*HEADER    DNA                                     27-SEP-01   1K2J              
*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 SOILD-PHASE DNA SYNTHESIZER                      
*KEYWDS    SELF-COMPLEMENTARY DNA                                                
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    S.L.LAM, L.N.IP                                                       
*REVDAT   1   10-APR-02 1K2J    0                                                
# d(CGTACG)2 at 278 K
# distance constraint number   1
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.066, r2 = 2.966, r3 = 3.198, r4 = 5.198,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   2
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.036, r2 = 3.936, r3 = 4.130, r4 = 6.130,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number   3
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.014, r2 = 2.914, r3 = 3.053, r4 = 5.053,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.067, r2 = 2.767, r3 = 2.983, r4 = 4.983,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   5
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.059, r2 = 3.359, r3 = 3.645, r4 = 5.645,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   6
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.032, r2 = 3.932, r3 = 4.768, r4 = 6.768,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.092, r2 = 3.392, r3 = 4.162, r4 = 6.162,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.032, r2 = 2.232, r3 = 2.332, r4 = 4.332,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number   9
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.420, r3 = 2.520, r4 = 4.520,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  10
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.447, r3 = 2.547, r4 = 4.547,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  11
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.059, r2 = 3.359, r3 = 5.451, r4 = 7.451,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  12
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.003, r2 = 2.903, r3 = 3.470, r4 = 5.470,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  13
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.083, r2 = 2.983, r3 = 3.117, r4 = 5.117,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  14
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.096, r2 = 4.196, r3 = 4.451, r4 = 6.451,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  15
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.030, r2 = 4.030, r3 = 4.200, r4 = 6.200,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  16
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.000, r2 = 3.600, r3 = 3.780, r4 = 5.780,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  17
 &rst  iat =  4,  2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.060, r2 = 3.160, r3 = 3.277, r4 = 5.277,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  18
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.010, r2 = 3.910, r3 = 4.283, r4 = 6.283,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  19
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.088, r2 = 3.888, r3 = 4.118, r4 = 6.118,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  20
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.098, r2 = 2.698, r3 = 2.919, r4 = 4.919,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  21
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.098, r2 = 2.398, r3 = 2.498, r4 = 4.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  22
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.038, r2 = 2.638, r3 = 2.785, r4 = 4.785,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  23
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.752, r3 = 4.141, r4 = 6.141,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  24
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.315, r3 = 2.415, r4 = 4.415,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  25
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.070, r2 = 2.970, r3 = 3.173, r4 = 5.173,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  26
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.030, r2 = 2.930, r3 = 3.127, r4 = 5.127,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  27
# &rst  iat =  6,  4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
#       r1 = 0.063, r2 = 2.763, r3 = 2.907, r4 = 4.907,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  28
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.011, r2 = 2.611, r3 = 2.746, r4 = 4.746,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  29
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.079, r2 = 3.279, r3 = 3.465, r4 = 5.465,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  30
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.025, r2 = 2.625, r3 = 2.769, r4 = 4.769,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  31
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.049, r2 = 3.549, r3 = 3.971, r4 = 5.971,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  32
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.252, r3 = 3.551, r4 = 5.551,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  33
# &rst  iat = -1 ,  40,
#       igr1 =  79,  80,  81,
#       r1 = 0.026, r2 = 4.526, r3 = 5.147, r4 = 7.147,
#       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  34
# &rst  iat = -1 ,  43,
#       igr1 =  79,  80,  81,
#       r1 = 0.007, r2 = 3.707, r3 = 4.427, r4 = 6.427,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  35
# &rst  iat = -1 ,  59,
#       igr1 =  79,  80,  81,
#       r1 = 0.092, r2 = 3.392, r3 = 4.142, r4 = 6.142,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  36
# &rst  iat = -1 ,  60,
#       igr1 =  79,  80,  81,
#       r1 = 0.086, r2 = 3.186, r3 = 3.827, r4 = 5.827,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  37
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.051, r2 = 2.451, r3 = 2.643, r4 = 4.643,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  38
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.008, r2 = 3.208, r3 = 4.078, r4 = 6.078,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  39
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.097, r2 = 3.597, r3 = 4.363, r4 = 6.363,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  40
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.078, r2 = 2.878, r3 = 3.442, r4 = 5.442,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  41
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.048, r2 = 2.048, r3 = 2.148, r4 = 4.148,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  42
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.062, r2 = 2.362, r3 = 2.462, r4 = 4.462,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  43
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.089, r2 = 3.389, r3 = 4.198, r4 = 6.198,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  44
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.005, r2 = 2.305, r3 = 2.405, r4 = 4.405,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  45
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.049, r2 = 2.649, r3 = 3.367, r4 = 5.367,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  46
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.095, r2 = 2.595, r3 = 2.798, r4 = 4.798,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  47
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.013, r2 = 3.113, r3 = 3.277, r4 = 5.277,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  48
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.815, r3 = 4.119, r4 = 6.119,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  49
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.098, r2 = 4.098, r3 = 4.698, r4 = 6.698,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  50
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.095, r2 = 3.595, r3 = 4.405, r4 = 6.405,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  51
 &rst  iat =  8,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.043, r2 = 3.043, r3 = 3.143, r4 = 5.143,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  52
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.652, r3 = 3.958, r4 = 5.958,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  53
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.087, r2 = 4.087, r3 = 4.233, r4 = 6.233,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  54
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.076, r2 = 2.876, r3 = 3.134, r4 = 5.134,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  55
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.017, r2 = 2.317, r3 = 2.417, r4 = 4.417,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  56
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.058, r2 = 3.858, r3 = 4.177, r4 = 6.177,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  57
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.098, r2 = 2.398, r3 = 2.498, r4 = 4.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  58
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.088, r2 = 2.888, r3 = 3.422, r4 = 5.422,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  59
# &rst  iat = 10,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
#       r1 = 0.030, r2 = 3.230, r3 = 3.447, r4 = 5.447,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  60
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.089, r2 = 3.889, r3 = 4.331, r4 = 6.331,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  61
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.003, r2 = 2.503, r3 = 2.603, r4 = 4.603,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  62
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.645, r3 = 3.922, r4 = 5.922,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  63
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.000, r2 = 2.700, r3 = 2.900, r4 = 4.900,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  64
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.038, r2 = 2.638, r3 = 2.779, r4 = 4.779,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  65
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.095, r2 = 3.195, r3 = 3.428, r4 = 5.428,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  66
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.063, r2 = 3.663, r3 = 3.777, r4 = 5.777,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  67
# &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H8',
#       r1 = 0.060, r2 = 3.660, r3 = 3.776, r4 = 5.776,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  68
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.068, r2 = 3.668, r3 = 5.179, r4 = 7.179,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  69
 &rst  iat = 10,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.006, r2 = 3.706, r3 = 3.848, r4 = 5.848,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  70
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.008, r2 = 2.408, r3 = 2.559, r4 = 4.559,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  71
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.073, r2 = 3.573, r3 = 4.744, r4 = 6.744,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  72
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.047, r2 = 3.147, r3 = 3.537, r4 = 5.537,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  73
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.098, r2 = 4.498, r3 = 4.732, r4 = 6.732,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  74
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.038, r2 = 2.938, r3 = 3.292, r4 = 5.292,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  75
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.058, r2 = 2.158, r3 = 2.258, r4 = 4.258,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  76
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.066, r2 = 3.166, r3 = 5.498, r4 = 7.498,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  77
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.060, r2 = 2.360, r3 = 2.460, r4 = 4.460,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  78
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.084, r2 = 3.084, r3 = 3.863, r4 = 5.863,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  79
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.082, r2 = 2.282, r3 = 2.382, r4 = 4.382,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  80
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.089, r2 = 2.689, r3 = 3.151, r4 = 5.151,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  81
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.089, r2 = 2.689, r3 = 2.888, r4 = 4.888,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  82
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 2.909, r3 = 3.105, r4 = 5.105,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  83
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.079, r2 = 4.179, r3 = 4.466, r4 = 6.466,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  84
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.035, r2 = 3.635, r3 = 3.995, r4 = 5.995,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  85
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.042, r2 = 3.242, r3 = 3.342, r4 = 5.342,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  86
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.002, r2 = 3.702, r3 = 4.168, r4 = 6.168,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  87
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.079, r2 = 2.679, r3 = 2.838, r4 = 4.838,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  88
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.027, r2 = 3.427, r3 = 4.143, r4 = 6.143,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  89
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.062, r2 = 3.562, r3 = 3.855, r4 = 5.855,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  90
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.039, r2 = 4.339, r3 = 5.948, r4 = 7.948,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number  91
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.041, r2 = 2.741, r3 = 3.109, r4 = 5.109,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  92
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.058, r2 = 2.458, r3 = 2.558, r4 = 4.558,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  93
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.047, r2 = 2.347, r3 = 2.447, r4 = 4.447,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  94
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.089, r2 = 3.189, r3 = 4.304, r4 = 6.304,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number  95
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.093, r2 = 2.193, r3 = 2.293, r4 = 4.293,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  96
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.052, r2 = 3.152, r3 = 3.468, r4 = 5.468,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  97
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.620, r3 = 2.877, r4 = 4.877,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  98
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.066, r2 = 2.966, r3 = 3.198, r4 = 5.198,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number  99
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.036, r2 = 3.936, r3 = 4.130, r4 = 6.130,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 100
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.014, r2 = 2.914, r3 = 3.053, r4 = 5.053,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.067, r2 = 2.767, r3 = 2.983, r4 = 4.983,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.059, r2 = 3.359, r3 = 3.645, r4 = 5.645,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 103
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.033, r2 = 3.933, r3 = 4.764, r4 = 6.764,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 104
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.092, r2 = 3.392, r3 = 4.165, r4 = 6.165,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.032, r2 = 2.232, r3 = 2.332, r4 = 4.332,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.420, r3 = 2.520, r4 = 4.520,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.047, r2 = 2.447, r3 = 2.547, r4 = 4.547,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.061, r2 = 3.361, r3 = 5.454, r4 = 7.454,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.003, r2 = 2.903, r3 = 3.470, r4 = 5.470,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.083, r2 = 2.983, r3 = 3.117, r4 = 5.117,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.096, r2 = 4.196, r3 = 4.451, r4 = 6.451,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 112
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.030, r2 = 4.030, r3 = 4.200, r4 = 6.200,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 113
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.000, r2 = 3.600, r3 = 3.780, r4 = 5.780,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 114
 &rst  iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.060, r2 = 3.160, r3 = 3.277, r4 = 5.277,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.010, r2 = 3.910, r3 = 4.283, r4 = 6.283,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 116
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.088, r2 = 3.888, r3 = 4.118, r4 = 6.118,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 117
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.098, r2 = 2.698, r3 = 2.919, r4 = 4.919,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.098, r2 = 2.398, r3 = 2.498, r4 = 4.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.038, r2 = 2.638, r3 = 2.785, r4 = 4.785,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 120
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.052, r2 = 3.752, r3 = 4.141, r4 = 6.141,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 121
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.015, r2 = 2.315, r3 = 2.415, r4 = 4.415,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.070, r2 = 2.970, r3 = 3.173, r4 = 5.173,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.030, r2 = 2.930, r3 = 3.127, r4 = 5.127,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 124
# &rst  iat = 19, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
#       r1 = 0.063, r2 = 2.763, r3 = 2.907, r4 = 4.907,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 125
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.011, r2 = 2.611, r3 = 2.746, r4 = 4.746,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 126
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.079, r2 = 3.279, r3 = 3.465, r4 = 5.465,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.025, r2 = 2.625, r3 = 2.769, r4 = 4.769,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.049, r2 = 3.549, r3 = 3.971, r4 = 5.971,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 129
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.252, r3 = 3.551, r4 = 5.551,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 130
# &rst  iat = -1 , 229,
#       igr1 = 268, 269, 270,
#       r1 = 0.026, r2 = 4.526, r3 = 5.147, r4 = 7.147,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
# &rst  iat = -1 , 232,
#       igr1 = 268, 269, 270,
#       r1 = 0.007, r2 = 3.707, r3 = 4.427, r4 = 6.427,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 132
# &rst  iat = -1 , 248,
#       igr1 = 268, 269, 270,
#       r1 = 0.092, r2 = 3.392, r3 = 4.142, r4 = 6.142,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
# &rst  iat = -1 , 249,
#       igr1 = 268, 269, 270,
#       r1 = 0.090, r2 = 3.190, r3 = 3.827, r4 = 6.827,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.051, r2 = 2.451, r3 = 2.643, r4 = 4.643,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.008, r2 = 3.208, r3 = 4.078, r4 = 6.078,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.097, r2 = 3.597, r3 = 4.363, r4 = 6.363,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 137
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.077, r2 = 2.877, r3 = 3.446, r4 = 5.446,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.048, r2 = 2.048, r3 = 2.148, r4 = 4.148,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 139
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.060, r2 = 2.360, r3 = 2.460, r4 = 4.460,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.089, r2 = 3.389, r3 = 4.198, r4 = 6.198,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 141
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.005, r2 = 2.305, r3 = 2.405, r4 = 4.405,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 142
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.049, r2 = 2.649, r3 = 3.367, r4 = 5.367,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.095, r2 = 2.595, r3 = 2.798, r4 = 4.798,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.013, r2 = 3.113, r3 = 3.277, r4 = 5.277,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.015, r2 = 3.815, r3 = 4.119, r4 = 6.119,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 146
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.098, r2 = 4.098, r3 = 4.698, r4 = 6.698,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 147
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.095, r2 = 3.595, r3 = 4.405, r4 = 6.405,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 148
 &rst  iat = 21, 19, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.043, r2 = 3.043, r3 = 3.143, r4 = 5.143,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.052, r2 = 3.652, r3 = 3.958, r4 = 5.958,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 150
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.087, r2 = 4.087, r3 = 4.233, r4 = 6.233,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 151
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.076, r2 = 2.876, r3 = 3.134, r4 = 5.134,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.017, r2 = 2.317, r3 = 2.417, r4 = 4.417,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.058, r2 = 3.858, r3 = 4.177, r4 = 6.177,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 154
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.098, r2 = 2.398, r3 = 2.498, r4 = 4.498,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.088, r2 = 2.888, r3 = 3.425, r4 = 5.425,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 156
# &rst  iat = 23, 21, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
#       r1 = 0.030, r2 = 3.230, r3 = 3.447, r4 = 5.447,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 0.089, r2 = 3.889, r3 = 4.331, r4 = 6.331,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 158
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.003, r2 = 2.503, r3 = 2.603, r4 = 4.603,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 159
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.045, r2 = 3.645, r3 = 3.922, r4 = 5.922,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 160
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.000, r2 = 2.700, r3 = 2.900, r4 = 4.900,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 161
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.038, r2 = 2.638, r3 = 2.779, r4 = 4.779,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 0.095, r2 = 3.195, r3 = 3.428, r4 = 5.428,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.063, r2 = 3.663, r3 = 3.777, r4 = 5.777,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
# &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H8',
#       r1 = 0.060, r2 = 3.660, r3 = 3.776, r4 = 5.776,
#       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 165
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 0.068, r2 = 3.668, r3 = 5.179, r4 = 7.179,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 166
 &rst  iat = 23, 21, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.006, r2 = 3.706, r3 = 3.848, r4 = 5.848,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 167
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.008, r2 = 2.408, r3 = 2.559, r4 = 4.559,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.073, r2 = 3.573, r3 = 4.744, r4 = 6.744,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 169
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 0.047, r2 = 3.147, r3 = 3.537, r4 = 5.537,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 170
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.098, r2 = 4.498, r3 = 4.732, r4 = 6.732,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 171
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.038, r2 = 2.938, r3 = 3.292, r4 = 5.292,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 172
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.058, r2 = 2.158, r3 = 2.258, r4 = 4.258,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 173
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 0.066, r2 = 3.166, r3 = 5.498, r4 = 7.498,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 174
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.060, r2 = 2.360, r3 = 2.460, r4 = 4.460,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 175
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.084, r2 = 3.084, r3 = 3.863, r4 = 5.863,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.082, r2 = 2.282, r3 = 2.382, r4 = 4.382,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 177
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.089, r2 = 2.689, r3 = 3.151, r4 = 5.151,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
 &rst  iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.089, r2 = 2.689, r3 = 2.888, r4 = 4.888,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 179
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.009, r2 = 2.909, r3 = 3.105, r4 = 5.105,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 180
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.079, r2 = 4.179, r3 = 4.466, r4 = 6.466,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 181
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.035, r2 = 3.635, r3 = 3.995, r4 = 5.995,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 182
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.042, r2 = 3.242, r3 = 3.342, r4 = 5.342,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 183
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 0.002, r2 = 3.702, r3 = 4.168, r4 = 6.168,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 184
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.079, r2 = 2.679, r3 = 2.838, r4 = 4.838,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 185
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.027, r2 = 3.427, r3 = 4.143, r4 = 6.143,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 186
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.062, r2 = 3.562, r3 = 3.855, r4 = 5.855,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 187
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 0.039, r2 = 4.339, r3 = 5.948, r4 = 7.948,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 188
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
       r1 = 0.041, r2 = 2.741, r3 = 3.109, r4 = 5.109,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 189
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.058, r2 = 2.458, r3 = 2.558, r4 = 4.558,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 190
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
       r1 = 0.047, r2 = 2.347, r3 = 2.447, r4 = 4.447,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 191
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.089, r2 = 3.189, r3 = 4.304, r4 = 6.304,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 192
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
       r1 = 0.093, r2 = 2.193, r3 = 2.293, r4 = 4.293,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 193
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.052, r2 = 3.152, r3 = 3.468, r4 = 5.468,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 194
 &rst  iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
       r1 = 0.020, r2 = 2.620, r3 = 2.877, r4 = 4.877,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 195
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.000, r2 = 4.000, r3 = 4.455, r4 = 6.455,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 196
# &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
#       r1 = 0.010, r2 = 5.410, r3 = 5.620, r4 = 7.620,
#       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 197
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.045, r2 = 3.545, r3 = 3.980, r4 = 5.980,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 198
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.020, r2 = 4.820, r3 = 5.020, r4 = 7.020,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 199
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.088, r2 = 3.288, r3 = 3.517, r4 = 5.517,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 200
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.094, r2 = 4.694, r3 = 5.981, r4 = 7.981,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 201
 &rst  iat =  6,  4, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.050, r2 = 2.950, r3 = 3.150, r4 = 5.150,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 202
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.030, r2 = 3.530, r3 = 3.730, r4 = 5.730,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 203
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.085, r2 = 4.585, r3 = 4.785, r4 = 6.785,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 204
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.009, r2 = 4.209, r3 = 4.491, r4 = 6.491,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 205
 &rst  iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.090, r2 = 4.290, r3 = 4.945, r4 = 6.945,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 206
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.000, r2 = 4.000, r3 = 4.455, r4 = 6.455,
       rk2 =5.000, rk3 =5.000, &end
# distance constraint number 207
# &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
#       r1 = 0.010, r2 = 5.410, r3 = 5.620, r4 = 7.620,
#       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 208
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
       r1 = 0.045, r2 = 3.545, r3 = 3.980, r4 = 5.980,
       rk2 =7.000, rk3 =7.000, &end
# distance constraint number 209
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.020, r2 = 4.820, r3 = 5.020, r4 = 7.020,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 210
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
       r1 = 0.088, r2 = 3.288, r3 = 3.517, r4 = 5.517,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 211
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 0.094, r2 = 4.694, r3 = 5.981, r4 = 7.981,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 212
 &rst  iat = 19, 17, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.050, r2 = 2.950, r3 = 3.150, r4 = 5.150,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 213
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 0.030, r2 = 3.530, r3 = 3.730, r4 = 5.730,
       rk2 =10.000, rk3 =10.000, &end
# distance constraint number 214
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 0.085, r2 = 4.585, r3 = 4.785, r4 = 6.785,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 215
 &rst  iat = 21, 21, iresid = 1, atnam(1)='H2',atnam(2)='H1''',
       r1 = 0.009, r2 = 4.209, r3 = 4.491, r4 = 6.491,
       rk2 =2.000, rk3 =2.000, &end
# distance constraint number 216
 &rst  iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 0.090, r2 = 4.290, r3 = 4.945, r4 = 6.945,
       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
# sequence: d(CGTACG)2 at 278 K
# sugar torsion C1,C7 , rk2, rk3 = 5 x kdist (10) = 50
 &rst  iat=6,8,9,25,r1=-28.4,r2=-18.4,r3=-8.4,r4=1.6,rk2=50,rk3=50,&end
 &rst  iat=8,9,25,23,r1=13.2,r2=23.2,r3=33.2,r4=43.2,&end
 &rst  iat=9,25,23,6,r1=-46.0,r2=-36.0,r3=-26.0,r4=-16.0,&end
 &rst  iat=25,23,6,8,r1=9.6,r2=19.6,r3=29.6,r4=39.6,&end
 &rst  iat=23,6,8,9,r1=-22.2,r2=-12.2,r3=-2.2,r4=7.8,&end
#
 &rst  iat=195,197,198,214,r1=-28.4,r2=-18.4,r3=-8.4,r4=1.6,&end
 &rst  iat=197,198,214,212,r1=13.2,r2=23.2,r3=33.2,r4=43.2,&end
 &rst  iat=198,214,212,195,r1=-46.0,r2=-36.0,r3=-26.0,r4=-16.0,&end
 &rst  iat=214,212,195,197,r1=9.6,r2=19.6,r3=29.6,r4=39.6,&end
 &rst  iat=212,195,197,198,r1=-22.2,r2=-12.2,r3=-2.2,r4=7.8,&end

# sugar torsion G2,G8
 &rst  iat=36,38,39,58,r1=-41.3,r2=-31.3,r3=-21.3,r4=-11.3,&end
 &rst  iat=38,39,58,56,r1=21.3,r2=31.3,r3=41.3,r4=51.3,&end
 &rst  iat=39,58,56,36,r1=-46.8,r2=-36.8,r3=-26.8,r4=-16.8,&end
 &rst  iat=58,56,36,38,r1=2.9,r2=12.9,r3=22.9,r4=32.9,&end
 &rst  iat=56,36,38,39,r1=-9.9,r2=0.1,r3=10.1,r4=20.1,&end
#
 &rst  iat=225,227,228,247,r1=-41.3,r2=-31.3,r3=-21.3,r4=-11.3,&end
 &rst  iat=227,228,247,245,r1=21.3,r2=31.3,r3=41.3,r4=51.3,&end
 &rst  iat=228,247,245,225,r1=-46.8,r2=-36.8,r3=-26.8,r4=-16.8,&end
 &rst  iat=247,245,225,227,r1=2.9,r2=12.9,r3=22.9,r4=32.9,&end
 &rst  iat=245,225,227,228,r1=-9.9,r2=0.1,r3=10.1,r4=20.1,&end

# sugar torsion T3,T9
 &rst  iat=69,71,72,90,r1=-36.9,r2=-26.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=71,72,90,88,r1=18.5,r2=28.5,r3=38.5,r4=48.5,&end
 &rst  iat=72,90,88,69,r1=-46.4,r2=-36.4,r3=-26.4,r4=-16.4,&end
 &rst  iat=90,88,69,71,r1=5.0,r2=15.0,r3=25.0,r4=35.0,&end
 &rst  iat=88,69,71,72,r1=-14.0,r2=-4.0,r3=6.0,r4=16.0,&end
#
 &rst  iat=258,260,261,279,r1=-36.9,r2=-26.9,r3=-16.9,r4=-6.9,&end
 &rst  iat=260,261,279,277,r1=18.5,r2=28.5,r3=38.5,r4=48.5,&end
 &rst  iat=261,279,277,258,r1=-46.4,r2=-36.4,r3=-26.4,r4=-16.4,&end
 &rst  iat=279,277,258,260,r1=5.0,r2=15.0,r3=25.0,r4=35.0,&end
 &rst  iat=277,258,260,261,r1=-14.0,r2=-4.0,r3=6.0,r4=16.0,&end

# sugar torsion A4,A10
 &rst  iat=101,103,104,122,r1=-46.7,r2=-36.7,r3=-26.7,r4=-16.7,&end
 &rst  iat=103,104,122,120,r1=24.3,r2=34.3,r3=44.3,r4=54.3,&end
 &rst  iat=104,122,120,101,r1=-46.5,r2=-36.5,r3=-26.5,r4=-16.5,&end
 &rst  iat=122,120,101,103,r1=-0.6,r2=9.4,r3=19.4,r4=29.4,&end
 &rst  iat=120,101,103,104,r1=-4.3,r2=5.7,r3=15.7,r4=25.7,&end
#
 &rst  iat=290,292,293,311,r1=-46.7,r2=-36.7,r3=-26.7,r4=-16.7,&end
 &rst  iat=292,293,311,309,r1=24.3,r2=34.3,r3=44.3,r4=54.3,&end
 &rst  iat=293,311,309,290,r1=-46.5,r2=-36.5,r3=-26.5,r4=-16.5,&end
 &rst  iat=311,309,290,292,r1=-0.6,r2=9.4,r3=19.4,r4=29.4,&end
 &rst  iat=309,290,292,293,r1=-4.3,r2=5.7,r3=15.7,r4=25.7,&end

# sugar torsion C5,C11
 &rst  iat=133,135,136,152,r1=-36.4,r2=-26.4,r3=-16.4,r4=-6.4,&end
 &rst  iat=135,136,152,150,r1=18.2,r2=28.2,r3=38.2,r4=48.2,&end
 &rst  iat=136,152,150,133,r1=-46.4,r2=-36.4,r3=-26.4,r4=-16.4,&end
 &rst  iat=152,150,133,135,r1=5.4,r2=15.4,r3=25.4,r4=35.4,&end
 &rst  iat=150,133,135,136,r1=-14.5,r2=-4.5,r3=5.5,r4=15.5,&end
#
 &rst  iat=322,324,325,341,r1=-36.4,r2=-26.4,r3=-16.4,r4=-6.4,&end
 &rst  iat=324,325,341,339,r1=18.2,r2=28.2,r3=38.2,r4=48.2,&end
 &rst  iat=325,341,339,322,r1=-46.4,r2=-36.4,r3=-26.4,r4=-16.4,&end
 &rst  iat=341,339,322,324,r1=5.4,r2=15.4,r3=25.4,r4=35.4,&end
 &rst  iat=339,322,324,325,r1=-14.5,r2=-4.5,r3=5.5,r4=15.5,&end

# sugar torsion G6,G12
 &rst  iat=163,165,166,185,r1=-38.1,r2=-28.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=165,166,185,183,r1=19.5,r2=29.5,r3=39.5,r4=49.5,&end
 &rst  iat=166,185,183,163,r1=-46.9,r2=-36.9,r3=-26.9,r4=-16.9,&end
 &rst  iat=185,183,163,165,r1=4.9,r2=14.9,r3=24.9,r4=34.9,&end
 &rst  iat=183,163,165,166,r1=-13.2,r2=-3.2,r3=6.8,r4=16.8,&end
#
 &rst  iat=352,354,355,374,r1=-38.1,r2=-28.1,r3=-18.1,r4=-8.1,&end
 &rst  iat=354,355,374,372,r1=19.5,r2=29.5,r3=39.5,r4=49.5,&end
 &rst  iat=355,374,372,352,r1=-46.9,r2=-36.9,r3=-26.9,r4=-16.9,&end
 &rst  iat=374,372,352,354,r1=4.9,r2=14.9,r3=24.9,r4=34.9,&end
 &rst  iat=372,352,354,355,r1=-13.2,r2=-3.2,r3=6.8,r4=16.8,&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=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,
       rk2=50,rk3=50,&end
 &rst  iat=6,23,28,29,r1=-177.0,r2=-167.0,r3=-137.0,r4=-127.0,&end
 &rst  iat=213,212,217,218,r1=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,&end
 &rst  iat=195,212,217,218,r1=-177.0,r2=-167.0,r3=-137.0,r4=-127.0,&end
#
# from G2 and G8; C4' and C3'
 &rst  iat=29,32,33,36,r1=149.0,r2=159.0,r3=189.0,r4=199.0,&end
# &rst  iat=29,32,33,36,r1=-199.0,r2=-189.0,r3=-159.0,r4=-149.0,&end
 &rst  iat=36,56,61,62,r1=-199.0,r2=-189.0,r3=-159.0,r4=-149.0,&end
 &rst  iat=57,56,61,62,r1=-76.0,r2=-66.0,r3=-36.0,r4=-26.0,&end
 &rst  iat=218,221,222,225,r1=149.0,r2=159.0,r3=189.0,r4=199.0,&end
# &rst  iat=218,221,222,225,r1=-199.0,r2=-189.0,r3=-159.0,r4=-149.0,&end
 &rst  iat=225,245,250,251,r1=-199.0,r2=-189.0,r3=-159.0,r4=-149.0,&end
 &rst  iat=246,245,250,251,r1=-76.0,r2=-66.0,r3=-36.0,r4=-26.0,&end
#
# from T3 and T9; C4' and C3'
 &rst  iat=62,65,66,69,r1=133.0,r2=143.0,r3=173.0,r4=183.0,&end
# &rst  iat=62,65,66,69,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=69,88,93,94,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=89,88,93,94,r1=-64.0,r2=-54.0,r3=-24.0,r4=-14.0,&end
 &rst  iat=251,254,255,258,r1=133.0,r2=143.0,r3=173.0,r4=183.0,&end
# &rst  iat=251,254,255,258,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=258,277,282,283,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=278,277,282,283,r1=-64.0,r2=-54.0,r3=-24.0,r4=-14.0,&end
#
# from A4 and A10; C4' and C3'
 &rst  iat=94,97,98,101,r1=135.0,r2=145.0,r3=175.0,r4=185.0,&end
# &rst  iat=94,97,98,101,r1=-185.0,r2=-175.0,r3=-145.0,r4=-135.0,&end
 &rst  iat=101,120,125,126,r1=-185.0,r2=-175.0,r3=-145.0,r4=-135.0,&end
 &rst  iat=121,120,125,126,r1=-65.0,r2=-55.0,r3=-25.0,r4=-15.0,&end
 &rst  iat=283,286,287,290,r1=135.0,r2=145.0,r3=175.0,r4=185.0,&end
# &rst  iat=283,286,287,290,r1=-185.0,r2=-175.0,r3=-145.0,r4=-135.0,&end
 &rst  iat=290,309,314,315,r1=-185.0,r2=-175.0,r3=-145.0,r4=-135.0,&end
 &rst  iat=310,309,314,315,r1=-65.0,r2=-55.0,r3=-25.0,r4=-15.0,&end
#
# from C5 and C11; C4' and C3'
# &rst  iat=126,129,130,133,r1=133.0,r2=143.0,r3=173.0,r4=183.0,&end
 &rst  iat=126,129,130,133,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=133,150,155,156,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=151,150,155,156,r1=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,&end
# &rst  iat=315,318,319,322,r1=133.0,r2=143.0,r3=173.0,r4=183.0,&end
 &rst  iat=315,318,319,322,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=322,339,344,345,r1=-183.0,r2=-173.0,r3=-143.0,r4=-133.0,&end
 &rst  iat=340,339,344,345,r1=-60.0,r2=-50.0,r3=-20.0,r4=-10.0,&end
#
# from G6 and G12; C4'
 &rst  iat=156,159,160,163,r1=129.0,r2=139.0,r3=169.0,r4=179.0,
       rk2=50,rk3=50,&end
# &rst  iat=156,159,160,163,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,
#       rk2=50,rk3=50,&end
 &rst  iat=345,348,349,352,r1=129.0,r2=139.0,r3=169.0,r4=179.0,
       rk2=50,rk3=50,&end
# &rst  iat=345,348,349,352,r1=-179.0,r2=-169.0,r3=-139.0,r4=-129.0,
#       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   2.003  -7.057  -2.220
    2   2H5*    C   1          H5'1        C   1   2.198  -8.121  -0.816
    3    H4*    C   1           H4'        C   1   4.192  -6.822  -1.078
    4    H3*    C   1           H3'        C   1   2.797  -6.857   1.338
    5    H1*    C   1           H1'        C   1   4.525  -3.717  -0.301
    6   1H4     C   1          H41         C   1   0.452   1.185  -0.790
    7   2H4     C   1          H42         C   1  -0.881   0.088  -1.089
    8    H5     C   1           H5         C   1  -0.601  -2.377  -1.033
    9    H6     C   1           H6         C   1   1.232  -4.161  -0.740
   10    H      C   1           H          C   1   0.951  -6.640   0.386
   11   1H2*    C   1          H2'1        C   1   1.988  -4.639   1.394
   12   2H2*    C   1          H2'2        C   1   3.632  -4.169   1.758
   13   1H5*    G   2          H5'2        G   2   7.399  -5.303   1.562
   14   2H5*    G   2          H5'1        G   2   8.207  -6.231   2.846
   15    H4*    G   2           H4'        G   2   8.831  -3.680   2.621
   16    H3*    G   2           H3'        G   2   8.469  -5.286   5.189
   17    H1*    G   2           H1'        G   2   7.113  -1.731   4.398
   18    H8     G   2           H8         G   2   4.156  -4.230   4.533
   19    H1     G   2           H1         G   2   2.333   1.667   2.834
   20   1H2     G   2          H21         G   2   4.114   3.104   3.221
   21   2H2     G   2          H22         G   2   5.676   2.468   3.697
   22   1H2*    G   2          H2'1        G   2   6.136  -4.329   5.525
   23   2H2*    G   2          H2'2        G   2   6.916  -3.125   6.220
   24   1H5*    T   3          H5'2        T   3   8.983  -0.741   5.578
   25   2H5*    T   3          H5'1        T   3   9.947  -0.306   6.995
   26    H4*    T   3           H4'        T   3   8.242   1.217   6.691
   27    H3*    T   3           H3'        T   3   8.373   0.040   9.164
   28   1H2*    T   3          H2'1        T   3   6.150  -0.707   8.940
   29   2H2*    T   3          H2'2        T   3   5.728   0.835   9.494
   30    H1*    T   3           H1'        T   3   5.671   1.801   7.289
   31    H3     T   3           H3         T   3   1.309   0.936   6.334
   32   1H5M    T   3          H71         T   3   3.884  -3.820   7.077
   33   2H5M    T   3          H72         T   3   2.478  -3.511   8.120
   34   3H5M    T   3          H73         T   3   2.249  -3.736   6.380
   35    H6     T   3           H6         T   3   5.191  -1.708   7.289
   36   1H5*    A   4          H5'2        A   4   8.251   4.671   8.393
   37   2H5*    A   4          H5'1        A   4   8.715   5.752   9.719
   38    H4*    A   4           H4'        A   4   6.836   6.565   8.174
   39    H3*    A   4           H3'        A   4   6.960   6.822  11.010
   40    H1*    A   4           H1'        A   4   3.801   5.816   8.919
   41    H8     A   4           H8         A   4   5.368   3.142  11.186
   42   1H6     A   4          H61         A   4   0.433  -0.317   9.678
   43   2H6     A   4          H62         A   4   2.013  -0.287  10.445
   44    H2     A   4           H2         A   4  -0.386   4.000   8.635
   45   1H2*    A   4          H2'1        A   4   5.220   5.360  11.650
   46   2H2*    A   4          H2'2        A   4   4.211   6.503  11.135
   47   1H5*    C   5          H5'2        C   5   3.031   7.947   9.703
   48   2H5*    C   5          H5'1        C   5   2.736   9.648  10.040
   49    H4*    C   5           H4'        C   5   0.785   8.799  10.424
   50    H3*    C   5           H3'        C   5   1.837   9.321  12.947
   51    H1*    C   5           H1'        C   5  -0.934   7.100  11.673
   52   1H4     C   5          H41         C   5   0.342   0.858  12.867
   53   2H4     C   5          H42         C   5   2.042   1.214  13.138
   54    H5     C   5           H5         C   5   2.869   3.497  13.261
   55    H6     C   5           H6         C   5   2.260   5.900  12.498
   56   1H2*    C   5          H2'1        C   5   1.230   7.140  14.015
   57   2H2*    C   5          H2'2        C   5  -0.279   7.718  13.703
   58   1H5*    G   6          H5'2        G   6  -2.774   9.892  11.853
   59   2H5*    G   6          H5'1        G   6  -3.449  11.277  12.727
   60    H4*    G   6           H4'        G   6  -5.056   9.380  12.222
   61    H3*    G   6           H3'        G   6  -4.834  10.785  14.692
   62    H1*    G   6           H1'        G   6  -5.466   7.052  14.303
   63    H8     G   6           H8         G   6  -2.194   8.152  15.969
   64    H1     G   6           H1         G   6  -2.587   1.787  15.143
   65   1H2     G   6          H21         G   6  -4.743   1.293  14.460
   66   2H2     G   6          H22         G   6  -5.854   2.585  14.064
   67   1H2*    G   6          H2'1        G   6  -4.232   9.163  16.231
   68   2H2*    G   6          H2'2        G   6  -5.771   8.504  16.010
   69    H      G   6           H          G   6  -6.752  10.502  13.402
   70   1H5*    C   7          H5'2        C   7  -3.069  -6.470  17.343
   71   2H5*    C   7          H5'1        C   7  -3.473  -7.485  15.949
   72    H4*    C   7           H4'        C   7  -5.167  -5.837  16.190
   73    H3*    C   7           H3'        C   7  -3.796  -6.167  13.781
   74    H1*    C   7           H1'        C   7  -4.958  -2.743  15.351
   75   1H4     C   7          H41         C   7  -0.130   1.420  15.729
   76   2H4     C   7          H42         C   7   1.009   0.123  16.034
   77    H5     C   7           H5         C   7   0.324  -2.263  16.026
   78    H6     C   7           H6         C   7  -1.784  -3.722  15.780
   79    H      C   7           H          C   7  -1.444  -5.568  16.202
   80   1H2*    C   7          H2'1        C   7  -2.623  -4.122  13.679
   81   2H2*    C   7          H2'2        C   7  -4.165  -3.386  13.304
   82   1H5*    G   8          H5'2        G   8  -8.060  -3.846  13.515
   83   2H5*    G   8          H5'1        G   8  -9.018  -4.650  12.250
   84    H4*    G   8           H4'        G   8  -9.198  -2.026  12.415
   85    H3*    G   8           H3'        G   8  -9.117  -3.730   9.886
   86    H1*    G   8           H1'        G   8  -7.175  -0.440  10.598
   87    H8     G   8           H8         G   8  -4.686  -3.407  10.528
   88    H1     G   8           H1         G   8  -1.887   2.130  12.104
   89   1H2     G   8          H21         G   8  -3.398   3.841  11.678
   90   2H2     G   8          H22         G   8  -5.045   3.468  11.205
   91   1H2*    G   8          H2'1        G   8  -6.656  -3.192   9.534
   92   2H2*    G   8          H2'2        G   8  -7.222  -1.889   8.808
   93   1H5*    T   9          H5'2        T   9  -8.855   0.825   9.389
   94   2H5*    T   9          H5'1        T   9  -9.733   1.383   7.960
   95    H4*    T   9           H4'        T   9  -7.794   2.603   8.231
   96    H3*    T   9           H3'        T   9  -8.127   1.406   5.787
   97   1H2*    T   9          H2'1        T   9  -6.063   0.298   6.034
   98   2H2*    T   9          H2'2        T   9  -5.386   1.733   5.445
   99    H1*    T   9           H1'        T   9  -5.163   2.727   7.626
  100    H3     T   9           H3         T   9  -1.010   1.158   8.621
  101   1H5M    T   9          H71         T   9  -4.354  -3.109   7.978
  102   2H5M    T   9          H72         T   9  -2.918  -3.067   6.932
  103   3H5M    T   9          H73         T   9  -2.728  -3.287   8.678
  104    H6     T   9           H6         T   9  -5.284  -0.812   7.710
  105   1H5*    A  10          H5'2        A  10  -7.226   5.969   6.445
  106   2H5*    A  10          H5'1        A  10  -7.504   7.078   5.091
  107    H4*    A  10           H4'        A  10  -5.513   7.603   6.619
  108    H3*    A  10           H3'        A  10  -5.597   7.802   3.777
  109    H1*    A  10           H1'        A  10  -2.648   6.336   5.905
  110    H8     A  10           H8         A  10  -4.645   3.906   3.700
  111   1H6     A  10          H61         A  10  -0.365  -0.297   5.309
  112   2H6     A  10          H62         A  10  -1.916  -0.018   4.534
  113    H2     A  10           H2         A  10   1.170   3.844   6.258
  114   1H2*    A  10          H2'1        A  10  -4.125   6.055   3.181
  115   2H2*    A  10          H2'2        A  10  -2.938   7.027   3.672
  116   1H5*    C  11          H5'2        C  11  -1.535   8.295   5.068
  117   2H5*    C  11          H5'1        C  11  -0.961   9.913   4.683
  118    H4*    C  11           H4'        C  11   0.820   8.740   4.334
  119    H3*    C  11           H3'        C  11  -0.130   9.351   1.792
  120    H1*    C  11           H1'        C  11   2.230   6.737   3.153
  121   1H4     C  11          H41         C  11  -0.080   0.773   2.092
  122   2H4     C  11          H42         C  11  -1.693   1.404   1.796
  123    H5     C  11           H5         C  11  -2.121   3.792   1.616
  124    H6     C  11           H6         C  11  -1.117   6.074   2.330
  125   1H2*    C  11          H2'1        C  11   0.113   7.071   0.790
  126   2H2*    C  11          H2'2        C  11   1.703   7.395   1.099
  127   1H5*    G  12          H5'2        G  12   4.520   9.178   2.863
  128   2H5*    G  12          H5'1        G  12   5.407  10.410   1.950
  129    H4*    G  12           H4'        G  12   6.680   8.283   2.491
  130    H3*    G  12           H3'        G  12   6.670   9.650  -0.010
  131    H1*    G  12           H1'        G  12   6.673   5.873   0.462
  132    H8     G  12           H8         G  12   3.618   7.466  -1.220
  133    H1     G  12           H1         G  12   2.932   1.154  -0.196
  134   1H2     G  12          H21         G  12   4.978   0.323   0.499
  135   2H2     G  12          H22         G  12   6.297   1.419   0.847
  136   1H2*    G  12          H2'1        G  12   5.793   8.118  -1.507
  137   2H2*    G  12          H2'2        G  12   7.202   7.215  -1.279
  138    H      G  12           H          G  12   8.386   7.552   0.906