*HEADER    DNA                                     28-SEP-01   1K2K              
*TITLE     NMR MINIMIZED AVERAGE STRUCTURE OF D(CGTACG)2                         
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*CP*GP*TP*AP*CP*G)-3';                                
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: FROM SOLID-PHASE DNA SYNTHESIZER                      
*KEYWDS    SELF-COMPLEMENTARY DNA                                                
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    S.L.LAM, L.N.IP                                                       
*REVDAT   1   10-APR-02 1K2K    0                                                
# d(CGTACG)2 at 288 K
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.047, r2 = 3.347, r3 = 3.543, r4 = 5.543,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.010, r2 = 3.510, r3 = 5.390, r4 = 7.390,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number   3
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.017, r2 = 3.017, r3 = 3.123, r4 = 5.123,
       rk2 =8.000, rk3 =8.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.051, r2 = 3.151, r3 = 3.339, r4 = 5.339,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   5
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.080, r2 = 4.080, r3 = 4.180, r4 = 6.180,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.090, r2 = 2.390, r3 = 2.530, r4 = 4.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.082, r2 = 2.582, r3 = 2.745, r4 = 4.745,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.515, r3 = 2.668, r4 = 4.668,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   9
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 3.009, r3 = 3.121, r4 = 5.121,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  10
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.037, r2 = 4.137, r3 = 5.029, r4 = 7.029,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  11
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.067, r2 = 3.467, r3 = 3.620, r4 = 5.620,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.044, r2 = 2.744, r3 = 2.899, r4 = 4.899,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  13
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.018, r2 = 4.218, r3 = 4.802, r4 = 6.802,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  14
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.001, r2 = 2.701, r3 = 2.916, r4 = 4.916,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  15
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.080, r2 = 2.380, r3 = 2.530, r4 = 4.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  16
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.088, r2 = 2.288, r3 = 2.446, r4 = 4.446,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.067, r2 = 4.167, r3 = 4.736, r4 = 6.736,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  18
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.029, r2 = 2.329, r3 = 2.441, r4 = 4.441,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  19
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.043, r2 = 3.143, r3 = 3.477, r4 = 5.477,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  20
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.052, r2 = 2.652, r3 = 2.795, r4 = 4.795,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.033, r2 = 2.933, r3 = 3.254, r4 = 5.254,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.091, r2 = 2.791, r3 = 2.942, r4 = 4.942,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.081, r2 = 3.481, r3 = 3.649, r4 = 5.649,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  24
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.095, r2 = 3.095, r3 = 3.295, r4 = 5.295,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  25
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.063, r2 = 2.663, r3 = 2.827, r4 = 4.827,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.058, r2 = 3.358, r3 = 3.642, r4 = 5.642,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  27
# &rst  iat = -1 ,  40,
#       igr1 =  79,  80,  81,
#       r1 = 0.041, r2 = 4.641, r3 = 5.235, r4 = 7.235,
#       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  28
# &rst  iat = -1 ,  43,
#       igr1 =  79,  80,  81,
#       r1 = 0.096, r2 = 3.896, r3 = 4.558, r4 = 6.558,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
# &rst  iat = -1 ,  59,
#       igr1 =  79,  80,  81,
#       r1 = 0.033, r2 = 3.733, r3 = 4.647, r4 = 6.647,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
# &rst  iat = -1 ,  60,
#       igr1 =  79,  80,  81,
#       r1 = 0.015, r2 = 3.515, r3 = 4.199, r4 = 6.199,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.037, r2 = 3.337, r3 = 3.479, r4 = 5.479,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  32
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.087, r2 = 2.087, r3 = 2.266, r4 = 4.266,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.053, r2 = 4.253, r3 = 4.697, r4 = 6.697,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  34
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.068, r2 = 2.368, r3 = 2.522, r4 = 4.522,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  35
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.077, r2 = 3.577, r3 = 3.869, r4 = 5.869,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  36
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.036, r2 = 2.936, r3 = 3.171, r4 = 5.171,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.076, r2 = 3.776, r3 = 4.480, r4 = 6.480,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  38
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.081, r2 = 3.781, r3 = 7.699, r4 = 9.699,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  39
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.019, r2 = 3.019, r3 = 3.244, r4 = 5.244,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  40
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.027, r2 = 3.727, r3 = 3.827, r4 = 5.827,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  41
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.022, r2 = 2.722, r3 = 2.868, r4 = 4.868,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.017, r2 = 4.017, r3 = 4.186, r4 = 6.186,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.078, r2 = 4.278, r3 = 4.512, r4 = 6.512,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  44
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.066, r2 = 2.666, r3 = 3.011, r4 = 5.011,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.081, r2 = 2.181, r3 = 2.332, r4 = 4.332,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.014, r2 = 2.314, r3 = 2.463, r4 = 4.463,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  47
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.068, r2 = 3.768, r3 = 5.042, r4 = 7.042,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  48
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.017, r2 = 2.317, r3 = 2.427, r4 = 4.427,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  49
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.087, r2 = 3.187, r3 = 3.490, r4 = 5.490,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  50
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.037, r2 = 2.737, r3 = 2.937, r4 = 4.937,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  51
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.024, r2 = 2.824, r3 = 5.771, r4 = 7.771,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.025, r2 = 3.625, r3 = 3.825, r4 = 5.825,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  53
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.039, r2 = 3.839, r3 = 4.456, r4 = 6.456,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  54
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.058, r2 = 2.658, r3 = 2.922, r4 = 4.922,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.091, r2 = 2.691, r3 = 2.842, r4 = 4.842,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  56
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.095, r2 = 3.395, r3 = 3.495, r4 = 5.495,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  57
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 0.023, r2 = 3.623, r3 = 3.867, r4 = 5.867,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  58
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.075, r2 = 3.975, r3 = 4.135, r4 = 6.135,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  59
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.012, r2 = 3.812, r3 = 4.248, r4 = 6.248,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  60
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.021, r2 = 2.621, r3 = 2.779, r4 = 4.779,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  61
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.025, r2 = 3.525, r3 = 3.795, r4 = 5.795,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.035, r2 = 2.335, r3 = 2.478, r4 = 4.478,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  63
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.093, r2 = 2.793, r3 = 3.820, r4 = 5.820,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  64
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.036, r2 = 3.136, r3 = 3.911, r4 = 5.911,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.050, r2 = 3.050, r3 = 3.307, r4 = 5.307,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  66
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.010, r2 = 4.010, r3 = 4.210, r4 = 6.210,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  67
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.040, r2 = 4.040, r3 = 4.320, r4 = 6.320,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.047, r2 = 4.047, r3 = 4.908, r4 = 6.908,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  69
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.087, r2 = 2.887, r3 = 3.010, r4 = 5.010,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.615, r3 = 3.968, r4 = 5.968,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.024, r2 = 3.824, r3 = 3.983, r4 = 5.983,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  72
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.073, r2 = 3.173, r3 = 3.697, r4 = 5.697,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  73
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.059, r2 = 2.559, r3 = 2.711, r4 = 4.711,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  74
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.098, r2 = 2.498, r3 = 2.675, r4 = 4.675,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.247, r3 = 2.426, r4 = 4.426,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  76
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.071, r2 = 3.571, r3 = 4.139, r4 = 6.139,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  77
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.063, r2 = 2.863, r3 = 3.104, r4 = 5.104,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.047, r2 = 3.347, r3 = 3.543, r4 = 5.543,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.008, r2 = 3.508, r3 = 5.396, r4 = 7.396,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  80
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.017, r2 = 3.017, r3 = 3.123, r4 = 5.123,
       rk2 =8.000, rk3 =8.000, &end
# distance constraint number  81
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.051, r2 = 3.151, r3 = 3.339, r4 = 5.339,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.080, r2 = 4.080, r3 = 4.180, r4 = 6.180,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  83
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.090, r2 = 2.390, r3 = 2.530, r4 = 4.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  84
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.078, r2 = 2.578, r3 = 2.745, r4 = 4.745,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  85
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.515, r3 = 2.665, r4 = 4.665,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  86
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 3.009, r3 = 3.121, r4 = 5.121,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  87
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.037, r2 = 4.137, r3 = 5.029, r4 = 7.029,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  88
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.067, r2 = 3.467, r3 = 3.620, r4 = 5.620,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  89
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.044, r2 = 2.744, r3 = 2.899, r4 = 4.899,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.018, r2 = 4.218, r3 = 4.802, r4 = 6.802,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  91
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.001, r2 = 2.701, r3 = 2.916, r4 = 4.916,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.080, r2 = 2.380, r3 = 2.530, r4 = 4.530,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  93
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.088, r2 = 2.288, r3 = 2.446, r4 = 4.446,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  94
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.067, r2 = 4.167, r3 = 4.736, r4 = 6.736,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  95
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.029, r2 = 2.329, r3 = 2.441, r4 = 4.441,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.043, r2 = 3.143, r3 = 3.477, r4 = 5.477,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  97
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.052, r2 = 2.652, r3 = 2.795, r4 = 4.795,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  98
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.033, r2 = 2.933, r3 = 3.254, r4 = 5.254,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  99
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.091, r2 = 2.791, r3 = 2.942, r4 = 4.942,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 100
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.081, r2 = 3.481, r3 = 3.649, r4 = 5.649,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.095, r2 = 3.095, r3 = 3.295, r4 = 5.295,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.063, r2 = 2.663, r3 = 2.827, r4 = 4.827,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.058, r2 = 3.358, r3 = 3.642, r4 = 5.642,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
# &rst  iat = -1 , 229,
#       igr1 = 268, 269, 270,
#       r1 = 0.041, r2 = 4.641, r3 = 5.235, r4 = 7.235,
#       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 105
# &rst  iat = -1 , 232,
#       igr1 = 268, 269, 270,
#       r1 = 0.096, r2 = 3.896, r3 = 4.558, r4 = 6.558,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
# &rst  iat = -1 , 248,
#       igr1 = 268, 269, 270,
#       r1 = 0.033, r2 = 3.733, r3 = 4.647, r4 = 6.647,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
# &rst  iat = -1 , 249,
#       igr1 = 268, 269, 270,
#       r1 = 0.015, r2 = 3.515, r3 = 4.199, r4 = 6.199,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.037, r2 = 3.337, r3 = 3.479, r4 = 5.479,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.087, r2 = 2.087, r3 = 2.266, r4 = 4.266,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.053, r2 = 4.253, r3 = 4.697, r4 = 6.697,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 111
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.068, r2 = 2.368, r3 = 2.522, r4 = 4.522,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.080, r2 = 3.580, r3 = 3.870, r4 = 5.870,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.036, r2 = 2.936, r3 = 3.171, r4 = 5.171,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 114
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.076, r2 = 3.776, r3 = 4.480, r4 = 6.480,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 115
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.081, r2 = 3.781, r3 = 7.699, r4 = 9.699,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 116
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.019, r2 = 3.019, r3 = 3.244, r4 = 5.244,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.027, r2 = 3.727, r3 = 3.827, r4 = 5.827,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 118
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.022, r2 = 2.722, r3 = 2.868, r4 = 4.868,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.017, r2 = 4.017, r3 = 4.186, r4 = 6.186,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 120
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.078, r2 = 4.278, r3 = 4.512, r4 = 6.512,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 121
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.066, r2 = 2.666, r3 = 3.011, r4 = 5.011,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.081, r2 = 2.181, r3 = 2.332, r4 = 4.332,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.014, r2 = 2.314, r3 = 2.463, r4 = 4.463,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.068, r2 = 3.768, r3 = 5.042, r4 = 7.042,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 125
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.017, r2 = 2.317, r3 = 2.427, r4 = 4.427,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 126
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.087, r2 = 3.187, r3 = 3.490, r4 = 5.490,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.037, r2 = 2.737, r3 = 2.937, r4 = 4.937,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.024, r2 = 2.824, r3 = 5.771, r4 = 7.771,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.025, r2 = 3.625, r3 = 3.825, r4 = 5.825,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 130
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.039, r2 = 3.839, r3 = 4.456, r4 = 6.456,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 131
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.058, r2 = 2.658, r3 = 2.922, r4 = 4.922,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 132
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.091, r2 = 2.691, r3 = 2.842, r4 = 4.842,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.095, r2 = 3.395, r3 = 3.495, r4 = 5.495,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 0.023, r2 = 3.623, r3 = 3.867, r4 = 5.867,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.075, r2 = 3.975, r3 = 4.135, r4 = 6.135,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 136
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.012, r2 = 3.812, r3 = 4.248, r4 = 6.248,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 137
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.021, r2 = 2.621, r3 = 2.779, r4 = 4.779,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.025, r2 = 3.525, r3 = 3.795, r4 = 5.795,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.035, r2 = 2.335, r3 = 2.478, r4 = 4.478,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.093, r2 = 2.793, r3 = 3.820, r4 = 5.820,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.033, r2 = 3.133, r3 = 3.910, r4 = 5.910,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 142
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.050, r2 = 3.050, r3 = 3.307, r4 = 5.307,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.010, r2 = 4.010, r3 = 4.210, r4 = 6.210,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.040, r2 = 4.040, r3 = 4.320, r4 = 6.320,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.047, r2 = 4.047, r3 = 4.908, r4 = 6.908,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 146
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.087, r2 = 2.887, r3 = 3.010, r4 = 5.010,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.615, r3 = 3.968, r4 = 5.968,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.024, r2 = 3.824, r3 = 3.983, r4 = 5.983,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.073, r2 = 3.173, r3 = 3.697, r4 = 5.697,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 150
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.059, r2 = 2.559, r3 = 2.711, r4 = 4.711,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 151
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.098, r2 = 2.498, r3 = 2.675, r4 = 4.675,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.247, r3 = 2.426, r4 = 4.426,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.071, r2 = 3.571, r3 = 4.139, r4 = 6.139,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 154
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.063, r2 = 2.863, r3 = 3.104, r4 = 5.104,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.745, r3 = 3.945, r4 = 5.945,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 156
# &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
#       r1 = 0.061, r2 = 4.061, r3 = 4.874, r4 = 6.874,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.090, r2 = 4.290, r3 = 4.690, r4 = 6.690,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 158
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.035, r2 = 4.135, r3 = 4.335, r4 = 6.335,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 159
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.060, r2 = 4.660, r3 = 4.990, r4 = 6.990,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 160
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.021, r2 = 4.121, r3 = 4.359, r4 = 6.359,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 161
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.048, r2 = 3.948, r3 = 4.057, r4 = 6.057,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
# &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
#       r1 = 0.038, r2 = 5.038, r3 = 6.688, r4 = 8.688,
#       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 163
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.096, r2 = 3.696, r3 = 3.899, r4 = 5.899,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 164
# &rst  iat = -1 ,  57,
#       igr1 =  79,  80,  81,
#       r1 = 0.073, r2 = 5.173, r3 = 5.837, r4 = 7.837,
#       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 165
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.038, r2 = 3.938, r3 = 4.542, r4 = 6.542,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 166
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.014, r2 = 4.214, r3 = 4.416, r4 = 6.416,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 167
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.071, r2 = 3.871, r3 = 4.569, r4 = 6.569,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.000, r2 = 3.700, r3 = 3.980, r4 = 5.980,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 169
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.098, r2 = 3.798, r3 = 3.997, r4 = 5.997,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.030, r2 = 4.630, r3 = 4.990, r4 = 6.990,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 171
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.745, r3 = 3.945, r4 = 5.945,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 172
# &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
#       r1 = 0.059, r2 = 4.059, r3 = 4.881, r4 = 6.881,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 173
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.090, r2 = 4.290, r3 = 4.690, r4 = 6.690,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 174
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.035, r2 = 4.135, r3 = 4.335, r4 = 6.335,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 175
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.060, r2 = 4.660, r3 = 4.990, r4 = 6.990,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 176
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.021, r2 = 4.121, r3 = 4.359, r4 = 6.359,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 177
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.048, r2 = 3.948, r3 = 4.057, r4 = 6.057,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
# &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
#       r1 = 0.038, r2 = 5.038, r3 = 6.688, r4 = 8.688,
#       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 179
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.096, r2 = 3.696, r3 = 3.899, r4 = 5.899,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 180
# &rst  iat = -1 , 246,
#       igr1 = 268, 269, 270,
#       r1 = 0.073, r2 = 5.173, r3 = 5.837, r4 = 7.837,
#       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 181
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.038, r2 = 3.938, r3 = 4.542, r4 = 6.542,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 182
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.014, r2 = 4.214, r3 = 4.416, r4 = 6.416,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 183
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.071, r2 = 3.871, r3 = 4.569, r4 = 6.569,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 184
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.000, r2 = 3.700, r3 = 3.980, r4 = 5.980,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 185
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.098, r2 = 3.798, r3 = 3.997, r4 = 5.997,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 186
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.030, r2 = 4.630, r3 = 4.990, r4 = 6.990,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 187
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.025, r2 = 2.525, r3 = 2.725, r4 = 4.725,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 188
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.060, r2 = 4.960, r3 = 5.160, r4 = 7.160,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 189
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.040, r2 = 3.740, r3 = 3.940, r4 = 5.940,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 190
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.025, r2 = 2.525, r3 = 2.725, r4 = 4.725,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 191
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.060, r2 = 4.960, r3 = 5.160, r4 = 7.160,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 192
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.040, r2 = 3.740, r3 = 3.940, r4 = 5.940,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 193
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.000, r2 = 3.900, r3 = 4.300, r4 = 6.300,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 194
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.030, r2 = 4.930, r3 = 5.890, r4 = 7.890,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 195
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.000, r2 = 3.900, r3 = 4.300, r4 = 6.300,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 196
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 0.030, r2 = 4.930, r3 = 5.890, r4 = 7.890,
       rk2 =2.000, rk3 =2.000, &end

# sugar torsion from J-value (modified Karplus Equation) error +-0.5Hz
# JrMM derived sugar torsion, range +-5 degrees, ext. 10 degrees
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-40.4,r2=-30.4,r3=-0.4,r4=9.6,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=4.5,r2=14.5,r3=44.5,r4=54.5,&end
 &rst  iat=9,25,23,6,r1=-56.2,r2=-46.2,r3=-16.2,r4=-6.2,&end
 &rst  iat=25,23,6,8,r1=-1.4,r2=8.6,r3=38.6,r4=48.6,&end
 &rst  iat=23,6,8,9,r1=-30.4,r2=-20.4,r3=9.6,r4=19.6,&end
#
 &rst  iat=195,197,198,214,r1=-40.4,r2=-30.4,r3=-0.4,r4=9.6,&end
 &rst  iat=197,198,214,212,r1=4.5,r2=14.5,r3=44.5,r4=54.5,&end
 &rst  iat=198,214,212,195,r1=-56.2,r2=-46.2,r3=-16.2,r4=-6.2,&end
 &rst  iat=214,212,195,197,r1=-1.4,r2=8.6,r3=38.6,r4=48.6,&end
 &rst  iat=212,195,197,198,r1=-30.4,r2=-20.4,r3=9.6,r4=19.6,&end

# sugar torsion G2,G8
 &rst  iat=36,38,39,58,r1=-48.0,r2=-38.0,r3=-8.0,r4=2.0,&end
 &rst  iat=38,39,58,56,r1=9.4,r2=19.4,r3=49.4,r4=59.4,&end
 &rst  iat=39,58,56,36,r1=-56.9,r2=-46.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=58,56,36,38,r1=-5.0,r2=5.0,r3=35.0,r4=45.0,&end
 &rst  iat=56,36,38,39,r1=-23.3,r2=-13.3,r3=16.7,r4=26.7,&end
#
 &rst  iat=225,227,228,247,r1=-48.0,r2=-38.0,r3=-8.0,r4=2.0,&end
 &rst  iat=227,228,247,245,r1=9.4,r2=19.4,r3=49.4,r4=59.4,&end
 &rst  iat=228,247,245,225,r1=-56.9,r2=-46.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=247,245,225,227,r1=-5.0,r2=5.0,r3=35.0,r4=45.0,&end
 &rst  iat=245,225,227,228,r1=-23.3,r2=-13.3,r3=16.7,r4=26.7,&end

# sugar torsion T3,T9
 &rst  iat=69,71,72,90,r1=-48.9,r2=-38.9,r3=-8.9,r4=1.1,&end
 &rst  iat=71,72,90,88,r1=9.7,r2=19.7,r3=49.7,r4=59.7,&end
 &rst  iat=72,90,88,69,r1=-56.4,r2=-46.4,r3=-16.4,r4=-6.4,&end
 &rst  iat=90,88,69,71,r1=-6.2,r2=3.8,r3=33.8,r4=43.8,&end
 &rst  iat=88,69,71,72,r1=-22.0,r2=-12.0,r3=18.0,r4=28.0,&end
#
 &rst  iat=258,260,261,279,r1=-48.9,r2=-38.9,r3=-8.9,r4=1.1,&end
 &rst  iat=260,261,279,277,r1=9.7,r2=19.7,r3=49.7,r4=59.7,&end
 &rst  iat=261,279,277,258,r1=-56.4,r2=-46.4,r3=-16.4,r4=-6.4,&end
 &rst  iat=279,277,258,260,r1=-6.2,r2=3.8,r3=33.8,r4=43.8,&end
 &rst  iat=277,258,260,261,r1=-22.0,r2=-12.0,r3=18.0,r4=28.0,&end

# sugar torsion A4,A10
 &rst  iat=101,103,104,122,r1=-48.5,r2=-38.5,r3=-8.5,r4=1.5,&end
 &rst  iat=103,104,122,120,r1=9.7,r2=19.7,r3=49.7,r4=59.7,&end
 &rst  iat=104,122,120,101,r1=-56.8,r2=-46.8,r3=-16.8,r4=-6.8,&end
 &rst  iat=122,120,101,103,r1=-5.3,r2=4.7,r3=34.7,r4=44.7,&end
 &rst  iat=120,101,103,104,r1=-22.7,r2=-12.7,r3=17.3,r4=27.3,&end
#
 &rst  iat=290,292,293,311,r1=-48.5,r2=-38.5,r3=-8.5,r4=1.5,&end
 &rst  iat=292,293,311,309,r1=9.7,r2=19.7,r3=49.7,r4=59.7,&end
 &rst  iat=293,311,309,290,r1=-56.8,r2=-46.8,r3=-16.8,r4=-6.8,&end
 &rst  iat=311,309,290,292,r1=-5.3,r2=4.7,r3=34.7,r4=44.7,&end
 &rst  iat=309,290,292,293,r1=-22.7,r2=-12.7,r3=17.3,r4=27.3,&end

# sugar torsion C5,C11
 &rst  iat=133,135,136,152,r1=-45.4,r2=-35.4,r3=-5.4,r4=4.6,&end
 &rst  iat=135,136,152,150,r1=7.6,r2=17.6,r3=47.6,r4=57.6,&end
 &rst  iat=136,152,150,133,r1=-56.4,r2=-46.4,r3=-16.4,r4=-6.4,&end
 &rst  iat=152,150,133,135,r1=-4.1,r2=5.9,r3=35.9,r4=45.9,&end
 &rst  iat=150,133,135,136,r1=-25.5,r2=-15.5,r3=14.5,r4=24.5,&end
#
 &rst  iat=322,324,325,341,r1=-45.4,r2=-35.4,r3=-5.4,r4=4.6,&end
 &rst  iat=324,325,341,339,r1=7.6,r2=17.6,r3=47.6,r4=57.6,&end
 &rst  iat=325,341,339,322,r1=-56.4,r2=-46.4,r3=-16.4,r4=-6.4,&end
 &rst  iat=341,339,322,324,r1=-4.1,r2=5.9,r3=35.9,r4=45.9,&end
 &rst  iat=339,322,324,325,r1=-25.5,r2=-15.5,r3=14.5,r4=24.5,&end

# sugar torsion G6,G12
 &rst  iat=163,165,166,185,r1=-40.1,r2=-30.1,r3=-0.1,r4=9.9,&end
 &rst  iat=165,166,185,183,r1=4.7,r2=14.7,r3=44.7,r4=54.7,&end
 &rst  iat=166,185,183,163,r1=-56.7,r2=-46.7,r3=-16.7,r4=-6.7,&end
 &rst  iat=185,183,163,165,r1=-0.6,r2=9.4,r3=39.4,r4=49.4,&end
 &rst  iat=183,163,165,166,r1=-31.0,r2=-21.0,r3=9.0,r4=19.0,&end
#
 &rst  iat=352,354,355,374,r1=-40.1,r2=-30.1,r3=-0.1,r4=9.9,&end
 &rst  iat=354,355,374,372,r1=4.7,r2=14.7,r3=44.7,r4=54.7,&end
 &rst  iat=355,374,372,352,r1=-56.7,r2=-46.7,r3=-16.7,r4=-6.7,&end
 &rst  iat=374,372,352,354,r1=-0.6,r2=9.4,r3=39.4,r4=49.4,&end
 &rst  iat=372,352,354,355,r1=-31.0,r2=-21.0,r3=9.0,r4=19.0,&end


# r1=0, r4=r3+0.3; ref.: James (1994) Biochemistry 33, 354
# H-bond distance C1-G12, rk2, rk3 = 50% of kdist (10) = 5
 &rst iat=17,363,-1,-1,iresid=0,r1=0,r2=2.81,r3=3.01,r4=3.31,
                                rk2=5,rk3=5,&end
 &rst iat=20,364,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=22,367,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance G2-C11
 &rst iat=47,333,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=48,336,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=51,338,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance T3-A10
 &rst iat=84,304,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
 &rst iat=83,301,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
# H-bond distance A4-T9
 &rst iat=115,273,-1,-1,r1=0,r2=2.72,r3=2.92,r4=3.22,&end
 &rst iat=112,272,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
# H-bond distance C5-G8
 &rst iat=144,236,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=147,237,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=149,240,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end
# H-bond distance G6-C7
 &rst iat=174,206,-1,-1,r1=0,r2=2.81,r3=3.01,r4=3.31,&end
 &rst iat=175,209,-1,-1,r1=0,r2=2.85,r3=3.05,r4=3.35,&end
 &rst iat=178,211,-1,-1,r1=0,r2=2.76,r3=2.96,r4=3.26,&end

# assume 'with parabolic regions continuing on either side for 20 degree'
# means r1=r2-20, r4=r3+20, rk2, rk3 = 50 % of kdist (10) = 5
# H-bond angle C1-G12
 &rst iat=17,18,363,-1,iresid=0,r1=150,r2=170,r3=190,r4=210,
                                rk2=5,rk3=5,&end
 &rst iat=20,365,364,-1,r2=170,r3=190,&end
 &rst iat=22,368,367,-1,r2=170,r3=190,&end
# H-bond angle G2-C11
 &rst iat=47,334,333,-1,r2=170,r3=190,&end
 &rst iat=48,49,336,-1,r2=170,r3=190,&end
 &rst iat=51,52,338,-1,r2=170,r3=190,&end
# H-bond angle T3-A10
 &rst iat=84,85,304,-1,r2=170,r3=190,&end
 &rst iat=83,302,301,-1,r2=170,r3=190,&end
# H-bond angle A4-T9
 &rst iat=115,274,273,-1,r2=170,r3=190,&end
 &rst iat=112,113,272,-1,r2=170,r3=190,&end
# H-bond angle C5-G8
 &rst iat=144,145,236,-1,r2=170,r3=190,&end
 &rst iat=147,238,237,-1,r2=170,r3=190,&end
 &rst iat=149,241,240,-1,r2=170,r3=190,&end
# H-bond angle G6-C7
 &rst iat=174,207,206,-1,r2=170,r3=190,&end
 &rst iat=175,176,209,-1,r2=170,r3=190,&end
 &rst iat=178,179,211,-1,r2=170,r3=190,&end

# backbone torsion; belta and epsilon (can be determined from HSQC expt.)
# C4'-C5'-O5'-P; C4'-C3'-O3'-Pn+1; H3'-C3'-O3'-Pn+1
#
# from C1 and C7; C3'
 &rst  iat=24,23,28,29,r1=-59.0,r2=-49.0,r3=-19.0,r4=-9.0,
       rk2=50,rk3=50,&end
 &rst  iat=6,23,28,29,r1=-180.0,r2=-170.0,r3=-140.0,r4=-130.0,&end
 &rst  iat=213,212,217,218,r1=-59.0,r2=-49.0,r3=-19.0,r4=-9.0,&end
 &rst  iat=195,212,217,218,r1=-180.0,r2=-170.0,r3=-140.0,r4=-130.0,&end
#
# from G2 and G8; C4' and C3'
# &rst  iat=29,32,33,36,r1=-196.0,r2=-186.0,r3=-156.0,r4=-146.0,&end
 &rst  iat=29,32,33,36,r1=146.0,r2=156.0,r3=186.0,r4=196.0,&end
 &rst  iat=36,56,61,62,r1=-196.0,r2=-186.0,r3=-156.0,r4=-146.0,&end
 &rst  iat=57,56,61,62,r1=-78.0,r2=-68.0,r3=-38.0,r4=-28.0,&end
# &rst  iat=218,221,222,225,r1=-196.0,r2=-186.0,r3=-156.0,r4=-146.0,&end
 &rst  iat=218,221,222,225,r1=146.0,r2=156.0,r3=186.0,r4=196.0,&end
 &rst  iat=225,245,250,251,r1=-196.0,r2=-186.0,r3=-156.0,r4=-146.0,&end
 &rst  iat=246,245,250,251,r1=-78.0,r2=-68.0,r3=-38.0,r4=-28.0,&end
#
# from T3 and T9; C4' and C3'
# &rst  iat=62,65,66,69,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,&end
 &rst  iat=62,65,66,69,r1=129.0,r2=139.0,r3=169.0,r4=179.0,&end
 &rst  iat=69,88,93,94,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,&end
 &rst  iat=89,88,93,94,r1=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,&end
# &rst  iat=251,254,255,258,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,&end
 &rst  iat=251,254,255,258,r1=129.0,r2=139.0,r3=169.0,r4=179.0,&end
 &rst  iat=258,277,282,283,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,&end
 &rst  iat=278,277,282,283,r1=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,&end
#
# from A4 and A10; C4' and C3'
# &rst  iat=94,97,98,101,r1=-194.0,r2=-184.0,r3=-154.0,r4=-144.0,&end
 &rst  iat=94,97,98,101,r1=144.0,r2=154.0,r3=184.0,r4=194.0,&end
 &rst  iat=101,120,125,126,r1=-194.0,r2=-184.0,r3=-154.0,r4=-144.0,&end
 &rst  iat=121,120,125,126,r1=-75.0,r2=-65.0,r3=-35.0,r4=-25.0,&end
# &rst  iat=283,286,287,290,r1=-194.0,r2=-184.0,r3=-154.0,r4=-144.0,&end
 &rst  iat=283,286,287,290,r1=144.0,r2=154.0,r3=184.0,r4=194.0,&end
 &rst  iat=290,309,314,315,r1=-194.0,r2=-184.0,r3=-154.0,r4=-144.0,&end
 &rst  iat=310,309,314,315,r1=-75.0,r2=-65.0,r3=-35.0,r4=-25.0,&end
#
# from C5 and C11; C4' and C3'
# &rst  iat=126,129,130,133,r1=-181.0,r2=-171.0,r3=-141.0,r4=-131.0,&end
 &rst  iat=126,129,130,133,r1=131.0,r2=141.0,r3=171.0,r4=181.0,&end
 &rst  iat=133,150,155,156,r1=-181.0,r2=-171.0,r3=-141.0,r4=-131.0,&end
 &rst  iat=151,150,155,156,r1=-64.0,r2=-54.0,r3=-24.0,r4=-14.0,&end
# &rst  iat=315,318,319,322,r1=-181.0,r2=-171.0,r3=-141.0,r4=-131.0,&end
 &rst  iat=315,318,319,322,r1=131.0,r2=141.0,r3=171.0,r4=181.0,&end
 &rst  iat=322,339,344,345,r1=-181.0,r2=-171.0,r3=-141.0,r4=-131.0,&end
 &rst  iat=340,339,344,345,r1=-64.0,r2=-54.0,r3=-24.0,r4=-14.0,&end
#
# from G6 and G12; C4'
# &rst  iat=156,159,160,163,r1=-177.0,r2=-167.0,r3=-137.0,r4=-127.0,
#       rk2=50,rk3=50,&end
 &rst  iat=156,159,160,163,r1=127.0,r2=137.0,r3=167.0,r4=177.0,
       rk2=50,rk3=50,&end
# &rst  iat=345,348,349,352,r1=-177.0,r2=-167.0,r3=-137.0,r4=-127.0,
#       rk2=50,rk3=50,&end
 &rst  iat=345,348,349,352,r1=127.0,r2=137.0,r3=167.0,r4=177.0,
       rk2=50,rk3=50,&end

#
# right-handed alpha, gamma and eta for terminals
# right-handed backbone torsion
#
# strand1
# resdiue 1 gamma & eta
 &rst  iat=2,3,6,23,r1=20,r2=30,r3=90,r4=100,
       rk2=5,rk3=5,&end
 &rst  iat=23,28,29,32,r1=140,r2=150,r3=315,r4=325,&end
# residue 2 alpha, gamma & eta
 &rst  iat=28,29,32,33,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=32,33,36,56,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=56,61,62,65,r1=140,r2=150,r3=315,r4=325,&end
# residue 3 alpha, gamma & eta
 &rst  iat=61,62,65,66,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=65,66,69,88,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=88,93,94,97,r1=140,r2=150,r3=315,r4=325,&end
# residue 4 alpha, gamma & eta
 &rst  iat=93,94,97,98,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=97,98,101,120,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=120,125,126,129,r1=140,r2=150,r3=315,r4=325,&end
# residue 5 alpha, gamma & eta
 &rst  iat=125,126,129,130,r1=-100,r2=-90,r3=-30,r4=-20,&end
# &rst  iat=129,130,133,150,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=150,155,156,159,r1=140,r2=150,r3=315,r4=325,&end
# resdue 6 alpha & gamma
 &rst  iat=155,156,159,160,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=159,160,163,183,r1=20,r2=30,r3=90,r4=100,&end
#
# strand2
# residue 1 gamma & eta
 &rst  iat=191,192,195,212,r1=20,r2=30,r3=90,r4=100,
       rk2=5,rk3=5,&end
 &rst  iat=212,217,218,221,r1=140,r2=150,r3=315,r4=325,&end
# residue 2 alpha, gamma & eta
 &rst  iat=217,218,221,222,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=221,222,225,245,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=245,250,251,254,r1=140,r2=150,r3=315,r4=325,&end
# residue 3 alpha, gamma & eta
 &rst  iat=250,251,254,255,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=254,255,258,277,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=277,282,283,286,r1=140,r2=150,r3=315,r4=325,&end
# residue 4 alpha, gamma & eta
 &rst  iat=282,283,286,287,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=286,287,290,309,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=309,314,315,318,r1=140,r2=150,r3=315,r4=325,&end
# residue 5 alpha, gamma & eta
 &rst  iat=314,315,318,319,r1=-100,r2=-90,r3=-30,r4=-20,&end
# &rst  iat=318,319,322,339,r1=20,r2=30,r3=90,r4=100,&end
 &rst  iat=339,344,345,348,r1=140,r2=150,r3=315,r4=325,&end
# residue 6 alpha & gamma
 &rst  iat=344,345,348,349,r1=-100,r2=-90,r3=-30,r4=-20,&end
 &rst  iat=348,349,352,372,r1=20,r2=30,r3=90,r4=100,&end


  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1          H5'2        C   1   2.562  -5.998  -3.642
    2   2H5*    C   1          H5'1        C   1   2.686  -7.302  -2.448
    3    H4*    C   1           H4'        C   1   4.414  -5.683  -2.100
    4    H3*    C   1           H3'        C   1   2.550  -6.485   0.078
    5    H1*    C   1           H1'        C   1   3.879  -2.922  -0.439
    6   1H4     C   1          H41         C   1   0.172   2.034  -1.647
    7   2H4     C   1          H42         C   1  -0.893   1.053  -2.630
    8    H5     C   1           H5         C   1  -0.541  -1.372  -2.943
    9    H6     C   1           H6         C   1   1.029  -3.247  -2.283
   10    H      C   1           H          C   1   0.830  -5.168  -2.443
   11   1H2*    C   1          H2'1        C   1   1.234  -4.399  -0.222
   12   2H2*    C   1          H2'2        C   1   2.276  -4.005   1.115
   13   1H5*    G   2          H5'2        G   2   7.106  -5.235   1.018
   14   2H5*    G   2          H5'1        G   2   7.744  -6.440   2.158
   15    H4*    G   2           H4'        G   2   8.692  -4.036   2.414
   16    H3*    G   2           H3'        G   2   7.942  -5.814   4.549
   17    H1*    G   2           H1'        G   2   6.935  -2.077   4.311
   18    H8     G   2           H8         G   2   3.963  -4.711   3.950
   19    H1     G   2           H1         G   2   2.059   1.351   3.107
   20   1H2     G   2          H21         G   2   3.759   2.761   3.767
   21   2H2     G   2          H22         G   2   5.345   2.124   4.168
   22   1H2*    G   2          H2'1        G   2   5.843  -4.756   5.201
   23   2H2*    G   2          H2'2        G   2   6.798  -3.711   5.983
   24   1H5*    T   3          H5'2        T   3   8.962  -1.649   5.335
   25   2H5*    T   3          H5'1        T   3  10.020  -1.257   6.685
   26    H4*    T   3           H4'        T   3   8.350   0.323   6.096
   27    H3*    T   3           H3'        T   3   8.753  -0.614   8.878
   28   1H2*    T   3          H2'1        T   3   6.477  -1.294   9.049
   29   2H2*    T   3          H2'2        T   3   6.269   0.385   9.584
   30    H1*    T   3           H1'        T   3   5.981   1.258   7.212
   31    H3     T   3           H3         T   3   1.533   0.656   6.516
   32   1H5M    T   3          H71         T   3   2.577  -4.026   7.937
   33   2H5M    T   3          H72         T   3   2.245  -3.996   6.197
   34   3H5M    T   3          H73         T   3   3.910  -4.219   6.776
   35    H6     T   3           H6         T   3   5.266  -2.225   7.354
   36   1H5*    A   4          H5'2        A   4   7.727   4.141   8.098
   37   2H5*    A   4          H5'1        A   4   8.593   5.009   9.380
   38    H4*    A   4           H4'        A   4   6.513   6.142   8.703
   39    H3*    A   4           H3'        A   4   7.222   5.441  11.409
   40    H1*    A   4           H1'        A   4   3.625   5.342   9.756
   41    H8     A   4           H8         A   4   4.961   2.190  11.504
   42   1H6     A   4          H61         A   4  -0.055  -0.671   9.376
   43   2H6     A   4          H62         A   4   1.450  -0.801  10.274
   44    H2     A   4           H2         A   4  -0.442   3.743   8.508
   45   1H2*    A   4          H2'1        A   4   5.211   4.264  12.120
   46   2H2*    A   4          H2'2        A   4   4.429   5.707  11.849
   47   1H5*    C   5          H5'2        C   5   3.965   8.745  11.388
   48   2H5*    C   5          H5'1        C   5   3.558   9.449  12.947
   49    H4*    C   5           H4'        C   5   1.989   8.259  11.372
   50    H3*    C   5           H3'        C   5   1.665   8.411  14.185
   51    H1*    C   5           H1'        C   5   0.122   6.416  11.185
   52   1H4     C   5          H41         C   5   0.074   0.284  13.061
   53   2H4     C   5          H42         C   5   1.529   0.481  14.029
   54    H5     C   5           H5         C   5   2.539   2.731  14.377
   55    H6     C   5           H6         C   5   2.530   5.073  13.412
   56   1H2*    C   5          H2'1        C   5   0.599   6.373  14.205
   57   2H2*    C   5          H2'2        C   5  -0.825   6.926  13.281
   58   1H5*    G   6          H5'2        G   6  -2.433   9.911  12.376
   59   2H5*    G   6          H5'1        G   6  -2.889  11.382  13.254
   60    H4*    G   6           H4'        G   6  -4.671   9.642  12.933
   61    H3*    G   6           H3'        G   6  -4.143  11.120  15.347
   62    H1*    G   6           H1'        G   6  -4.959   7.236  15.200
   63    H8     G   6           H8         G   6  -1.537   8.468  16.861
   64    H1     G   6           H1         G   6  -1.781   2.228  15.268
   65   1H2     G   6          H21         G   6  -3.752   1.818  14.149
   66   2H2     G   6          H22         G   6  -4.870   3.128  13.833
   67   1H2*    G   6          H2'1        G   6  -3.802   9.415  17.068
   68   2H2*    G   6          H2'2        G   6  -5.411   8.909  16.637
   69    H      G   6           H          G   6  -6.411   9.561  14.625
   70   1H5*    C   7          H5'2        C   7  -4.292  -5.280  18.235
   71   2H5*    C   7          H5'1        C   7  -4.664  -6.482  16.986
   72    H4*    C   7           H4'        C   7  -5.965  -4.451  16.703
   73    H3*    C   7           H3'        C   7  -4.399  -5.676  14.491
   74    H1*    C   7           H1'        C   7  -4.675  -1.893  15.106
   75   1H4     C   7          H41         C   7   0.300   1.740  16.485
   76   2H4     C   7          H42         C   7   1.022   0.464  17.439
   77    H5     C   7           H5         C   7  -0.024  -1.762  17.676
   78    H6     C   7           H6         C   7  -2.061  -3.081  16.951
   79    H      C   7           H          C   7  -2.428  -6.299  17.396
   80   1H2*    C   7          H2'1        C   7  -2.553  -4.050  14.843
   81   2H2*    C   7          H2'2        C   7  -3.437  -3.346  13.522
   82   1H5*    G   8          H5'2        G   8  -8.414  -3.166  13.608
   83   2H5*    G   8          H5'1        G   8  -9.361  -4.101  12.431
   84    H4*    G   8           H4'        G   8  -9.579  -1.518  12.258
   85    H3*    G   8           H3'        G   8  -9.364  -3.366  10.064
   86    H1*    G   8           H1'        G   8  -7.327  -0.086  10.417
   87    H8     G   8           H8         G   8  -5.237  -3.472  10.672
   88    H1     G   8           H1         G   8  -1.677   1.756  11.708
   89   1H2     G   8          H21         G   8  -2.899   3.616  11.107
   90   2H2     G   8          H22         G   8  -4.599   3.475  10.693
   91   1H2*    G   8          H2'1        G   8  -7.047  -2.935   9.433
   92   2H2*    G   8          H2'2        G   8  -7.658  -1.634   8.691
   93   1H5*    T   9          H5'2        T   9  -9.143   0.941   9.417
   94   2H5*    T   9          H5'1        T   9 -10.037   1.663   8.085
   95    H4*    T   9           H4'        T   9  -7.985   2.675   8.717
   96    H3*    T   9           H3'        T   9  -8.629   1.992   5.909
   97   1H2*    T   9          H2'1        T   9  -6.651   0.691   5.713
   98   2H2*    T   9          H2'2        T   9  -5.960   2.254   5.224
   99    H1*    T   9           H1'        T   9  -5.443   2.930   7.623
  100    H3     T   9           H3         T   9  -1.358   1.055   8.273
  101   1H5M    T   9          H71         T   9  -5.031  -2.924   7.864
  102   2H5M    T   9          H72         T   9  -3.694  -3.081   6.702
  103   3H5M    T   9          H73         T   9  -3.374  -3.206   8.440
  104    H6     T   9           H6         T   9  -5.756  -0.607   7.363
  105   1H5*    A  10          H5'2        A  10  -6.279   6.221   6.845
  106   2H5*    A  10          H5'1        A  10  -6.852   7.345   5.597
  107    H4*    A  10           H4'        A  10  -4.538   7.806   6.300
  108    H3*    A  10           H3'        A  10  -5.406   7.429   3.576
  109    H1*    A  10           H1'        A  10  -1.998   6.242   5.207
  110    H8     A  10           H8         A  10  -4.177   3.669   3.360
  111   1H6     A  10          H61         A  10  -0.204  -0.583   5.360
  112   2H6     A  10          H62         A  10  -1.679  -0.245   4.468
  113    H2     A  10           H2         A  10   1.430   3.500   6.378
  114   1H2*    A  10          H2'1        A  10  -3.816   5.748   2.815
  115   2H2*    A  10          H2'2        A  10  -2.652   6.894   3.131
  116   1H5*    C  11          H5'2        C  11  -1.334   9.657   3.686
  117   2H5*    C  11          H5'1        C  11  -0.736  10.261   2.146
  118    H4*    C  11           H4'        C  11   0.417   8.622   3.678
  119    H3*    C  11           H3'        C  11   0.785   8.762   0.869
  120    H1*    C  11           H1'        C  11   1.673   6.312   3.797
  121   1H4     C  11          H41         C  11  -0.033   0.493   1.712
  122   2H4     C  11          H42         C  11  -1.364   1.132   0.756
  123    H5     C  11           H5         C  11  -1.685   3.588   0.495
  124    H6     C  11           H6         C  11  -1.009   5.794   1.538
  125   1H2*    C  11          H2'1        C  11   1.219   6.505   0.780
  126   2H2*    C  11          H2'2        C  11   2.737   6.597   1.714
  127   1H5*    G  12          H5'2        G  12   5.129   8.940   2.706
  128   2H5*    G  12          H5'1        G  12   6.002  10.239   1.874
  129    H4*    G  12           H4'        G  12   7.191   8.045   2.136
  130    H3*    G  12           H3'        G  12   7.133   9.686  -0.230
  131    H1*    G  12           H1'        G  12   6.790   5.730  -0.203
  132    H8     G  12           H8         G  12   3.887   7.947  -1.829
  133    H1     G  12           H1         G  12   2.303   1.858  -0.434
  134   1H2     G  12          H21         G  12   4.068   0.858   0.660
  135   2H2     G  12          H22         G  12   5.513   1.778   1.019
  136   1H2*    G  12          H2'1        G  12   6.332   8.204  -2.004
  137   2H2*    G  12          H2'2        G  12   7.721   7.241  -1.587
  138    H      G  12           H          G  12   8.978   9.007   0.943