ADE BETA:  (19 DA P)-(19 DA O5')-(19 DA C5')-(19 DA C4') 135.0 215.0
 &rst     iat =   569,   572,   573,   576,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 20 CYT BETA:  (20 DC3 P)-(20 DC3 O5')-(20 DC3 C5')-(20 DC3 C4') 135.0 215.0
 &rst     iat =   601,   604,   605,   608,
   r1 = 115.2, r2 = 135.0, r3 = 215.0, r4 = 235.2,
   rk2 =   50.0, rk3 =   50.0, &end

# 1 GUA GAMMA:  (1 DG5 O5')-(1 DG5 C5')-(1 DG5 C4')-(1 DG5 C3')  30.0  90.0
 &rst     iat =     2,     3,     6,    26,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 2 THY GAMMA:  (2 DT O5')-(2 DT C5')-(2 DT C4')-(2 DT C3')  30.0  90.0
 &rst     iat =    35,    36,    39,    58,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 3 CYT GAMMA:  (3 DC O5')-(3 DC C5')-(3 DC C4')-(3 DC C3')  30.0  90.0
 &rst     iat =    67,    68,    71,    88,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 4 CYT GAMMA:  (4 DC O5')-(4 DC C5')-(4 DC C4')-(4 DC C3')  30.0  90.0
 &rst     iat =    97,    98,   101,   118,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end
#======================================================================
# 5 ADE GAMMA:  (5 DA O5')-(5 DA C5')-(5 DA C4')-(5 DA C3')  30.0  90.0
# &rst     iat =   127,   128,   131,   150,
#   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
#   rk2 =   50.0, rk3 =   50.0, &end
#======================================================================
# 6 GUA GAMMA:  (6 DG O5')-(6 DG C5')-(6 DG C4')-(6 DG C3')  30.0  90.0
 &rst     iat =   159,   160,   163,   183,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 7 GUA GAMMA:  (7 DG O5')-(7 DG C5')-(7 DG C4')-(7 DG C3')  30.0  90.0
 &rst     iat =   192,   193,   196,   216,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 8 ADE GAMMA:  (8 DA O5')-(8 DA C5')-(8 DA C4')-(8 DA C3')  30.0  90.0
 &rst     iat =   225,   226,   229,   248,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 9 CYT GAMMA:  (9 DC O5')-(9 DC C5')-(9 DC C4')-(9 DC C3')  30.0  90.0
 &rst     iat =   257,   258,   261,   278,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 10 GUA GAMMA:  (10 DG3 O5')-(10 DG3 C5')-(10 DG3 C4')-(10 DG3 C3')  30.0  90.0
 &rst     iat =   287,   288,   291,   311,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 11 CYT GAMMA:  (11 DC5 O5')-(11 DC5 C5')-(11 DC5 C4')-(11 DC5 C3')  30.0  90.0
 &rst     iat =   319,   320,   323,   340,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 12 GUA GAMMA:  (12 DG O5')-(12 DG C5')-(12 DG C4')-(12 DG C3')  30.0  90.0
 &rst     iat =   349,   350,   353,   373,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 13 THY GAMMA:  (13 DT O5')-(13 DT C5')-(13 DT C4')-(13 DT C3')  30.0  90.0
 &rst     iat =   382,   383,   386,   405,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 14 CYT GAMMA:  (14 DC O5')-(14 DC C5')-(14 DC C4')-(14 DC C3')  30.0  90.0
 &rst     iat =   414,   415,   418,   435,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 15 CYT GAMMA:  (15 DC O5')-(15 DC C5')-(15 DC C4')-(15 DC C3')  30.0  90.0
 &rst     iat =   444,   445,   448,   465,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 16 THY GAMMA:  (16 DT O5')-(16 DT C5')-(16 DT C4')-(16 DT C3')  30.0  90.0
 &rst     iat =   474,   475,   478,   497,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 17 GUA GAMMA:  (17 DG O5')-(17 DG C5')-(17 DG C4')-(17 DG C3')  30.0  90.0
 &rst     iat =   506,   507,   510,   530,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 18 GUA GAMMA:  (18 DG O5')-(18 DG C5')-(18 DG C4')-(18 DG C3')  30.0  90.0
 &rst     iat =   539,   540,   543,   563,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 19 ADE GAMMA:  (19 DA O5')-(19 DA C5')-(19 DA C4')-(19 DA C3')  30.0  90.0
 &rst     iat =   572,   573,   576,   595,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end

# 20 CYT GAMMA:  (20 DC3 O5')-(20 DC3 C5')-(20 DC3 C4')-(20 DC3 C3')  30.0  90.0
 &rst     iat =   604,   605,   608,   625,
   r1 =  10.3, r2 =  30.0, r3 =  90.0, r4 =  110.3,
   rk2 =   50.0, rk3 =   50.0, &end


# distance constraint number   1
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.840, r2 = 2.840, r3 = 3.030, r4 = 5.030,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   2
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.890, r2 = 4.890, r3 = 6.230, r4 = 8.230,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   3
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.890, r2 = 2.890, r3 = 3.170, r4 = 5.170,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.400, r2 = 3.400, r3 = 3.840, r4 = 5.840,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   5
 &rst  iat = -1 ,  13,ir6=1,
       igr1 =  49,  50,  51,
       r1 = 2.350, r2 = 4.350, r3 = 4.630, r4 = 6.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   6
 &rst  iat = -1 ,  30,
       igr1 =  49,  50,  51,
       r1 = 1.360, r2 = 3.360, r3 = 3.760, r4 = 5.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.730, r2 = 3.730, r3 = 4.630, r4 = 6.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.370, r2 = 3.370, r3 = 4.200, r4 = 6.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number   9
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.720, r2 = 2.720, r3 = 3.150, r4 = 5.150,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  10
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.160, r2 = 2.160, r3 = 2.350, r4 = 4.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  11
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.850, r2 = 2.850, r3 = 3.840, r4 = 5.840,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  12
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.650, r2 = 2.650, r3 = 2.910, r4 = 4.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  13
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.660, r2 = 3.660, r3 = 4.440, r4 = 6.440,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  14
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.810, r2 = 3.810, r3 = 4.430, r4 = 6.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  15
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 1.510, r2 = 3.510, r3 = 4.530, r4 = 6.530,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  16
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.350, r2 = 3.350, r3 = 4.020, r4 = 6.020,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  17
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.420, r2 = 2.420, r3 = 2.730, r4 = 4.730,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  18
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.050, r2 = 4.050, r3 = 5.230, r4 = 7.230,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  19
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 1.080, r2 = 3.080, r3 = 3.300, r4 = 5.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  20
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 1.680, r2 = 3.680, r3 = 3.990, r4 = 5.990,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  21
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.040, r2 = 4.040, r3 = 5.310, r4 = 7.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  22
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.170, r2 = 3.170, r3 = 4.660, r4 = 6.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  23
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.760, r2 = 2.760, r3 = 2.980, r4 = 4.980,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  24
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 2.380, r2 = 4.380, r3 = 5.300, r4 = 7.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  25
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.650, r2 = 3.650, r3 = 4.720, r4 = 6.720,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  26
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.960, r2 = 3.960, r3 = 5.280, r4 = 7.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  27
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 1.380, r2 = 3.380, r3 = 4.200, r4 = 6.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  28
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.320, r2 = 2.320, r3 = 2.470, r4 = 4.470,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  29
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.000, r2 = 1.910, r3 = 2.410, r4 = 4.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  30
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.150, r2 = 2.150, r3 = 2.290, r4 = 4.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  31
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.910, r2 = 2.910, r3 = 4.160, r4 = 6.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  32
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.540, r2 = 2.540, r3 = 3.050, r4 = 5.050,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  33
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.070, r2 = 4.070, r3 = 4.940, r4 = 6.940,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  34
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 2.720, r2 = 4.720, r3 = 6.090, r4 = 8.090,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  35
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 1.990, r2 = 3.990, r3 = 5.280, r4 = 7.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  36
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.530, r2 = 3.530, r3 = 4.390, r4 = 6.390,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  37
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.990, r2 = 3.990, r3 = 5.500, r4 = 7.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  38
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.300, r2 = 2.300, r3 = 2.470, r4 = 4.470,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  39
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 2.660, r2 = 4.660, r3 = 6.130, r4 = 8.130,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  40
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.030, r2 = 4.030, r3 = 4.900, r4 = 6.900,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  41
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.150, r2 = 3.150, r3 = 4.120, r4 = 6.120,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  42
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.610, r2 = 3.610, r3 = 4.370, r4 = 6.370,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  43
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.160, r2 = 4.160, r3 = 5.130, r4 = 7.130,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  44
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.730, r2 = 3.730, r3 = 5.360, r4 = 7.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  45
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.190, r2 = 2.190, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  46
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.170, r2 = 2.170, r3 = 2.330, r4 = 4.330,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  47
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.110, r2 = 3.110, r3 = 4.510, r4 = 6.510,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  48
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.430, r2 = 3.430, r3 = 4.050, r4 = 6.050,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  49
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.230, r2 = 4.230, r3 = 5.630, r4 = 7.630,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  50
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 1.650, r2 = 3.650, r3 = 4.210, r4 = 6.210,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  51
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.050, r2 = 3.050, r3 = 3.660, r4 = 5.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  52
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.350, r2 = 2.350, r3 = 2.500, r4 = 4.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  53
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 2.500, r2 = 4.500, r3 = 6.160, r4 = 8.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  54
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.390, r2 = 3.390, r3 = 3.730, r4 = 5.730,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  55
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.160, r2 = 3.160, r3 = 4.110, r4 = 6.110,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  56
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.190, r2 = 3.190, r3 = 4.380, r4 = 6.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  57
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.250, r2 = 3.250, r3 = 4.130, r4 = 6.130,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  58
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.110, r2 = 2.110, r3 = 2.250, r4 = 4.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  59
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.820, r2 = 3.820, r3 = 4.880, r4 = 6.880,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  60
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.410, r2 = 2.410, r3 = 2.810, r4 = 4.810,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  61
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.370, r2 = 3.370, r3 = 4.490, r4 = 6.490,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  62
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.420, r2 = 4.420, r3 = 5.420, r4 = 7.420,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  63
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.180, r2 = 4.180, r3 = 4.860, r4 = 6.860,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  64
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.300, r2 = 3.300, r3 = 3.690, r4 = 5.690,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  65
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 1.360, r2 = 3.360, r3 = 3.850, r4 = 5.850,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  66
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.650, r2 = 3.650, r3 = 4.290, r4 = 6.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  67
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.090, r2 = 4.090, r3 = 4.920, r4 = 6.920,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  68
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.510, r2 = 3.510, r3 = 4.280, r4 = 6.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  69
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.690, r2 = 2.690, r3 = 3.490, r4 = 5.490,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  70
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.330, r2 = 2.330, r3 = 2.450, r4 = 4.450,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  71
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.440, r2 = 2.440, r3 = 2.610, r4 = 4.610,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  72
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.430, r2 = 3.430, r3 = 4.190, r4 = 6.190,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  73
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.310, r2 = 2.310, r3 = 2.410, r4 = 4.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  74
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 1.690, r2 = 3.690, r3 = 4.200, r4 = 6.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  75
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.260, r2 = 3.260, r3 = 3.650, r4 = 5.650,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  76
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.730, r2 = 3.730, r3 = 4.410, r4 = 6.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  77
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.920, r2 = 3.920, r3 = 4.910, r4 = 6.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  78
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.310, r2 = 2.310, r3 = 2.450, r4 = 4.450,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  79
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.230, r2 = 3.230, r3 = 4.590, r4 = 6.590,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  80
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.210, r2 = 3.210, r3 = 3.530, r4 = 5.530,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  81
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.310, r2 = 4.310, r3 = 5.660, r4 = 7.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  82
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 1.760, r2 = 3.760, r3 = 5.200, r4 = 7.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  83
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.160, r2 = 3.160, r3 = 3.830, r4 = 5.830,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  84
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.230, r2 = 3.230, r3 = 3.950, r4 = 5.950,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  85
 &rst  iat = -1 , 357,
       igr1 = 396, 397, 398,
       r1 = 2.190, r2 = 4.190, r3 = 4.770, r4 = 6.770,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  86
 &rst  iat = -1 , 360,
       igr1 = 396, 397, 398,
       r1 = 1.810, r2 = 3.810, r3 = 4.030, r4 = 6.030,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  87
 &rst  iat = -1 , 374,
       igr1 = 396, 397, 398,
       r1 = 2.660, r2 = 4.660, r3 = 5.690, r4 = 7.690,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  88
 &rst  iat = -1 , 376,
       igr1 = 396, 397, 398,
       r1 = 1.390, r2 = 3.390, r3 = 3.820, r4 = 5.820,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  89
 &rst  iat = -1 , 377,
       igr1 = 396, 397, 398,
       r1 = 1.430, r2 = 3.430, r3 = 3.740, r4 = 5.740,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  90
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.470, r2 = 3.470, r3 = 4.790, r4 = 6.790,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  91
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.390, r2 = 3.390, r3 = 4.920, r4 = 6.920,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  92
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.840, r2 = 2.840, r3 = 3.290, r4 = 5.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  93
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 1.980, r3 = 2.140, r4 = 4.140,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  94
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.130, r2 = 2.130, r3 = 2.330, r4 = 4.330,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  95
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.890, r2 = 3.890, r3 = 4.740, r4 = 6.740,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  96
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H6',atnam(2)='H6',
       r1 = 2.290, r2 = 4.290, r3 = 6.400, r4 = 8.400,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  97
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.160, r2 = 3.160, r3 = 3.880, r4 = 5.880,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  98
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.980, r2 = 2.980, r3 = 3.520, r4 = 5.520,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number  99
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 1.520, r2 = 3.520, r3 = 4.490, r4 = 6.490,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 100
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.470, r2 = 2.470, r3 = 2.680, r4 = 4.680,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 101
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.180, r2 = 2.180, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 102
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.610, r2 = 2.610, r3 = 2.940, r4 = 4.940,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 103
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.520, r2 = 2.520, r3 = 2.750, r4 = 4.750,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 104
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.240, r2 = 3.240, r3 = 3.960, r4 = 5.960,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 105
 &rst  iat = -1 , 455,
       igr1 = 488, 489, 490,
       r1 = 1.750, r2 = 3.750, r3 = 4.070, r4 = 6.070,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 106
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.610, r2 = 3.610, r3 = 4.620, r4 = 6.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 107
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.880, r2 = 3.880, r3 = 5.500, r4 = 7.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 108
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.680, r2 = 2.680, r3 = 3.740, r4 = 5.740,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 109
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 1.960, r3 = 2.120, r4 = 4.120,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 110
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.000, r2 = 2.000, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 111
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.860, r2 = 2.860, r3 = 4.690, r4 = 6.690,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 112
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.000, r2 = 4.000, r3 = 5.200, r4 = 7.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 113
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.160, r2 = 4.160, r3 = 5.610, r4 = 7.610,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 114
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 3.180, r2 = 5.180, r3 = 7.180, r4 = 9.180,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 115
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.990, r2 = 3.990, r3 = 5.700, r4 = 7.700,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 116
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 2.010, r2 = 4.010, r3 = 4.780, r4 = 6.780,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 117
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.610, r2 = 3.610, r3 = 4.570, r4 = 6.570,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 118
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 2.710, r2 = 4.710, r3 = 5.800, r4 = 7.800,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 119
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.700, r2 = 3.700, r3 = 4.170, r4 = 6.170,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 120
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.760, r2 = 3.760, r3 = 4.670, r4 = 6.670,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 121
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.350, r2 = 3.350, r3 = 4.410, r4 = 6.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 122
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.640, r2 = 3.640, r3 = 4.690, r4 = 6.690,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 123
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.210, r2 = 4.210, r3 = 5.530, r4 = 7.530,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 124
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 2.370, r2 = 4.370, r3 = 5.790, r4 = 7.790,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 125
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.410, r2 = 3.410, r3 = 3.710, r4 = 5.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 126
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.560, r2 = 3.560, r3 = 5.660, r4 = 7.660,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 127
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.040, r2 = 3.040, r3 = 3.600, r4 = 5.600,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 128
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.100, r2 = 2.100, r3 = 2.310, r4 = 4.310,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 129
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.530, r2 = 2.530, r3 = 2.700, r4 = 4.700,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 130
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.900, r2 = 2.900, r3 = 4.180, r4 = 6.180,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 131
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''2',atnam(2)='H5',
       r1 = 1.670, r2 = 3.670, r3 = 4.850, r4 = 6.850,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 132
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.750, r2 = 3.750, r3 = 4.430, r4 = 6.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 133
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.550, r2 = 3.550, r3 = 4.360, r4 = 6.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 134
 &rst  iat =  10, -1 ,
       igr2 =  49,  50,  51,
       r1 = 2.760, r2 = 4.760, r3 = 5.790, r4 = 7.790,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 135
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.300, r2 = 4.300, r3 = 5.500, r4 = 7.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 136
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
       r1 = 0.720, r2 = 2.720, r3 = 2.860, r4 = 4.860,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 137
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.590, r2 = 3.590, r3 = 4.410, r4 = 6.410,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 138
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.860, r2 = 2.860, r3 = 3.000, r4 = 5.000,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 139
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 1.880, r2 = 3.880, r3 = 4.540, r4 = 6.540,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 140
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.250, r2 = 3.250, r3 = 4.160, r4 = 6.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 141
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.090, r2 = 3.090, r3 = 4.360, r4 = 6.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 142
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 2.660, r2 = 4.660, r3 = 6.460, r4 = 8.460,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 143
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.740, r2 = 2.740, r3 = 2.940, r4 = 4.940,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 144
 &rst  iat =  29, -1 ,
       igr2 =  49,  50,  51,
       r1 = 1.530, r2 = 3.530, r3 = 4.450, r4 = 6.450,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 145
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.200, r2 = 3.200, r3 = 3.760, r4 = 5.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 146
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
       r1 = 0.640, r2 = 2.640, r3 = 3.080, r4 = 5.080,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 147
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.050, r2 = 3.050, r3 = 3.650, r4 = 5.650,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 148
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.060, r2 = 2.060, r3 = 2.240, r4 = 4.240,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 149
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.220, r2 = 3.220, r3 = 3.420, r4 = 5.420,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 150
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 0.610, r2 = 2.610, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 151
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.360, r2 = 3.360, r3 = 3.620, r4 = 5.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 152
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.570, r2 = 3.570, r3 = 4.440, r4 = 6.440,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 153
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 0.150, r2 = 2.150, r3 = 2.280, r4 = 4.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 154
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 2.300, r2 = 4.300, r3 = 5.340, r4 = 7.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 155
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.010, r2 = 3.010, r3 = 3.150, r4 = 5.150,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 156
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.310, r2 = 4.310, r3 = 5.040, r4 = 7.040,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 157
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H3''',
       r1 = 0.760, r2 = 2.760, r3 = 2.960, r4 = 4.960,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 158
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.590, r2 = 3.590, r3 = 4.540, r4 = 6.540,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 159
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.180, r2 = 3.180, r3 = 3.970, r4 = 5.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 160
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.910, r2 = 3.910, r3 = 4.830, r4 = 6.830,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 161
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 0.370, r2 = 2.370, r3 = 2.760, r4 = 4.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 162
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.150, r2 = 3.150, r3 = 3.380, r4 = 5.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 163
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.570, r2 = 2.570, r3 = 2.790, r4 = 4.790,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 164
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.320, r2 = 3.320, r3 = 3.770, r4 = 5.770,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 165
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.940, r2 = 3.940, r3 = 4.760, r4 = 6.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 166
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.130, r2 = 3.130, r3 = 3.710, r4 = 5.710,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 167
 &rst  iat =  9, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.800, r2 = 3.800, r3 = 4.360, r4 = 6.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 168
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.110, r2 = 3.110, r3 = 3.280, r4 = 5.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 169
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.400, r2 = 4.400, r3 = 5.040, r4 = 7.040,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 170
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 0.940, r2 = 2.940, r3 = 3.140, r4 = 5.140,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 171
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.830, r2 = 3.830, r3 = 4.480, r4 = 6.480,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 172
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.970, r2 = 3.970, r3 = 4.880, r4 = 6.880,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 173
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.000, r2 = 3.000, r3 = 3.180, r4 = 5.180,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 174
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.430, r2 = 4.430, r3 = 5.340, r4 = 7.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 175
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.370, r2 = 3.370, r3 = 3.850, r4 = 5.850,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 176
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.100, r2 = 3.100, r3 = 3.430, r4 = 5.430,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 177
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.270, r2 = 2.270, r3 = 2.510, r4 = 4.510,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 178
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.800, r2 = 2.800, r3 = 2.920, r4 = 4.920,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 179
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 1.760, r2 = 3.760, r3 = 4.290, r4 = 6.290,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 180
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.110, r2 = 3.110, r3 = 3.900, r4 = 5.900,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 181
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.040, r2 = 3.040, r3 = 3.230, r4 = 5.230,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 182
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.770, r2 = 3.770, r3 = 4.640, r4 = 6.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 183
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.060, r2 = 3.060, r3 = 3.980, r4 = 5.980,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 184
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 1.060, r2 = 3.060, r3 = 4.220, r4 = 6.220,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 185
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.020, r2 = 2.020, r3 = 2.280, r4 = 4.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 186
 &rst  iat = 15, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.530, r2 = 3.530, r3 = 4.910, r4 = 6.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 187
 &rst  iat = 452, -1 ,
       igr2 = 488, 489, 490,
       r1 = 2.470, r2 = 4.470, r3 = 5.460, r4 = 7.460,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 188
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.810, r2 = 2.810, r3 = 2.970, r4 = 4.970,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 189
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 1.620, r2 = 3.620, r3 = 3.980, r4 = 5.980,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 190
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 1.340, r2 = 3.340, r3 = 3.620, r4 = 5.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 191
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H5',atnam(2)='H3''',
       r1 = 2.030, r2 = 4.030, r3 = 4.960, r4 = 6.960,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 192
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.170, r2 = 3.170, r3 = 3.440, r4 = 5.440,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 193
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.900, r2 = 3.900, r3 = 5.280, r4 = 7.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 194
 &rst  iat = 457, -1 ,
       igr2 = 488, 489, 490,
       r1 = 1.900, r2 = 3.900, r3 = 4.100, r4 = 6.100,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 195
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.900, r2 = 2.900, r3 = 3.050, r4 = 5.050,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 196
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.000, r2 = 4.000, r3 = 4.620, r4 = 6.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 197
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.670, r2 = 3.670, r3 = 4.160, r4 = 6.160,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 198
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.420, r2 = 3.420, r3 = 4.380, r4 = 6.380,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 199
 &rst  iat = 18, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.160, r2 = 3.160, r3 = 3.350, r4 = 5.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 200
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.040, r2 = 3.040, r3 = 3.200, r4 = 5.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 201
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.130, r2 = 4.130, r3 = 5.060, r4 = 7.060,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 202
 &rst  iat = 18, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.620, r2 = 2.620, r3 = 2.760, r4 = 4.760,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 203
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 1.340, r2 = 3.340, r3 = 3.670, r4 = 5.670,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 204
 &rst  iat =  80, -1 ,
       igr2 =  49,  50,  51,
       r1 = 2.450, r2 = 4.450, r3 = 4.750, r4 = 6.750,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 205
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 1.970, r2 = 3.970, r3 = 4.400, r4 = 6.400,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 206
 &rst  iat =  8,  9, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 1.810, r2 = 3.810, r3 = 4.400, r4 = 6.400,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 207
 &rst  iat =  8, 14, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 1.820, r2 = 3.820, r3 = 4.360, r4 = 6.360,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 208
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.230, r2 = 3.230, r3 = 3.620, r4 = 5.620,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 209
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 1.570, r2 = 3.570, r3 = 4.080, r4 = 6.080,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 210
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.130, r2 = 3.130, r3 = 4.170, r4 = 6.170,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 211
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.200, r2 = 2.200, r3 = 2.400, r4 = 4.400,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 212
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.970, r2 = 3.970, r3 = 6.070, r4 = 8.070,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 213
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.790, r2 = 2.790, r3 = 3.860, r4 = 5.860,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 214
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 1.960, r2 = 3.960, r3 = 5.250, r4 = 7.250,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 215
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 1.460, r2 = 3.460, r3 = 3.810, r4 = 5.810,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 216
 &rst  iat = 427, -1 ,
       igr2 = 396, 397, 398,
       r1 = 2.310, r2 = 4.310, r3 = 4.580, r4 = 6.580,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 217
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 2.070, r2 = 4.070, r3 = 4.890, r4 = 6.890,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 218
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
       r1 = 0.880, r2 = 2.880, r3 = 3.370, r4 = 5.370,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 219
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.210, r2 = 2.210, r3 = 2.340, r4 = 4.340,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 220
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.620, r2 = 2.620, r3 = 3.480, r4 = 5.480,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 221
 &rst  iat = 19,  2, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 2.330, r2 = 4.330, r3 = 5.090, r4 = 7.090,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 222
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 1.950, r2 = 3.950, r3 = 4.350, r4 = 6.350,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 223
 &rst  iat = 19, 20, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.210, r2 = 3.210, r3 = 3.860, r4 = 5.860,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 224
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 1.560, r2 = 3.560, r3 = 4.300, r4 = 6.300,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 225
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.640, r2 = 4.640, r3 = 5.910, r4 = 7.910,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 226
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.390, r2 = 3.390, r3 = 3.700, r4 = 5.700,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 227
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.290, r2 = 3.290, r3 = 3.600, r4 = 5.600,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 228
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 0.930, r2 = 2.930, r3 = 3.260, r4 = 5.260,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 229
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.100, r2 = 3.100, r3 = 3.740, r4 = 5.740,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 230
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
       r1 = 0.200, r2 = 2.200, r3 = 2.480, r4 = 4.480,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 231
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 0.390, r2 = 2.390, r3 = 2.670, r4 = 4.670,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 232
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.350, r2 = 4.350, r3 = 5.920, r4 = 7.920,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 233
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.710, r2 = 3.710, r3 = 4.050, r4 = 6.050,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 234
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.340, r2 = 4.340, r3 = 5.090, r4 = 7.090,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 235
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.430, r2 = 4.430, r3 = 5.200, r4 = 7.200,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 236
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.890, r2 = 2.890, r3 = 3.100, r4 = 5.100,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 237
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.440, r2 = 3.440, r3 = 3.640, r4 = 5.640,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 238
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.160, r2 = 3.160, r3 = 3.500, r4 = 5.500,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 239
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.050, r2 = 4.050, r3 = 4.830, r4 = 6.830,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 240
 &rst  iat = 18, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.340, r2 = 4.340, r3 = 5.280, r4 = 7.280,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 241
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.000, r2 = 3.000, r3 = 3.180, r4 = 5.180,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 242
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.500, r2 = 3.500, r3 = 3.990, r4 = 5.990,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 243
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 2.160, r2 = 4.160, r3 = 5.020, r4 = 7.020,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 244
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.440, r2 = 2.440, r3 = 3.890, r4 = 5.890,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 245
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 1.980, r2 = 3.980, r3 = 4.920, r4 = 6.920,
       rk2 =30.000, rk3 =30.000, &end
# distance constraint number 246
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.720, r2 = 2.720, r3 = 2.920, r4 = 4.920,
       rk2 =30.000, rk3 =30.000, &end

# G-C base pairs: 1-20,18-3,17-4,15-6,7-14,12-9,10-11:

 &rst  iat =  1,  20, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  1,  20, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  1,  20, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, /

 &rst  iat =  18,  3, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  18,  3, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  18,  3, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, /

 &rst  iat =  17,  4, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  17,  4, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  17,  4, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, /

 &rst  iat =  6,  15, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  6,  15, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  6,  15, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, /

 &rst  iat =  7,  14, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  7,  14, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  7,  14, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, /

 &rst  iat =  12,  9, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  12,  9, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  12,  9, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, /

 &rst  iat =  10,  11, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  10,  11, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  10,  11, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, /

# A-T base pairs: 19-2,8-13: (5-16 rk=5.0)

 &rst  iat =  19,  2, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat =  19,  2, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, /

 &rst  iat = 8,  13, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, /
 &rst  iat = 8,  13, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, /

#H2O rst

# distance constraint number   1
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H1',atnam(2)='H3',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   2
 &rst  iat =  18,  2, iresid = 1, atnam(1)='H1',atnam(2)='H3',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   3
 &rst  iat =  12,  13, iresid = 1, atnam(1)='H1',atnam(2)='H3',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   4
 &rst  iat =  7,  13, iresid = 1, atnam(1)='H1',atnam(2)='H3',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   5
 &rst  iat =  17,  18, iresid = 1, atnam(1)='H1',atnam(2)='H1',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   6
 &rst  iat =  19,  2, iresid = 1, atnam(1)='H2',atnam(2)='H3',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   7
 &rst  iat =  8,  13, iresid = 1, atnam(1)='H2',atnam(2)='H3',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   8
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H2',atnam(2)='H1',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   9
 &rst  iat =  5,  17, iresid = 1, atnam(1)='H2',atnam(2)='H1',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   10
 &rst  iat =  8,  12, iresid = 1, atnam(1)='H2',atnam(2)='H1',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   11
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H2',atnam(2)='H1',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   12
 &rst  iat =  19,  18, iresid = 1, atnam(1)='H2',atnam(2)='H1',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   13
 &rst  iat =  1,  20, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   14
 &rst  iat =  1,  20, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   15
 &rst  iat =  12,  9, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   16
 &rst  iat =  12,  9, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   17
 &rst  iat =  6,  15, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   18
 &rst  iat =  6,  15, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   19
 &rst  iat =  7,  14, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   20
 &rst  iat =  7,  14, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   21
 &rst  iat =  18,  3, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   22
 &rst  iat =  18,  3, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   23
 &rst  iat =  17,  4, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   24
 &rst  iat =  17,  4, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   25
 &rst  iat =  5,  15, iresid = 1, atnam(1)='H2',atnam(2)='H41',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   26
 &rst  iat =  5,  15, iresid = 1, atnam(1)='H2',atnam(2)='H42',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
# distance constraint number   27
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H2',atnam(2)='H41',
       r1 = 1.0, r2 = 2.0, r3 = 5.0, r4 = 6.0,
       rk2 =30.000, rk3 =30.000, /
 &align
   ndip=46, dcut=1.0, freezemol=True,
   s11=-5.336, s22=-0.075, s12=17.232, s13=8.403, s23=34.885,
   id(1)=42,   jd(1)=43,  dobsl(1)= 4.3, dobsu(1)= 4.3, gigj(1)= 7.84665, dij(1)= 1.09, dwt(1)=1.00000,
   id(2)=134,   jd(2)=135,  dobsl(2)= 5.2, dobsu(2)= 5.2, gigj(2)= 7.84665, dij(2)= 1.09, dwt(2)=1.00000,
   id(3)=166,   jd(3)=167,  dobsl(3)= 4.1, dobsu(3)= 4.1, gigj(3)= 7.84665, dij(3)= 1.09, dwt(3)=1.00000,
   id(4)=199,   jd(4)=200,  dobsl(4)= 6.3, dobsu(4)= 6.3, gigj(4)= 7.84665, dij(4)= 1.09, dwt(4)=1.00000,
   id(5)=264,   jd(5)=265,  dobsl(5)= 1.9, dobsu(5)= 1.9, gigj(5)= 7.84665, dij(5)= 1.09, dwt(5)=1.00000,
   id(6)=294,   jd(6)=295,  dobsl(6)= 5.8, dobsu(6)= 5.8, gigj(6)= 7.84665, dij(6)= 1.09, dwt(6)=1.00000,
   id(7)=326,   jd(7)=327,  dobsl(7)= -2.2, dobsu(7)= -2.2, gigj(7)= 7.84665, dij(7)= 1.09, dwt(7)=1.00000,
   id(8)=356,   jd(8)=357,  dobsl(8)= 9.8, dobsu(8)= 9.8, gigj(8)= 7.84665, dij(8)= 1.09, dwt(8)=1.00000,
   id(9)=389,   jd(9)=390,  dobsl(9)= 0.3, dobsu(9)= 0.3, gigj(9)= 7.84665, dij(9)= 1.09, dwt(9)=1.00000,
   id(10)=481,   jd(10)=482,  dobsl(10)= 0.6, dobsu(10)= 0.6, gigj(10)= 7.84665, dij(10)= 1.09, dwt(10)=1.00000,
   id(11)=513,   jd(11)=514,  dobsl(11)= 9.0, dobsu(11)= 9.0, gigj(11)= 7.84665, dij(11)= 1.09, dwt(11)=1.00000,
   id(12)=546,   jd(12)=547,  dobsl(12)= 2.5, dobsu(12)= 2.5, gigj(12)= 7.84665, dij(12)= 1.09, dwt(12)=1.00000,
   id(13)=88,   jd(13)=89,  dobsl(13)= -0.6, dobsu(13)= -0.6, gigj(13)= 7.84665, dij(13)= 1.09, dwt(13)=1.00000,
   id(14)=118,   jd(14)=119,  dobsl(14)= 3.4, dobsu(14)= 11.1, gigj(14)= 7.84665, dij(14)= 1.09, dwt(14)=1.00000,
   id(15)=311,   jd(15)=312,  dobsl(15)= 2.0, dobsu(15)= 2.0, gigj(15)= 7.84665, dij(15)= 1.09, dwt(15)=1.00000,
   id(16)=340,   jd(16)=341,  dobsl(16)= -2.8, dobsu(16)= -2.8, gigj(16)= 7.84665, dij(16)= 1.09, dwt(16)=1.00000,
   id(17)=373,   jd(17)=374,  dobsl(17)= 0.5, dobsu(17)= 0.5, gigj(17)= 7.84665, dij(17)= 1.09, dwt(17)=1.00000,
   id(18)=465,   jd(18)=466,  dobsl(18)= 7.5, dobsu(18)= 7.5, gigj(18)= 7.84665, dij(18)= 1.09, dwt(18)=1.00000,
   id(19)=497,   jd(19)=498,  dobsl(19)= 14.1, dobsu(19)= 14.1, gigj(19)= 7.84665, dij(19)= 1.09, dwt(19)=1.00000,
   id(20)=563,   jd(20)=564,  dobsl(20)= 7.5, dobsu(20)= 7.5, gigj(20)= 7.84665, dij(20)= 1.09, dwt(20)=1.00000,
   id(21)=595,   jd(21)=596,  dobsl(21)= 4.6, dobsu(21)= 4.6, gigj(21)= 7.84665, dij(21)= 1.09, dwt(21)=1.00000,
   id(22)=625,   jd(22)=626,  dobsl(22)= -1.7, dobsu(22)= -1.7, gigj(22)= 7.84665, dij(22)= 1.09, dwt(22)=1.00000,
   id(23)=45,    jd(23)=46,  dobsl(23)= 6.4, dobsu(23)= 6.4, gigj(23)= 7.84665, dij(23)= 1.09, dwt(23)=1.00000,
   id(24)=137,   jd(24)=138,  dobsl(24)= 10.9, dobsu(24)= 10.9, gigj(24)= 7.84665, dij(24)= 1.09, dwt(24)=1.00000,
   id(25)=169,   jd(25)=170,  dobsl(25)= 12.3, dobsu(25)= 12.3, gigj(25)= 7.84665, dij(25)= 1.09, dwt(25)=1.00000,
   id(26)=202,   jd(26)=203,  dobsl(26)= 12.0, dobsu(26)= 12.0, gigj(26)= 7.84665, dij(26)= 1.09, dwt(26)=1.00000,
   id(27)=235,   jd(27)=236,  dobsl(27)= 3.0, dobsu(27)= 3.0, gigj(27)= 7.84665, dij(27)= 1.09, dwt(27)=1.00000,
   id(28)=267,   jd(28)=268,  dobsl(28)= -2.7, dobsu(28)= -2.7, gigj(28)= 7.84665, dij(28)= 1.09, dwt(28)=1.00000,
   id(29)=297,   jd(29)=298,  dobsl(29)= 0.6, dobsu(29)= 0.6, gigj(29)= 7.84665, dij(29)= 1.09, dwt(29)=1.00000,
   id(30)=329,   jd(30)=330,  dobsl(30)= 1.9, dobsu(30)= 1.9, gigj(30)= 7.84665, dij(30)= 1.09, dwt(30)=1.00000,
   id(31)=359,   jd(31)=360,  dobsl(31)= 8.8, dobsu(31)= 8.8, gigj(31)= 7.84665, dij(31)= 1.09, dwt(31)=1.00000,
   id(32)=392,   jd(32)=393,  dobsl(32)= 1.7, dobsu(32)= 1.7, gigj(32)= 7.84665, dij(32)= 1.09, dwt(32)=1.00000,
   id(33)=454,   jd(33)=455,  dobsl(33)= 10.6, dobsu(33)= 10.6, gigj(33)= 7.84665, dij(33)= 1.09, dwt(33)=1.00000,
   id(34)=484,   jd(34)=485,  dobsl(34)= 12.4, dobsu(34)= 12.4, gigj(34)= 7.84665, dij(34)= 1.09, dwt(34)=1.00000,
   id(35)=516,   jd(35)=517,  dobsl(35)= 7.8, dobsu(35)= 7.8, gigj(35)= 7.84665, dij(35)= 1.09, dwt(35)=1.00000,
   id(36)=549,   jd(36)=550,  dobsl(36)= 3.6, dobsu(36)= 3.6, gigj(36)= 7.84665, dij(36)= 1.09, dwt(36)=1.00000,
   id(37)=582,   jd(37)=583,   dobsl(37)= 3.2, dobsu(37)= 3.2, gigj(37)= 7.84665, dij(37)= 1.09, dwt(37)=1.00000,
   id(38)=614,   jd(38)=615,  dobsl(38)= 6.5, dobsu(38)= 6.5, gigj(38)= 7.84665, dij(38)= 1.09, dwt(38)=1.00000,
   id(39)=146,   jd(39)=147,  dobsl(39)= 6.2, dobsu(39)= 6.2, gigj(39)= 7.84665, dij(39)= 1.09, dwt(39)=1.00000,
   id(40)=244,   jd(40)=245,  dobsl(40)= 10.9, dobsu(40)= 10.9, gigj(40)= 7.84665, dij(40)= 1.09, dwt(40)=1.00000,
   id(41)=591,   jd(41)=592,  dobsl(41)= 5.2, dobsu(41)= 5.2, gigj(41)= 7.84665, dij(41)= 1.09, dwt(41)=1.00000,
   id(42)=109,   jd(42)=110,  dobsl(42)= 8.4, dobsu(42)= 8.4, gigj(42)= 7.84665, dij(42)= 1.09, dwt(42)=1.00000,
   id(43)=269,   jd(43)=270,  dobsl(43)= 6.9, dobsu(43)= 6.9, gigj(43)= 7.84665, dij(43)= 1.09, dwt(43)=1.00000,
   id(44)=331,   jd(44)=332,  dobsl(44)= -0.1, dobsu(44)= -0.1, gigj(44)= 7.84665, dij(44)= 1.09, dwt(44)=1.00000,
   id(45)=456,   jd(45)=457,  dobsl(45)= 4.8, dobsu(45)= 4.8, gigj(45)= 7.84665, dij(45)= 1.09, dwt(45)=1.00000,
   id(46)=616,   jd(46)=617,  dobsl(46)= 4.3, dobsu(46)= 4.3, gigj(46)= 7.84665, dij(46)= 1.09, dwt(46)=1.00000,

   / 


  Entry H atom name         Submitted Coord H atom name
    1    H5'   DG   1           H5'        G   1  18.231  45.794  12.857
    2   H5''   DG   1          H5''        G   1  19.593  44.843  12.268
    3    H4'   DG   1           H4'        G   1  19.567  44.738  14.636
    4    H3'   DG   1           H3'        G   1  19.240  42.233  13.128
    5    H2'   DG   1          H2''        G   1  17.473  41.478  14.676
    6   H2''   DG   1          H2'         G   1  18.897  41.388  15.821
    7    H1'   DG   1           H1'        G   1  18.358  43.416  16.695
    8    H8    DG   1           H8         G   1  15.019  43.445  14.770
    9    H1    DG   1           H1         G   1  14.699  40.884  20.686
   10    H21   DG   1           H21        G   1  16.710  40.715  21.512
   11    H22   DG   1           H22        G   1  18.114  41.380  20.678
   12   HO5'   DG   1          H5T         G   1  16.812  44.160  12.224
   13    H5'   DT   2           H5'        T   2  21.195  41.506  17.146
   14   H5''   DT   2          H5''        T   2  22.664  40.559  16.887
   15    H4'   DT   2           H4'        T   2  21.615  39.509  18.628
   16    H3'   DT   2           H3'        T   2  21.304  38.043  16.088
   17    H2'   DT   2           H2'        T   2  19.288  37.180  16.591
   18   H2''   DT   2          H2''        T   2  19.953  36.484  18.091
   19    H1'   DT   2           H1'        T   2  19.279  38.180  19.425
   20    H3    DT   2           H3         T   2  14.859  37.824  19.702
   21    H71   DT   2           H71        T   2  14.637  37.984  14.960
   22    H72   DT   2           H72        T   2  16.018  38.980  14.491
   23    H73   DT   2           H73        T   2  14.554  39.711  15.223
   24    H6    DT   2           H6         T   2  17.833  38.992  16.063
   25    H5'   DC   3           H5'        C   3  22.266  35.721  20.037
   26   H5''   DC   3          H5''        C   3  23.221  34.269  19.741
   27    H4'   DC   3           H4'        C   3  21.461  33.944  21.419
   28    H3'   DC   3           H3'        C   3  21.749  32.153  19.155
   29    H2'   DC   3           H2'        C   3  19.637  32.320  18.405
   30   H2''   DC   3          H2''        C   3  19.185  31.388  19.841
   31    H1'   DC   3           H1'        C   3  18.516  33.252  21.067
   32    H41   DC   3           H41        C   3  13.947  35.312  17.162
   33    H42   DC   3           H42        C   3  15.076  35.370  15.809
   34    H5    DC   3           H5         C   3  17.462  35.264  16.102
   35    H6    DC   3           H6         C   3  19.197  34.415  17.602
   36    H5'   DC   4           H5'        C   4  19.780  30.724  23.301
   37   H5''   DC   4          H5''        C   4  20.462  29.146  23.685
   38    H4'   DC   4           H4'        C   4  18.260  29.382  24.609
   39    H3'   DC   4           H3'        C   4  18.912  27.125  23.177
   40    H2'   DC   4           H2'        C   4  17.768  27.734  21.233
   41   H2''   DC   4          H2''        C   4  16.429  26.889  22.057
   42    H1'   DC   4           H1'        C   4  15.526  28.914  22.898
   43    H41   DC   4           H41        C   4  13.824  31.695  17.498
   44    H42   DC   4           H42        C   4  15.480  31.724  16.904
   45    H5    DC   4           H5         C   4  17.248  30.991  18.164
   46    H6    DC   4           H6         C   4  17.916  29.763  20.333
   47    H8A  A3A   5           H8       ADA   5  10.920  26.235  21.910
   48    H2A  A3A   5           H2       ADA   5  13.453  28.661  16.548
   49   HN61  A3A   5          H62       ADA   5   8.500  28.368  18.098
   50   HN62  A3A   5          H61       ADA   5   9.140  29.025  16.588
   51    H5'  A3A   5           H5'      ADA   5  14.489  26.723  24.888
   52   H5''  A3A   5          H5''      ADA   5  14.074  25.048  25.273
   53    H4'  A3A   5           H4'      ADA   5  12.362  25.962  23.882
   54    H3'  A3A   5           H3'      ADA   5  13.729  23.656  23.008
   55    H2'  A3A   5           H2'      ADA   5  14.813  24.650  21.207
   56   H2''  A3A   5          H2''      ADA   5  13.257  24.377  20.398
   57    H1'  A3A   5           H1'      ADA   5  14.419  26.835  20.622
   58    H5'   DG   6           H5'        G   6   9.213  24.805  21.614
   59   H5''   DG   6          H5''        G   6   8.477  23.287  22.094
   60    H4'   DG   6           H4'        G   6   7.009  24.336  20.561
   61    H3'   DG   6           H3'        G   6   7.913  21.755  20.080
   62    H2'   DG   6           H2'        G   6   9.490  22.297  18.441
   63   H2''   DG   6          H2''        G   6   8.083  22.144  17.350
   64    H1'   DG   6           H1'        G   6   7.673  24.419  17.289
   65    H8    DG   6           H8         G   6  11.220  23.829  18.697
   66    H1    DG   6           H1         G   6  11.023  27.310  13.280
   67    H21   DG   6           H21        G   6   8.958  27.558  12.639
   68    H22   DG   6           H22        G   6   7.646  26.810  13.536
   69    H5'   DG   7           H5'        G   7   5.106  23.526  16.789
   70   H5''   DG   7          H5''        G   7   3.784  22.384  16.516
   71    H4'   DG   7           H4'        G   7   4.325  23.383  14.434
   72    H3'   DG   7           H3'        G   7   4.396  20.605  14.696
   73    H2'   DG   7           H2'        G   7   6.810  20.556  14.563
   74   H2''   DG   7          H2''        G   7   6.400  20.362  12.868
   75    H1'   DG   7           H1'        G   7   6.522  22.718  12.549
   76    H8    DG   7           H8         G   7   8.929  21.205  15.155
   77    H1    DG   7           H1         G   7  11.579  25.085  10.740
   78    H21   DG   7           H21        G   7   9.954  25.817   9.412
   79    H22   DG   7           H22        G   7   8.251  25.498   9.831
   80    H5'   DA   8           H5'        A   8   3.225  22.966  10.837
   81   H5''   DA   8          H5''        A   8   1.909  22.104  10.033
   82    H4'   DA   8           H4'        A   8   3.076  23.490   8.388
   83    H3'   DA   8           H3'        A   8   2.787  20.670   7.997
   84    H2'   DA   8           H2'        A   8   4.931  20.186   8.374
   85   H2''   DA   8          H2''        A   8   5.110  20.695   6.667
   86    H1'   DA   8           H1'        A   8   6.103  22.779   7.258
   87    H8    DA   8           H8         A   8   5.953  20.468  10.432
   88    H61   DA   8           H61        A   8  12.136  21.428  10.481
   89    H62   DA   8           H62        A   8  10.876  20.503  11.278
   90    H2    DA   8           H2         A   8  10.488  23.591   7.127
   91    H5'   DC   9           H5'        C   9   4.701  22.784   4.744
   92   H5''   DC   9          H5''        C   9   4.373  22.343   3.070
   93    H4'   DC   9           H4'        C   9   6.753  22.501   3.638
   94    H3'   DC   9           H3'        C   9   5.697  20.053   2.369
   95    H2'   DC   9           H2'        C   9   6.813  18.758   3.914
   96   H2''   DC   9          H2''        C   9   8.269  19.327   2.956
   97    H1'   DC   9           H1'        C   9   8.841  20.975   4.388
   98    H41   DC   9           H41        C   9  10.449  17.770   9.434
   99    H42   DC   9           H42        C   9   8.805  17.211   9.789
  100    H5    DC   9           H5         C   9   6.970  17.722   8.311
  101    H6    DC   9           H6         C   9   6.360  18.906   6.134
  102    H5'   DG  10           H5'        G  10  10.278  20.616   1.842
  103   H5''   DG  10          H5''        G  10  10.623  20.555   0.114
  104    H4'   DG  10           H4'        G  10  12.280  19.241   0.909
  105    H3'   DG  10           H3'        G  10  10.134  17.705  -0.210
  106   HO3'   DG  10          H3T         G  10  11.876  16.550  -1.127
  107    H2'   DG  10           H2'        G  10  10.001  16.119   1.586
  108   H2''   DG  10          H2''        G  10  11.641  15.589   1.068
  109    H1'   DG  10           H1'        G  10  12.714  16.846   2.706
  110    H8    DG  10           H8         G  10   8.967  16.446   3.679
  111    H1    DG  10           H1         G  10  13.416  14.678   7.926
  112    H21   DG  10           H21        G  10  15.391  15.020   6.982
  113    H22   DG  10           H22        G  10  15.566  16.184   5.672
  114    H5'   DC  11           H5'        C  11  20.115  10.875  12.217
  115   H5''   DC  11          H5''        C  11  20.671  12.363  12.983
  116    H4'   DC  11           H4'        C  11  20.642  12.457  10.535
  117    H3'   DC  11           H3'        C  11  19.304  14.273  12.278
  118    H2'   DC  11           H2'        C  11  17.467  14.731  11.125
  119   H2''   DC  11          H2''        C  11  18.414  15.099   9.606
  120    H1'   DC  11           H1'        C  11  17.939  13.072   8.743
  121    H41   DC  11           H41        C  11  11.876  13.767   9.675
  122    H42   DC  11           H42        C  11  12.011  13.417  11.405
  123    H5    DC  11           H5         C  11  14.151  12.898  12.446
  124    H6    DC  11           H6         C  11  16.565  12.525  11.917
  125   HO5'   DC  11          H5T         C  11  18.549  11.025  13.563
  126    H5'   DG  12           H5'        G  12  20.157  15.828   8.057
  127   H5''   DG  12          H5''        G  12  21.604  16.831   8.249
  128    H4'   DG  12           H4'        G  12  20.288  17.685   6.372
  129    H3'   DG  12           H3'        G  12  21.153  19.157   8.526
  130    H2'   DG  12           H2'        G  12  19.105  19.603   9.508
  131   H2''   DG  12          H2''        G  12  18.941  20.869   8.231
  132    H1'   DG  12           H1'        G  12  17.626  19.456   6.849
  133    H8    DG  12           H8         G  12  17.639  17.804  10.426
  134    H1    DG  12           H1         G  12  11.881  19.067   7.813
  135    H21   DG  12           H21        G  12  12.209  19.916   5.807
  136    H22   DG  12           H22        G  12  13.860  20.065   5.166
  137    H5'   DT  13           H5'        T  13  19.648  21.619   4.678
  138   H5''   DT  13          H5''        T  13  20.492  23.161   4.537
  139    H4'   DT  13           H4'        T  13  18.189  23.325   3.822
  140    H3'   DT  13           H3'        T  13  19.164  25.013   5.980
  141    H2'   DT  13           H2'        T  13  17.323  24.833   7.245
  142   H2''   DT  13          H2''        T  13  16.377  25.577   5.926
  143    H1'   DT  13           H1'        T  13  15.596  23.585   5.103
  144    H3    DT  13           H3         T  13  12.762  22.359   8.489
  145    H71   DT  13           H71        T  13  16.388  22.688  11.473
  146    H72   DT  13           H72        T  13  16.821  21.060  10.945
  147    H73   DT  13           H73        T  13  17.816  22.475  10.479
  148    H6    DT  13           H6         T  13  17.556  22.799   8.114
  149    H5'   DC  14           H5'        C  14  15.872  26.540   3.264
  150   H5''   DC  14          H5''        C  14  15.933  28.264   2.896
  151    H4'   DC  14           H4'        C  14  13.655  27.460   3.307
  152    H3'   DC  14           H3'        C  14  14.827  29.641   4.882
  153    H2'   DC  14           H2'        C  14  13.962  29.103   6.820
  154   H2''   DC  14          H2''        C  14  12.294  29.112   6.188
  155    H1'   DC  14           H1'        C  14  12.178  26.859   5.887
  156    H41   DC  14           H41        C  14  13.962  24.693  11.544
  157    H42   DC  14           H42        C  14  15.652  25.158  11.226
  158    H5    DC  14           H5         C  14  16.346  26.144   9.180
  159    H6    DC  14           H6         C  14  15.490  27.147   7.055
  160    H5'   DC  15           H5'        C  15  10.339  29.573   4.776
  161   H5''   DC  15          H5''        C  15   9.611  31.155   4.469
  162    H4'   DC  15           H4'        C  15   8.517  30.245   6.415
  163    H3'   DC  15           H3'        C  15  10.076  32.639   6.632
  164    H2'   DC  15           H2'        C  15  10.874  31.799   8.937
  165   H2''   DC  15          H2''        C  15   9.151  31.861   9.332
  166    H1'   DC  15           H1'        C  15   8.833  29.618   8.985
  167    H41   DC  15           H41        C  15  13.309  27.349  12.939
  168    H42   DC  15           H42        C  15  14.561  27.788  11.765
  169    H5    DC  15           H5         C  15  14.199  29.048   9.860
  170    H6    DC  15           H6         C  15  12.492  30.049   8.440
  171    H5'   DT  16           H5'        T  16   6.496  31.660   8.813
  172   H5''   DT  16          H5''        T  16   5.353  32.908   9.261
  173    H4'   DT  16           H4'        T  16   5.590  31.055  10.791
  174    H3'   DT  16           H3'        T  16   5.519  33.750  11.600
  175    H2'   DT  16           H2'        T  16   7.768  33.507  12.516
  176   H2''   DT  16          H2''        T  16   6.813  32.936  13.973
  177    H1'   DT  16           H1'        T  16   6.857  30.626  13.057
  178    H3    DT  16           H3         T  16  10.934  29.786  15.379
  179    H71   DT  16           H71        T  16  12.879  33.117  12.447
  180    H72   DT  16           H72        T  16  11.768  33.041  11.064
  181    H73   DT  16           H73        T  16  12.911  31.714  11.387
  182    H6    DT  16           H6         T  16   9.533  32.448  11.605
  183    H5'   DG  17           H5'        G  17   4.256  30.486  15.513
  184   H5''   DG  17          H5''        G  17   2.860  31.430  16.006
  185    H4'   DG  17           H4'        G  17   3.772  30.394  17.981
  186    H3'   DG  17           H3'        G  17   3.361  33.158  17.897
  187    H2'   DG  17           H2'        G  17   5.643  33.676  17.764
  188   H2''   DG  17          H2''        G  17   5.561  33.568  19.529
  189    H1'   DG  17           H1'        G  17   6.358  31.347  19.610
  190    H8    DG  17           H8         G  17   7.097  33.084  16.336
  191    H1    DG  17           H1         G  17  12.429  31.076  19.271
  192    H21   DG  17           H21        G  17  11.927  30.144  21.146
  193    H22   DG  17           H22        G  17  10.245  29.987  21.667
  194    H5'   DG  18           H5'        G  18   5.069  31.978  21.941
  195   H5''   DG  18          H5''        G  18   4.260  32.752  23.294
  196    H4'   DG  18           H4'        G  18   6.528  32.798  23.673
  197    H3'   DG  18           H3'        G  18   5.280  35.329  23.534
  198    H2'   DG  18           H2'        G  18   6.494  35.874  21.552
  199   H2''   DG  18          H2''        G  18   7.612  36.495  22.783
  200    H1'   DG  18           H1'        G  18   8.842  34.291  22.808
  201    H8    DG  18           H8         G  18   7.253  35.329  19.481
  202    H1    DG  18           H1         G  18  13.642  34.486  19.310
  203    H21   DG  18           H21        G  18  14.294  33.475  21.116
  204    H22   DG  18           H22        G  18  13.169  33.017  22.381
  205    H5'   DA  19           H5'        A  19   8.422  34.235  27.022
  206   H5''   DA  19          H5''        A  19   8.435  35.391  28.347
  207    H4'   DA  19           H4'        A  19  10.661  34.353  27.884
  208    H3'   DA  19           H3'        A  19  10.124  37.121  28.191
  209    H2'   DA  19           H2'        A  19  10.970  37.913  26.287
  210   H2''   DA  19          H2''        A  19  12.595  37.463  26.856
  211    H1'   DA  19           H1'        A  19  12.693  35.549  25.638
  212    H8    DA  19           H8         A  19   9.379  37.189  24.473
  213    H61   DA  19           H61        A  19  12.679  38.093  19.198
  214    H62   DA  19           H62        A  19  11.040  38.218  19.806
  215    H2    DA  19           H2         A  19  15.304  36.426  22.163
  216    H5'   DC  20           H5'        C  20  14.815  36.722  28.407
  217   H5''   DC  20          H5''        C  20  15.404  37.803  29.681
  218    H4'   DC  20           H4'        C  20  16.644  38.233  27.703
  219    H3'   DC  20           H3'        C  20  14.985  40.407  28.770
  220   HO3'   DC  20          H3T         C  20  16.896  41.586  28.049
  221    H2'   DC  20           H2'        C  20  14.119  40.986  26.638
  222   H2''   DC  20          H2''        C  20  15.701  41.500  26.187
  223    H1'   DC  20           H1'        C  20  16.334  39.430  25.138
  224    H41   DC  20           H41        C  20  12.198  41.219  20.879
  225    H42   DC  20           H42        C  20  10.857  41.376  22.024
  226    H5    DC  20           H5         C  20  11.130  40.482  24.376
  227    H6    DC  20           H6         C  20  12.738  39.494  25.905