NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type subtype subsubtype
11887 1s74 cing 1-original 2 AMBER distance NOE ambi


# Combined conventional and rdc restraints for alphaA structure refinement

# alphaA decamer restraints:  3rd cycle
# included some broad BB restraints in region of lesion
# added endocyclic nu's for C6!

# good RANDMARDI distance restraints (192)
# distance constraint number   1
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.510, r2 = 2.510, r3 = 2.600, r4 = 4.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   2
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.840, r2 = 2.840, r3 = 3.010, r4 = 5.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   3
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.840, r2 = 2.840, r3 = 2.960, r4 = 4.960,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   4
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.370, r2 = 3.370, r3 = 3.880, r4 = 5.880,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   5
 &rst  iat = -1 ,  13, ir6=1,
       igr1 =  49,  50,  51,
       r1 = 1.830, r2 = 3.830, r3 = 3.910, r4 = 5.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   6
 &rst  iat = -1 ,  29,
       igr1 =  49,  50,  51,
       r1 = 1.500, r2 = 3.500, r3 = 3.700, r4 = 5.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   7
 &rst  iat = -1 ,  30,
       igr1 =  49,  50,  51,
       r1 = 1.730, r2 = 3.730, r3 = 4.020, r4 = 6.020,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   8
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.760, r2 = 3.760, r3 = 4.400, r4 = 6.400,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   9
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.850, r2 = 3.850, r3 = 4.490, r4 = 6.490,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  10
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.030, r2 = 2.030, r3 = 2.120, r4 = 4.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  11
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 1.100, r2 = 3.100, r3 = 3.290, r4 = 5.290,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  12
 &rst  iat =  80, -1 ,
       igr2 =  49,  50,  51,
       r1 = 2.500, r2 = 4.500, r3 = 4.880, r4 = 6.880,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  13
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.060, r2 = 2.060, r3 = 2.130, r4 = 4.130,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  14
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
       r1 = 0.920, r2 = 2.920, r3 = 3.150, r4 = 5.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  15
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
       r1 = 0.600, r2 = 2.600, r3 = 2.710, r4 = 4.710,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  16
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.410, r2 = 3.410, r3 = 3.530, r4 = 5.530,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  17
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.640, r2 = 3.640, r3 = 4.000, r4 = 6.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  18
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.450, r2 = 3.450, r3 = 3.630, r4 = 5.630,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  19
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 1.010, r2 = 3.010, r3 = 3.150, r4 = 5.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  20
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 1.550, r2 = 3.550, r3 = 3.720, r4 = 5.720,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  21
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.840, r2 = 2.840, r3 = 2.980, r4 = 4.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  22
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 1.700, r2 = 3.700, r3 = 4.010, r4 = 6.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  23
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.320, r2 = 3.320, r3 = 3.500, r4 = 5.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  24
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 2.400, r2 = 4.400, r3 = 4.920, r4 = 6.920,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  25
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.200, r2 = 3.200, r3 = 3.780, r4 = 5.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  26
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 0.410, r2 = 2.410, r3 = 2.450, r4 = 4.450,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  27
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.640, r2 = 3.640, r3 = 3.980, r4 = 5.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  28
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.220, r2 = 3.220, r3 = 3.400, r4 = 5.400,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  29
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.270, r2 = 2.270, r3 = 2.340, r4 = 4.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  30
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.000, r2 = 4.000, r3 = 4.630, r4 = 6.630,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  31
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.480, r2 = 4.480, r3 = 5.350, r4 = 7.350,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  32
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 1.480, r2 = 3.480, r3 = 3.640, r4 = 5.640,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  33
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.830, r2 = 2.830, r3 = 2.950, r4 = 4.950,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  34
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.700, r2 = 2.700, r3 = 2.770, r4 = 4.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  35
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.660, r2 = 3.660, r3 = 4.270, r4 = 6.270,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  36
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.670, r2 = 3.670, r3 = 4.380, r4 = 6.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  37
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.990, r2 = 3.990, r3 = 4.880, r4 = 6.880,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  38
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.080, r2 = 2.080, r3 = 2.160, r4 = 4.160,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  39
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.860, r2 = 2.860, r3 = 3.500, r4 = 5.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  40
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.070, r2 = 3.070, r3 = 3.170, r4 = 5.170,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  41
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 1.710, r2 = 3.710, r3 = 4.580, r4 = 6.580,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  42
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 1.910, r2 = 3.910, r3 = 4.780, r4 = 6.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  43
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.570, r2 = 2.570, r3 = 2.680, r4 = 4.680,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  44
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.590, r2 = 3.590, r3 = 4.000, r4 = 6.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  45
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.680, r2 = 3.680, r3 = 4.110, r4 = 6.110,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  46
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.580, r2 = 3.580, r3 = 3.970, r4 = 5.970,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  47
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.940, r2 = 2.940, r3 = 3.310, r4 = 5.310,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  48
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.690, r2 = 3.690, r3 = 4.420, r4 = 6.420,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  49
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.010, r2 = 4.010, r3 = 5.090, r4 = 7.090,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  50
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.170, r2 = 4.170, r3 = 4.920, r4 = 6.920,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  51
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.400, r2 = 2.400, r3 = 2.480, r4 = 4.480,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  52
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.340, r2 = 3.340, r3 = 3.460, r4 = 5.460,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  53
 &rst  iat =  9,  8, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.680, r2 = 3.680, r3 = 4.320, r4 = 6.320,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  54
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.180, r2 = 2.180, r3 = 2.230, r4 = 4.230,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  55
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.920, r2 = 2.920, r3 = 3.440, r4 = 5.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  56
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 1.740, r2 = 3.740, r3 = 4.910, r4 = 6.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  57
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.110, r2 = 3.110, r3 = 3.420, r4 = 5.420,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  58
 &rst  iat = 10,  9, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.910, r2 = 2.910, r3 = 3.070, r4 = 5.070,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  59
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.310, r2 = 3.310, r3 = 3.620, r4 = 5.620,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  60
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.150, r2 = 2.150, r3 = 2.300, r4 = 4.300,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  61
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 0.890, r2 = 2.890, r3 = 3.010, r4 = 5.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  62
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.340, r2 = 2.340, r3 = 2.390, r4 = 4.390,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  63
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.740, r2 = 3.740, r3 = 4.120, r4 = 6.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  64
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.100, r2 = 3.100, r3 = 3.280, r4 = 5.280,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  65
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.130, r2 = 2.130, r3 = 2.200, r4 = 4.200,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  66
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.300, r2 = 3.300, r3 = 4.060, r4 = 6.060,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  67
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.180, r2 = 4.180, r3 = 5.400, r4 = 7.400,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  68
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.520, r2 = 3.520, r3 = 4.360, r4 = 6.360,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  69
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.570, r2 = 2.570, r3 = 2.640, r4 = 4.640,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  70
 &rst  iat = -1 , 357,
       igr1 = 393, 394, 395,
       r1 = 1.610, r2 = 3.610, r3 = 3.700, r4 = 5.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  71
 &rst  iat = -1 , 371,
       igr1 = 393, 394, 395,
       r1 = 2.520, r2 = 4.520, r3 = 5.090, r4 = 7.090,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  72
 &rst  iat = -1 , 373,
       igr1 = 393, 394, 395,
       r1 = 1.430, r2 = 3.430, r3 = 3.590, r4 = 5.590,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  73
 &rst  iat = -1 , 374,
       igr1 = 393, 394, 395,
       r1 = 1.380, r2 = 3.380, r3 = 3.480, r4 = 5.480,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  74
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.630, r2 = 3.630, r3 = 4.360, r4 = 6.360,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  75
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.080, r2 = 2.080, r3 = 2.190, r4 = 4.190,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  76
 &rst  iat = 405, -1 ,
       igr2 = 393, 394, 395,
       r1 = 2.210, r2 = 4.210, r3 = 5.440, r4 = 7.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  77
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.070, r2 = 3.070, r3 = 3.890, r4 = 5.890,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  78
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.870, r2 = 2.870, r3 = 3.240, r4 = 5.240,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  79
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.560, r2 = 2.560, r3 = 2.650, r4 = 4.650,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  80
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H5',atnam(2)='H6',
       r1 = 1.610, r2 = 3.610, r3 = 3.840, r4 = 5.840,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  81
 &rst  iat = 424, -1 ,
       igr2 = 393, 394, 395,
       r1 = 2.520, r2 = 4.520, r3 = 4.760, r4 = 6.760,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  82
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.090, r2 = 2.090, r3 = 2.150, r4 = 4.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  83
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 1.540, r2 = 3.540, r3 = 4.350, r4 = 6.350,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  84
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 1.150, r2 = 3.150, r3 = 3.700, r4 = 5.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  85
 &rst  iat = 15, 14, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.760, r2 = 2.760, r3 = 2.950, r4 = 4.950,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  86
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.600, r2 = 3.600, r3 = 4.390, r4 = 6.390,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  87
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.130, r2 = 2.130, r3 = 2.260, r4 = 4.260,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  88
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.990, r2 = 2.990, r3 = 4.050, r4 = 6.050,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  89
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 1.840, r2 = 3.840, r3 = 4.770, r4 = 6.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  90
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.540, r2 = 4.540, r3 = 5.240, r4 = 7.240,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  91
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.220, r2 = 3.220, r3 = 3.770, r4 = 5.770,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  92
 &rst  iat = 16, 15, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.590, r2 = 2.590, r3 = 2.680, r4 = 4.680,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  93
 &rst  iat = -1 , 452,
       igr1 = 488, 489, 490,
       r1 = 1.630, r2 = 3.630, r3 = 3.720, r4 = 5.720,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  94
 &rst  iat = -1 , 466,
       igr1 = 488, 489, 490,
       r1 = 2.740, r2 = 4.740, r3 = 5.160, r4 = 7.160,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  95
 &rst  iat = -1 , 468,
       igr1 = 488, 489, 490,
       r1 = 1.750, r2 = 3.750, r3 = 4.120, r4 = 6.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  96
 &rst  iat = -1 , 469,
       igr1 = 488, 489, 490,
       r1 = 1.850, r2 = 3.850, r3 = 4.210, r4 = 6.210,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  97
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.230, r2 = 2.230, r3 = 2.330, r4 = 4.330,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  98
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 1.610, r2 = 3.610, r3 = 3.930, r4 = 5.930,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  99
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.530, r2 = 3.530, r3 = 4.120, r4 = 6.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 100
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.500, r2 = 3.500, r3 = 3.980, r4 = 5.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 101
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.110, r2 = 3.110, r3 = 3.200, r4 = 5.200,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 102
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
       r1 = 0.520, r2 = 2.520, r3 = 2.600, r4 = 4.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 103
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.590, r2 = 3.590, r3 = 3.940, r4 = 5.940,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 104
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.730, r2 = 3.730, r3 = 4.330, r4 = 6.330,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 105
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.900, r2 = 2.900, r3 = 3.180, r4 = 5.180,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 106
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.760, r2 = 3.760, r3 = 4.440, r4 = 6.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 107
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.200, r2 = 4.200, r3 = 5.250, r4 = 7.250,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 108
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 1.980, r2 = 3.980, r3 = 4.580, r4 = 6.580,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 109
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 0.900, r2 = 2.900, r3 = 3.450, r4 = 5.450,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 110
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
       r1 = 0.390, r2 = 2.390, r3 = 2.480, r4 = 4.480,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 111
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.080, r2 = 3.080, r3 = 3.550, r4 = 5.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 112
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H8',
       r1 = 1.360, r2 = 3.360, r3 = 3.470, r4 = 5.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 113
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
       r1 = 1.140, r2 = 3.140, r3 = 3.850, r4 = 5.850,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 114
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
       r1 = 1.810, r2 = 3.810, r3 = 4.830, r4 = 6.830,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 115
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.520, r2 = 3.520, r3 = 4.240, r4 = 6.240,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 116
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.020, r2 = 3.020, r3 = 3.210, r4 = 5.210,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 117
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.110, r2 = 2.110, r3 = 2.250, r4 = 4.250,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 118
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.320, r2 = 3.320, r3 = 3.470, r4 = 5.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 119
 &rst  iat =  1,  2, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.540, r2 = 3.540, r3 = 3.780, r4 = 5.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 120
 &rst  iat =  10, -1 ,
       igr2 =  49,  50,  51,
       r1 = 2.690, r2 = 4.690, r3 = 5.370, r4 = 7.370,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 121
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.850, r2 = 2.850, r3 = 2.930, r4 = 4.930,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 122
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 1.920, r2 = 3.920, r3 = 4.460, r4 = 6.460,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 123
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.600, r2 = 3.600, r3 = 4.380, r4 = 6.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 124
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.650, r2 = 3.650, r3 = 4.320, r4 = 6.320,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 125
 &rst  iat =  3,  3, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.320, r2 = 3.320, r3 = 3.760, r4 = 5.760,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 126
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.380, r2 = 3.380, r3 = 3.670, r4 = 5.670,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 127
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.600, r2 = 3.600, r3 = 4.040, r4 = 6.040,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 128
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.910, r2 = 3.910, r3 = 4.470, r4 = 6.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 129
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 0.510, r2 = 2.510, r3 = 2.570, r4 = 4.570,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 130
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.990, r2 = 2.990, r3 = 3.070, r4 = 5.070,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 131
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.670, r2 = 4.670, r3 = 5.910, r4 = 7.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 132
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.310, r2 = 3.310, r3 = 3.730, r4 = 5.730,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 133
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 2.080, r2 = 4.080, r3 = 5.040, r4 = 7.040,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 134
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.950, r2 = 2.950, r3 = 3.030, r4 = 5.030,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 135
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.610, r2 = 4.610, r3 = 5.550, r4 = 7.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 136
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.240, r2 = 3.240, r3 = 3.500, r4 = 5.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 137
 &rst  iat =  8,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 1.120, r2 = 3.120, r3 = 3.650, r4 = 5.650,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 138
 &rst  iat =  8,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.240, r2 = 3.240, r3 = 3.790, r4 = 5.790,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 139
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
       r1 = 1.560, r2 = 3.560, r3 = 4.430, r4 = 6.430,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 140
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.400, r2 = 3.400, r3 = 3.620, r4 = 5.620,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 141
 &rst  iat =  9, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.280, r2 = 3.280, r3 = 3.450, r4 = 5.450,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 142
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.730, r2 = 3.730, r3 = 4.610, r4 = 6.610,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 143
 &rst  iat =  9, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.260, r2 = 4.260, r3 = 5.190, r4 = 7.190,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 144
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.480, r2 = 3.480, r3 = 3.860, r4 = 5.860,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 145
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 4.590, r4 = 6.590,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 146
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.100, r2 = 3.100, r3 = 3.190, r4 = 5.190,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 147
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.620, r2 = 3.620, r3 = 3.980, r4 = 5.980,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 148
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
       r1 = 1.740, r2 = 3.740, r3 = 4.140, r4 = 6.140,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 149
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.510, r2 = 3.510, r3 = 3.730, r4 = 5.730,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 150
 &rst  iat = 11, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.920, r2 = 2.920, r3 = 3.020, r4 = 5.020,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 151
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.490, r2 = 4.490, r3 = 5.340, r4 = 7.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 152
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.390, r2 = 3.390, r3 = 3.830, r4 = 5.830,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 153
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.400, r2 = 3.400, r3 = 3.830, r4 = 5.830,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 154
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.420, r2 = 3.420, r3 = 3.890, r4 = 5.890,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 155
 &rst  iat = 12, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.140, r2 = 3.140, r3 = 3.310, r4 = 5.310,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 156
 &rst  iat = 354, -1 ,
       igr2 = 393, 394, 395,
       r1 = 2.260, r2 = 4.260, r3 = 4.780, r4 = 6.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 157
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 0.990, r2 = 2.990, r3 = 3.150, r4 = 5.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 158
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.540, r2 = 3.540, r3 = 4.150, r4 = 6.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 159
 &rst  iat = 13, 13, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.800, r2 = 3.800, r3 = 4.550, r4 = 6.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 160
 &rst  iat = 13, 14, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.580, r2 = 3.580, r3 = 4.020, r4 = 6.020,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 161
 &rst  iat = 14, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.260, r2 = 3.260, r3 = 3.460, r4 = 5.460,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 162
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.500, r2 = 3.500, r3 = 3.850, r4 = 5.850,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 163
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
       r1 = 1.510, r2 = 3.510, r3 = 4.180, r4 = 6.180,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 164
 &rst  iat = 15, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.510, r2 = 3.510, r3 = 3.890, r4 = 5.890,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 165
 &rst  iat = 449, -1 ,
       igr2 = 488, 489, 490,
       r1 = 2.930, r2 = 4.930, r3 = 5.780, r4 = 7.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 166
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.330, r2 = 4.330, r3 = 5.290, r4 = 7.290,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 167
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.300, r2 = 3.300, r3 = 3.810, r4 = 5.810,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 168
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.440, r2 = 3.440, r3 = 4.130, r4 = 6.130,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 169
 &rst  iat = 15, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.990, r2 = 2.990, r3 = 3.120, r4 = 5.120,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 170
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.480, r2 = 3.480, r3 = 3.780, r4 = 5.780,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 171
 &rst  iat = 16, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 1.480, r2 = 3.480, r3 = 3.910, r4 = 5.910,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 172
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 1.020, r2 = 3.020, r3 = 3.090, r4 = 5.090,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 173
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.670, r2 = 3.670, r3 = 4.460, r4 = 6.460,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 174
 &rst  iat = 17, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.290, r2 = 3.290, r3 = 3.690, r4 = 5.690,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 175
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.920, r2 = 2.920, r3 = 3.000, r4 = 5.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 176
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.970, r2 = 3.970, r3 = 4.620, r4 = 6.620,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 177
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.130, r2 = 3.130, r3 = 3.340, r4 = 5.340,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 178
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 1.320, r2 = 3.320, r3 = 3.840, r4 = 5.840,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 179
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.150, r2 = 2.150, r3 = 2.220, r4 = 4.220,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 180
 &rst  iat = 18, 19, iresid = 1, atnam(1)='H8',atnam(2)='H8',
       r1 = 2.450, r2 = 4.450, r3 = 5.470, r4 = 7.470,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 181
 &rst  iat = 18, 18, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
       r1 = 1.800, r2 = 3.800, r3 = 4.160, r4 = 6.160,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 182
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.910, r2 = 2.910, r3 = 2.990, r4 = 4.990,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 183
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.150, r2 = 4.150, r3 = 4.870, r4 = 6.870,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 184
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.720, r2 = 3.720, r3 = 4.530, r4 = 6.530,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 185
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
       r1 = 1.330, r2 = 3.330, r3 = 3.660, r4 = 5.660,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 186
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
       r1 = 0.630, r2 = 2.630, r3 = 2.700, r4 = 4.700,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 187
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H4''',atnam(2)='H6',
       r1 = 2.200, r2 = 4.200, r3 = 5.310, r4 = 7.310,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 188
 &rst  iat =  4,  4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
       r1 = 1.900, r2 = 3.900, r3 = 4.490, r4 = 6.490,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 189
 &rst  iat = 14, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 2.650, r2 = 4.650, r3 = 5.640, r4 = 7.640,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 190
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 2.120, r2 = 4.120, r3 = 4.660, r4 = 6.660,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 191
 &rst  iat =  4,  5, iresid = 1, atnam(1)='H5',atnam(2)='H2',
       r1 = 2.110, r2 = 4.110, r3 = 4.310, r4 = 6.310,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number 192
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
       r1 = 1.150, r2 = 3.150, r3 = 3.290, r4 = 5.290,
       rk2 =25.000, rk3 =25.000, &end

# bad RANDMARDI distance restraints and new 5' region restraints (33)
# distance constraint number   1
 &rst  iat =  5,  4, iresid = 1, atnam(1)='H1''',atnam(2)='H6',
       r1 = 1.810, r2 = 3.810, r3 = 6.170, r4 = 8.170,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   2
 &rst  iat =  61, -1 ,
       igr2 =  49,  50,  51,
       r1 = 2.130, r2 = 4.130, r3 = 6.150, r4 = 8.150,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   3
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.840, r2 = 3.840, r3 = 5.760, r4 = 7.760,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   4
 &rst  iat =  9,  9, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.660, r2 = 3.660, r3 = 5.730, r4 = 7.730,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   5
 &rst  iat = 11, 11, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
       r1 = 1.740, r2 = 3.740, r3 = 5.530, r4 = 7.530,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   6
 &rst  iat =  1,  1, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.650, r2 = 3.650, r3 = 6.350, r4 = 8.350,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   7
 &rst  iat =  2,  2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.440, r2 = 2.440, r3 = 4.830, r4 = 6.830,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   8
 &rst  iat =  62, -1 ,
       igr2 =  49,  50,  51,
       r1 = 2.770, r2 = 4.770, r3 = 6.900, r4 = 8.900,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   9
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 1.140, r2 = 3.140, r3 = 5.140, r4 = 7.140,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  10
 &rst  iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 1.000, r2 = 3.000, r3 = 4.970, r4 = 6.970,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  11
 &rst  iat = 14, 14, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.720, r2 = 2.720, r3 = 4.880, r4 = 6.880,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  12
 &rst  iat = 16, 16, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.730, r2 = 2.730, r3 = 5.640, r4 = 7.640,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  13
 &rst  iat = 501, -1 ,
       igr2 = 488, 489, 490,
       r1 = 2.550, r2 = 4.550, r3 = 6.860, r4 = 8.860,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  14
 &rst  iat = 20, 20, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.900, r2 = 2.900, r3 = 5.380, r4 = 7.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  15
 &rst  iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
       r1 = 1.470, r2 = 3.470, r3 = 5.380, r4 = 7.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  16
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5',atnam(2)='H1''',
       r1 = 1.790, r2 = 3.790, r3 = 6.010, r4 = 8.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  17
 &rst  iat =  2,  1, iresid = 1, atnam(1)='H6',atnam(2)='H8',
       r1 = 2.500, r2 = 4.500, r3 = 6.710, r4 = 8.710,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  18
 &rst  iat =  3,  2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 1.360, r2 = 3.360, r3 = 5.820, r4 = 7.820,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  19
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
       r1 = 2.690, r2 = 4.690, r3 = 6.550, r4 = 8.550,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  20
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
       r1 = 1.660, r2 = 3.660, r3 = 6.750, r4 = 8.750,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  21
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.220, r2 = 4.220, r3 = 6.900, r4 = 8.900,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  22
 &rst  iat =  27, -1 ,
       igr2 =  49,  50,  51,
       r1 = 3.010, r2 = 5.010, r3 = 7.280, r4 = 9.280,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  23
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5''1',atnam(2)='H8',
       r1 = 0.610, r2 = 2.610, r3 = 2.870, r4 = 4.870,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  24
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H5''2',atnam(2)='H8',
       r1 = 1.180, r2 = 3.180, r3 = 4.960, r4 = 6.960,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  25
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H4''',atnam(2)='H8',
       r1 = 1.190, r2 = 3.190, r3 = 3.600, r4 = 5.600,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  26
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H5''1',
       r1 = 1.160, r2 = 3.160, r3 = 3.850, r4 = 5.850,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  27
 &rst  iat =  6,  6, iresid = 1, atnam(1)='H6',atnam(2)='H5''2',
       r1 = 1.090, r2 = 3.090, r3 = 3.750, r4 = 5.750,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  28
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H5''1',atnam(2)='H1''',
       r1 = 1.050, r2 = 3.050, r3 = 3.630, r4 = 5.630,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  29
 &rst  iat =  7,  6, iresid = 1, atnam(1)='H5''1',atnam(2)='H2''2',
       r1 = 0.750, r2 = 2.750, r3 = 4.070, r4 = 6.070,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  30
 &rst  iat =  7,  7, iresid = 1, atnam(1)='H5''1',atnam(2)='H8',
       r1 = 1.850, r2 = 3.850, r3 = 5.380, r4 = 7.380,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  31
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5''1',atnam(2)='H1''',
       r1 = 0.860, r2 = 2.860, r3 = 3.540, r4 = 5.540,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  32
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H5''1',atnam(2)='H8',
       r1 = 1.610, r2 = 3.610, r3 = 4.660, r4 = 6.660,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  33
 &rst  iat =  8,  8, iresid = 1, atnam(1)='H5''2',atnam(2)='H8',
       r1 = 1.480, r2 = 3.480, r3 = 5.010, r4 = 7.010,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  34
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H5''1',atnam(2)='H1''',
       r1 = 1.010, r2 = 3.010, r3 = 3.690, r4 = 5.690,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  35
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''1',atnam(2)='H1''',
       r1 = 1.260, r2 = 3.260, r3 = 4.440, r4 = 6.440,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  36
 &rst  iat =  5,  5, iresid = 1, atnam(1)='H5''2',atnam(2)='H1''',
       r1 = 1.250, r2 = 3.250, r3 = 4.320, r4 = 6.320,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  37
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H5''1',atnam(2)='H8',
       r1 = 1.490, r2 = 3.490, r3 = 5.040, r4 = 7.040,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  38
 &rst  iat = 19, 19, iresid = 1, atnam(1)='H5''2',atnam(2)='H8',
       r1 = 1.500, r2 = 3.500, r3 = 4.860, r4 = 6.860,
       rk2 =25.000, rk3 =25.000, &end

# qualitative restraints from NOESY D2O (sequential; 20) 
# and low (< 33%) RANDMARDI D2O hits (3)
# distance constraint number   1
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   2
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   3
 &rst  iat =  3, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   4
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   5
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   6
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   7
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H5',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   8
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   9
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  10
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  11
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  12
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H2',atnam(2)='H5',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  13
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H8',atnam(2)='H5',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  14
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  15
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  16
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  17
 &rst  iat = 16, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  18
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  19
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  20
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  21
 &rst  iat = 406, -1 ,
       igr2 = 393, 394, 395,
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  22
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5''2',atnam(2)='H1''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  23
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end

# RANDMARDI distances for exchangeables (31)  upper bounds only
# interresidue only!!
# distance constraint number   1
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H41',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.390, r4 = 5.390,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   2
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H42',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.490, r4 = 5.490,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   3
 &rst  iat = 12,  8, iresid = 1, atnam(1)='H1',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.600, r4 = 5.600,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   4
 &rst  iat = 12,  9, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.00, r2 = 2.000, r3 = 2.380, r4 = 4.380,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   5
 &rst  iat = 13,  8, iresid = 1, atnam(1)='H3',atnam(2)='H2',
       r1 = 0.000, r2 = 2.000, r3 = 2.550, r4 = 4.550,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   6
 &rst  iat = 13, 12, iresid = 1, atnam(1)='H3',atnam(2)='H1',
       r1 = 0.00, r2 = 2.000, r3 = 3.480, r4 = 5.480,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   7
 &rst  iat = 14,  6, iresid = 1, atnam(1)='H41',atnam(2)='H42',
       r1 = 0.00, r2 = 2.000, r3 = 3.380, r4 = 5.380,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   8
 &rst  iat = 14,  6, iresid = 1, atnam(1)='H42',atnam(2)='H42',
       r1 = 0.00, r2 = 2.000, r3 = 4.160, r4 = 6.160,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number   9
 &rst  iat = 15,  5, iresid = 1, atnam(1)='H1',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.690, r4 = 5.690,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  10
 &rst  iat = 15,  6, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.00, r2 = 2.000, r3 = 2.470, r4 = 4.470,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  11
 &rst  iat = 15,  6, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 0.00, r2 = 2.000, r3 = 3.730, r4 = 5.730,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  12
 &rst  iat = 17,  5, iresid = 1, atnam(1)='H1',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.470, r4 = 5.470,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  13
 &rst  iat = 18,  2, iresid = 1, atnam(1)='H1',atnam(2)='H3',
       r1 = 0.00, r2 = 2.000, r3 = 3.760, r4 = 5.760,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  14
 &rst  iat = 18,  3, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.00, r2 = 2.000, r3 = 2.400, r4 = 4.400,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  15
 &rst  iat = 18,  3, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 0.00, r2 = 2.000, r3 = 3.780, r4 = 5.780,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  16
 &rst  iat = 18, 17, iresid = 1, atnam(1)='H1',atnam(2)='H1',
       r1 = 0.00, r2 = 2.000, r3 = 3.340, r4 = 5.340,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  17
 &rst  iat = 19,  2, iresid = 1, atnam(1)='H2',atnam(2)='H3',
       r1 = 0.00, r2 = 2.000, r3 = 2.540, r4 = 4.540,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  18
 &rst  iat = 19, 18, iresid = 1, atnam(1)='H2',atnam(2)='H1',
       r1 = 0.00, r2 = 2.000, r3 = 3.290, r4 = 5.290,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  19
 &rst  iat = -1 ,  83,
       igr1 =  49,  50,  51,
       r1 = 0.00, r2 = 2.000, r3 = 5.420, r4 = 7.420,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  20
 &rst  iat = -1 ,  84,
       igr1 =  49,  50,  51,
       r1 = 0.00, r2 = 2.000, r3 = 3.750, r4 = 5.750,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  21
 &rst  iat =  4,  5, iresid = 1, atnam(1)='H41',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.400, r4 = 5.400,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  22
 &rst  iat =  4, 17, iresid = 1, atnam(1)='H41',atnam(2)='H1',
       r1 = 0.00, r2 = 2.000, r3 = 2.450, r4 = 4.450,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  23
 &rst  iat =  4,  5, iresid = 1, atnam(1)='H42',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.630, r4 = 5.630,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  24
 &rst  iat =  4, 17, iresid = 1, atnam(1)='H42',atnam(2)='H1',
       r1 = 0.00, r2 = 2.000, r3 = 3.980, r4 = 5.980,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  25
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H1',atnam(2)='H2',
       r1 = 0.00, r2 = 2.000, r3 = 3.510, r4 = 5.510,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  26
 &rst  iat =  7, 13, iresid = 1, atnam(1)='H1',atnam(2)='H3',
       r1 = 0.00, r2 = 2.000, r3 = 3.590, r4 = 5.590,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  27
 &rst  iat =  7, 14, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.00, r2 = 2.000, r3 = 2.380, r4 = 4.380,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  28
 &rst  iat =  7, 14, iresid = 1, atnam(1)='H1',atnam(2)='H42',
       r1 = 0.00, r2 = 2.000, r3 = 3.930, r4 = 5.930,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  29
 &rst  iat = -1 , 427,
       igr1 = 393, 394, 395,
       r1 = 0.00, r2 = 2.000, r3 = 4.760, r4 = 6.760,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  30
 &rst  iat = -1 , 428,
       igr1 = 393, 394, 395,
       r1 = 0.00, r2 = 2.000, r3 = 3.580, r4 = 5.580,
       rk2 =20.000, rk3 =20.000, &end
# distance constraint number  31
 &rst  iat =  1, 20, iresid = 1, atnam(1)='H1',atnam(2)='H41',
       r1 = 0.00, r2 = 2.000, r3 = 3.240, r4 = 5.240,
       rk2 =20.000, rk3 =20.000, &end


# below are heavy atom W-C base pair restraints
# G-C base pairs: 1-20,18-3,17-4,15-6,7-14,12-9,10-11:
 &rst  iat =  1,  20, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  1,  20, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  1,  20, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  18,  3, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  18,  3, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  18,  3, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  17,  4, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  17,  4, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  17,  4, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  15,  6, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  15,  6, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  15,  6, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  7,  14, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  7,  14, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  7,  14, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  12,  9, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  12,  9, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  12,  9, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  10,  11, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  10,  11, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  10,  11, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end

# A-T base pairs: 19-2,8-13:
 &rst  iat =  19,  2, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  19,  2, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 8,  13, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 8,  13, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Sunday, October 21, 2018 6:58:13 PM CDT (wattos1)