NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
476165 |
1kr8   |
5282 | cing | 1-original | 2 | AMBER | distance | NOE | simple |
################################################################################
#
# NOE distances
# converted by mardi2amber (atomnumbers (iat=...) are in fact residue numbers
# but SANDER 6.0 seems to be happy with the atomnames)
#
# distance constraint number 1
&rst iat = 1, 1, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
r1 = 1.306, r2 = 1.806, r3 = 3.161, r4 = 3.661,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 2
&rst iat = 1, 1, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
r1 = 1.082, r2 = 1.582, r3 = 2.769, r4 = 3.269,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 3
&rst iat = 1, 1, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
r1 = 2.127, r2 = 2.627, r3 = 4.598, r4 = 5.098,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 4
&rst iat = 1, 1, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 2.243, r2 = 2.743, r3 = 4.800, r4 = 5.300,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 5
&rst iat = 1, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H5',
r1 = 3.213, r2 = 3.713, r3 = 6.499, r4 = 6.999,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 6
&rst iat = 1, 1, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
r1 = 1.240, r2 = 1.740, r3 = 3.045, r4 = 3.545,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 7
&rst iat = 1, 1, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
r1 = 1.473, r2 = 1.973, r3 = 3.454, r4 = 3.954,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 8
&rst iat = 1, 1, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 2.190, r2 = 2.690, r3 = 4.708, r4 = 5.208,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 9
&rst iat = 1, 1, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 1.271, r2 = 1.771, r3 = 3.100, r4 = 3.600,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 10
&rst iat = 1, 1, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 1.962, r2 = 2.462, r3 = 4.309, r4 = 4.809,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 11
&rst iat = 1, 1, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 2.757, r2 = 3.257, r3 = 5.700, r4 = 6.200,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 12
&rst iat = 1, 1, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 4.617, r2 = 5.117, r3 = 8.954, r4 = 9.454,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 13
&rst iat = 1, 2, iresid = 1, atnam(1)='H8',atnam(2)='H5',
r1 = 2.490, r2 = 2.990, r3 = 5.233, r4 = 5.733,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 14
&rst iat = 1, 2, iresid = 1, atnam(1)='H8',atnam(2)='H6',
r1 = 2.973, r2 = 3.473, r3 = 6.078, r4 = 6.578,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 15
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
r1 = 1.402, r2 = 1.902, r3 = 3.328, r4 = 3.828,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 16
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
r1 = 2.491, r2 = 2.991, r3 = 5.234, r4 = 5.734,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 17
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 1.889, r2 = 2.389, r3 = 4.180, r4 = 4.680,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 18
&rst iat = 2, 3, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 2.492, r2 = 2.992, r3 = 5.236, r4 = 5.736,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 19
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H2''1',
r1 = 0.900, r2 = 1.400, r3 = 2.450, r4 = 2.950,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 20
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
r1 = 1.582, r2 = 2.082, r3 = 3.644, r4 = 4.144,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 21
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
r1 = 1.502, r2 = 2.002, r3 = 3.504, r4 = 4.004,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 22
&rst iat = 2, 1, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 1.952, r2 = 2.452, r3 = 4.290, r4 = 4.790,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 23
&rst iat = 2, 1, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 2.181, r2 = 2.681, r3 = 4.692, r4 = 5.192,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 24
&rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 2.079, r2 = 2.579, r3 = 4.513, r4 = 5.013,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 25
&rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 1.675, r2 = 2.175, r3 = 3.805, r4 = 4.305,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 26
&rst iat = 2, 1, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 1.270, r2 = 1.770, r3 = 3.097, r4 = 3.597,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 27
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 2.115, r2 = 2.615, r3 = 4.576, r4 = 5.076,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 28
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 1.314, r2 = 1.814, r3 = 3.175, r4 = 3.675,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 29
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 1.594, r2 = 2.094, r3 = 3.664, r4 = 4.164,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 30
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 2.317, r2 = 2.817, r3 = 4.930, r4 = 5.430,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 31
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 3.045, r2 = 3.545, r3 = 6.204, r4 = 6.704,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 32
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H5',
r1 = 0.892, r2 = 1.392, r3 = 2.436, r4 = 2.936,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 33
&rst iat = 3, 3, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
r1 = 1.560, r2 = 2.060, r3 = 3.605, r4 = 4.105,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 34
&rst iat = 3, 3, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
r1 = 1.276, r2 = 1.776, r3 = 3.107, r4 = 3.607,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 35
&rst iat = 3, 3, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 2.304, r2 = 2.804, r3 = 4.907, r4 = 5.407,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 36
&rst iat = 3, 3, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 1.734, r2 = 2.234, r3 = 3.909, r4 = 4.409,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 37
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''1',
r1 = 2.138, r2 = 2.638, r3 = 4.617, r4 = 5.117,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 38
&rst iat = 3, 3, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 2.475, r2 = 2.975, r3 = 5.206, r4 = 5.706,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 39
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 3.343, r2 = 3.843, r3 = 6.725, r4 = 7.225,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 40
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 1.982, r2 = 2.482, r3 = 4.344, r4 = 4.844,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 41
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 1.646, r2 = 2.146, r3 = 3.756, r4 = 4.256,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 42
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 2.892, r2 = 3.392, r3 = 5.936, r4 = 6.436,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 43
&rst iat = 3, 2, iresid = 1, atnam(1)='H8',atnam(2)='H6',
r1 = 2.784, r2 = 3.284, r3 = 5.746, r4 = 6.246,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 44
&rst iat = 3, 3, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 2.317, r2 = 2.817, r3 = 4.929, r4 = 5.429,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 45
&rst iat = 3, 3, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 1.390, r2 = 1.890, r3 = 3.308, r4 = 3.808,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 46
&rst iat = 3, 3, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 1.793, r2 = 2.293, r3 = 4.012, r4 = 4.512,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 47
&rst iat = 3, 3, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 2.510, r2 = 3.010, r3 = 5.268, r4 = 5.768,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 48
&rst iat = 3, 3, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 3.976, r2 = 4.476, r3 = 7.833, r4 = 8.333,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 49
&rst iat = 4, 4, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
r1 = 2.994, r2 = 3.494, r3 = 6.114, r4 = 6.614,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 50
&rst iat = 4, 4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 1.502, r2 = 2.002, r3 = 3.503, r4 = 4.003,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 51
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 1.581, r2 = 2.081, r3 = 3.641, r4 = 4.141,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 52
&rst iat = 4, 3, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 1.714, r2 = 2.214, r3 = 3.875, r4 = 4.375,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 53
&rst iat = 4, 3, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 2.232, r2 = 2.732, r3 = 4.781, r4 = 5.281,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 54
&rst iat = 4, 3, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 1.781, r2 = 2.281, r3 = 3.992, r4 = 4.492,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 55
&rst iat = 4, 3, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 2.951, r2 = 3.451, r3 = 6.039, r4 = 6.539,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 56
&rst iat = 4, 3, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 4.867, r2 = 5.367, r3 = 9.393, r4 = 9.893,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 57
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 2.047, r2 = 2.547, r3 = 4.458, r4 = 4.958,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 58
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 1.268, r2 = 1.768, r3 = 3.094, r4 = 3.594,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 59
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 1.662, r2 = 2.162, r3 = 3.784, r4 = 4.284,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 60
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 2.674, r2 = 3.174, r3 = 5.554, r4 = 6.054,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 61
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 3.599, r2 = 4.099, r3 = 7.173, r4 = 7.673,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 62
&rst iat = 5, 5, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
r1 = 2.737, r2 = 3.237, r3 = 5.665, r4 = 6.165,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 63
&rst iat = 5, 5, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 1.580, r2 = 2.080, r3 = 3.640, r4 = 4.140,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 64
&rst iat = 5, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H1''',
r1 = 2.395, r2 = 2.895, r3 = 5.067, r4 = 5.567,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 65
&rst iat = 5, 5, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 1.508, r2 = 2.008, r3 = 3.514, r4 = 4.014,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 66
&rst iat = 5, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 2.874, r2 = 3.374, r3 = 5.904, r4 = 6.404,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 67
&rst iat = 5, 4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 2.981, r2 = 3.481, r3 = 6.092, r4 = 6.592,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 68
&rst iat = 6, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
r1 = 2.634, r2 = 3.134, r3 = 5.485, r4 = 5.985,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 69
&rst iat = 6, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 2.017, r2 = 2.517, r3 = 4.405, r4 = 4.905,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 70
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 1.831, r2 = 2.331, r3 = 4.080, r4 = 4.580,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 71
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 2.338, r2 = 2.838, r3 = 4.966, r4 = 5.466,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 72
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 2.466, r2 = 2.966, r3 = 5.191, r4 = 5.691,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 73
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 3.755, r2 = 4.255, r3 = 7.447, r4 = 7.947,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 74
&rst iat = 6, 7, iresid = 1, atnam(1)='H8',atnam(2)='H5',
r1 = 2.654, r2 = 3.154, r3 = 5.519, r4 = 6.019,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 75
&rst iat = 6, 7, iresid = 1, atnam(1)='H8',atnam(2)='H6',
r1 = 3.058, r2 = 3.558, r3 = 6.227, r4 = 6.727,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 76
&rst iat = 7, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H1''',
r1 = 2.276, r2 = 2.776, r3 = 4.858, r4 = 5.358,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 77
&rst iat = 7, 7, iresid = 1, atnam(1)='H1''',atnam(2)='H2''1',
r1 = 1.300, r2 = 1.800, r3 = 3.150, r4 = 3.650,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 78
&rst iat = 7, 7, iresid = 1, atnam(1)='H1''',atnam(2)='H2''2',
r1 = 1.104, r2 = 1.604, r3 = 2.807, r4 = 3.307,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 79
&rst iat = 7, 7, iresid = 1, atnam(1)='H1''',atnam(2)='H3''',
r1 = 1.716, r2 = 2.216, r3 = 3.878, r4 = 4.378,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 80
&rst iat = 7, 7, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 2.101, r2 = 2.601, r3 = 4.552, r4 = 5.052,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 81
&rst iat = 7, 7, iresid = 1, atnam(1)='H3''',atnam(2)='H2''1',
r1 = 1.023, r2 = 1.523, r3 = 2.666, r4 = 3.166,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 82
&rst iat = 7, 7, iresid = 1, atnam(1)='H3''',atnam(2)='H2''2',
r1 = 1.133, r2 = 1.633, r3 = 2.858, r4 = 3.358,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 83
&rst iat = 7, 6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 1.756, r2 = 2.256, r3 = 3.948, r4 = 4.448,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 84
&rst iat = 7, 7, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 2.039, r2 = 2.539, r3 = 4.443, r4 = 4.943,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 85
&rst iat = 7, 7, iresid = 1, atnam(1)='H6',atnam(2)='H2''1',
r1 = 1.620, r2 = 2.120, r3 = 3.711, r4 = 4.211,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 86
&rst iat = 7, 7, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 2.263, r2 = 2.763, r3 = 4.836, r4 = 5.336,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 87
&rst iat = 7, 7, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 2.079, r2 = 2.579, r3 = 4.514, r4 = 5.014,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 88
&rst iat = 7, 7, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 3.329, r2 = 3.829, r3 = 6.700, r4 = 7.200,
rk2 =32.000, rk3 =32.000, &end
# distance constraint number 89
&rst iat = 7, 7, iresid = 1, atnam(1)='H6',atnam(2)='H5',
r1 = 0.903, r2 = 1.403, r3 = 2.455, r4 = 2.955,
rk2 =32.000, rk3 =32.000, &end
# end of mardi2amber output
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