NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
501264 |
2l18   |
cing | 1-original | 2 | AMBER | distance | NOE | ambi |
#
# 45 THR HB 112 PHE HE 2.80 (# 0:26 Unique 2.94, 3.25 A)
&rst
ixpk= 0, nxpk= 26, iat= 678, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89,
rk2=20.0, rk3=20.0, ir6=1, ialtd=1,
igr2=1668,1672,
&end
#
# 0 AMB 26-2:1 112 PHE HE 5.50 (# 1:26 Single Ambig)
&rst
ixpk= 1, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53,
igr1= 664, 665, 664, 665,
igr2=1668,1672,
&end
#
# 0 AMB 26-2:2 112 PHE HE 4.50 (# 2:26 Single Ambig)
&rst
ixpk= 2, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36,
igr1=1554,1555, 680, 681, 682,
igr2=1668,1672,
&end
#
# 65 ILE HA 68 PHE HD 3.50 (# 3:26 Unique 2.70, 5.35 A)
&rst
ixpk= 3, nxpk= 26, iat= 952, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr2=1006,1014,
&end
#
# 68 PHE HB+ 68 PHE HD 3.50 (# 4:26 Unique 2.39, 3.07 A)
&rst
ixpk= 4, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1=1002,1003,
igr2=1006,1014,
&end
#
# 68 PHE HB- 68 PHE HD 3.50 (# 5:26 Unique 2.39, 3.07 A)
&rst
ixpk= 5, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1=1002,1003,
igr2=1006,1014,
&end
#
# 0 AMB 26-2:6 68 PHE HD 3.50 (# 6:26 Single Ambig)
&rst
ixpk= 6, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89,
igr1= 510, 511, 512, 960, 961,
igr2=1006,1014,
&end
#
# 57 ILE HG1- 21 PHE HE 5.50 (# 10:26 Unique 6.33, 7.26 A)
&rst
ixpk= 10, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 855, 856,
igr2= 338, 342,
&end
#
# 96 PHE HB+ 96 PHE HD 3.50 (# 12:26 Unique 2.42, 3.09 A)
&rst
ixpk= 12, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1=1417,1418,
igr2=1421,1429,
&end
#
# 21 PHE HB- 21 PHE HD 3.50 (# 13:26 Unique 2.32, 3.11 A)
&rst
ixpk= 13, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1= 332, 333,
igr2= 336, 344,
&end
#
# 55 ILE QD1 21 PHE HD 3.50 (# 14:26 Unique 2.30, 4.73 A)
&rst
ixpk= 14, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47,
igr1= 827, 828, 829,
igr2= 336, 344,
&end
#
# 6 PHE HB- 6 PHE HD 3.50 (# 15:26 Unique 2.36, 3.08 A)
&rst
ixpk= 15, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1= 102, 103,
igr2= 106, 114,
&end
#
# 91 VAL HA 96 PHE HD 3.50 (# 16:26 Unique 2.40, 3.85 A)
&rst
ixpk= 16, nxpk= 26, iat=1334, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr2=1421,1429,
&end
#
# 96 PHE HB- 96 PHE HD 2.80 (# 17:26 Unique 2.42, 3.09 A)
&rst
ixpk= 17, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28,
igr1=1417,1418,
igr2=1421,1429,
&end
#
# 76 VAL MGY 96 PHE HD 3.50 (# 19:26 Unique 2.15, 6.67 A)
&rst
ixpk= 19, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05,
igr1=1121,1122,1123,1125,1126,1127,
igr2=1421,1429,
&end
#
# 119 VAL MGX 21 PHE HD 2.80 (# 21:26 Unique 2.43, 7.00 A)
&rst
ixpk= 21, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99,
igr1=1786,1787,1788,1790,1791,1792,
igr2= 336, 344,
&end
#
# 0 AMB 26-2:22 21 PHE HD 3.50 (# 22:26 Single Ambig)
&rst
ixpk= 22, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89,
igr1= 755, 756, 757,1800,1801,
igr2= 336, 344,
&end
#
# 21 PHE HA 21 PHE HD 3.50 (# 23:26 Unique 2.11, 3.44 A)
&rst
ixpk= 23, nxpk= 26, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr2= 336, 344,
&end
#
# 21 PHE HB+ 21 PHE HD 3.50 (# 24:26 Unique 2.32, 3.11 A)
&rst
ixpk= 24, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1= 332, 333,
igr2= 336, 344,
&end
#
# 6 PHE HB+ 6 PHE HD 3.50 (# 25:26 Unique 2.36, 3.08 A)
&rst
ixpk= 25, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1= 102, 103,
igr2= 106, 114,
&end
#
# 119 VAL MGY 6 PHE HD 5.50 (# 26:26 Unique 4.85, 7.85 A)
&rst
ixpk= 26, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07,
igr1=1786,1787,1788,1790,1791,1792,
igr2= 106, 114,
&end
#
# 79 LEU MDX 6 PHE HD 3.50 (# 27:26 Unique 2.08, 5.17 A)
&rst
ixpk= 27, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05,
igr1=1170,1171,1172,1174,1175,1176,
igr2= 106, 114,
&end
#
# 98 ASP HB+ 96 PHE HD 5.50 (# 28:26 Unique 4.89, 6.26 A)
&rst
ixpk= 28, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1=1452,1453,
igr2=1421,1429,
&end
#
# 77 ILE HB 6 PHE HD 4.50 (# 29:26 Unique 2.48, 4.08 A)
&rst
ixpk= 29, nxpk= 26, iat=1135, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2= 106, 114,
&end
#
# 32 VAL MGX 6 PHE HD 5.50 (# 30:26 Unique 2.14, 6.17 A)
&rst
ixpk= 30, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07,
igr1= 494, 495, 496, 498, 499, 500,
igr2= 106, 114,
&end
#
# 0 AMB 26-2:31 6 PHE HD 3.50 (# 31:26 Single Ambig)
&rst
ixpk= 31, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89,
igr1= 300, 301, 302,1141,1142,
igr2= 106, 114,
&end
#
# 32 VAL MGY 6 PHE HE 3.50 (# 32:26 Unique 2.10, 5.78 A)
&rst
ixpk= 32, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05,
igr1= 494, 495, 496, 498, 499, 500,
igr2= 108, 112,
&end
#
# 79 LEU MDX 6 PHE HE 4.50 (# 33:26 Unique 3.99, 6.77 A)
&rst
ixpk= 33, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56,
igr1=1170,1171,1172,1174,1175,1176,
igr2= 108, 112,
&end
#
# 123 VAL MGY 6 PHE HE 3.50 (# 34:26 Unique 2.37, 4.59 A)
&rst
ixpk= 34, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05,
igr1=1863,1864,1865,1867,1868,1869,
igr2= 108, 112,
&end
#
# 109 LEU HA 112 PHE HD 3.50 (# 35:26 Unique 2.56, 4.18 A)
&rst
ixpk= 35, nxpk= 26, iat=1610, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr2=1666,1674,
&end
#
# 112 PHE HA 112 PHE HD 3.50 (# 36:26 Unique 2.74, 3.41 A)
&rst
ixpk= 36, nxpk= 26, iat=1660, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr2=1666,1674,
&end
#
# 112 PHE HB+ 112 PHE HD 2.80 (# 37:26 Unique 2.37, 3.07 A)
&rst
ixpk= 37, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28,
igr1=1662,1663,
igr2=1666,1674,
&end
#
# 104 PRO HB- 112 PHE HD 3.50 (# 38:26 Unique 2.97, 4.22 A)
&rst
ixpk= 38, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1=1554,1555,
igr2=1666,1674,
&end
#
# 0 AMB 26-2:39 6 PHE HE 3.50 (# 39:26 Single Ambig)
&rst
ixpk= 39, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69,
igr1= 494, 495, 496, 498, 499, 500,1863,1864,1865,1867,
1868,1869,
igr2= 108, 112,
&end
#
# 22 ALA MB 6 PHE HE 3.50 (# 40:26 Unique 2.47, 4.05 A)
&rst
ixpk= 40, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47,
igr1= 352, 353, 354,
igr2= 108, 112,
&end
#
# 112 PHE HB- 112 PHE HD 2.80 (# 41:26 Unique 2.37, 3.07 A)
&rst
ixpk= 41, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28,
igr1=1662,1663,
igr2=1666,1674,
&end
#
# 0 AMB 26-2:42 112 PHE HD 3.50 (# 42:26 Single Ambig)
&rst
ixpk= 42, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89,
igr1= 290, 291, 292,1584,1585,
igr2=1666,1674,
&end
#
# 98 ASP HB- 96 PHE HE 3.50 (# 45:26 Unique 2.60, 4.41 A)
&rst
ixpk= 45, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1=1452,1453,
igr2=1423,1427,
&end
#
# 105 ASP HA 43 HIS HE1 3.50 (# 46:26 Unique 3.53, 3.57 A)
&rst
ixpk= 46, nxpk= 26, iat=1563, 653, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end
#
# 86 LEU MDY 96 PHE HE 3.50 (# 47:26 Unique 2.27, 5.93 A)
&rst
ixpk= 47, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05,
igr1=1255,1256,1257,1259,1260,1261,
igr2=1423,1427,
&end
#
# 22 ALA MB 6 PHE HZ 3.50 (# 49:26 Unique 2.38, 3.17 A)
&rst
ixpk= 49, nxpk= 26, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95,
igr1= 352, 353, 354,
&end
#
# 123 VAL MGY 6 PHE HZ 3.50 (# 50:26 Unique 2.30, 3.48 A)
&rst
ixpk= 50, nxpk= 26, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47,
igr1=1863,1864,1865,1867,1868,1869,
&end
#
# 123 VAL MGX 6 PHE HZ 3.50 (# 51:26 Unique 2.30, 3.48 A)
&rst
ixpk= 51, nxpk= 26, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47,
igr1=1863,1864,1865,1867,1868,1869,
&end
#
# 88 PRO HG+ 90 TRP HD1 2.80 (# 54:26 Unique 2.07, 2.93 A)
&rst
ixpk= 54, nxpk= 26, iat= -1,1316, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89,
igr1=1283,1284,
&end
#
# 105 ASP HB+ 112 PHE HZ 5.50 (# 56:26 Unique 5.34, 6.14 A)
&rst
ixpk= 56, nxpk= 26, iat= -1,1670, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1565,1566,
&end
#
# 0 AMB 26-2:57 112 PHE HZ 4.50 (# 57:26 Single Ambig)
&rst
ixpk= 57, nxpk= 26, iat= -1,1670, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15,
igr1=1587,1588,1646,
&end
#
# 0 AMB 26-2:58 112 PHE HZ 4.50 (# 58:26 Single Ambig)
&rst
ixpk= 58, nxpk= 26, iat= -1,1670, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97,
igr1=1584,1585,1587,1588, 290, 291, 292,
&end
#
# 68 PHE HB- 73 TYR HE 3.50 (# 61:26 Unique 2.09, 4.60 A)
&rst
ixpk= 61, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1=1002,1003,
igr2=1076,1081,
&end
#
# 68 PHE HB+ 73 TYR HE 3.50 (# 62:26 Unique 2.09, 4.60 A)
&rst
ixpk= 62, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1=1002,1003,
igr2=1076,1081,
&end
#
# 5 MET ME 73 TYR HE 3.50 (# 63:26 Unique 2.86, 4.23 A)
&rst
ixpk= 63, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47,
igr1= 92, 93, 94,
igr2=1076,1081,
&end
#
# 97 GLU HB+ 99 TRP HD1 3.50 (# 64:26 Unique 2.24, 3.00 A)
&rst
ixpk= 64, nxpk= 26, iat= -1,1468, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr1=1437,1438,
&end
#
# 97 GLU HB- 99 TRP HD1 4.50 (# 65:26 Unique 2.24, 3.00 A)
&rst
ixpk= 65, nxpk= 26, iat= -1,1468, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr1=1437,1438,
&end
#
# 33 THR MG2 68 PHE HZ 4.50 (# 70:26 Unique 2.77, 3.51 A)
&rst
ixpk= 70, nxpk= 26, iat= -1,1010, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15,
igr1= 510, 511, 512,
&end
#
# 43 HIS HB- 43 HIS HD2 3.50 (# 73:26 Unique 2.70, 3.34 A)
&rst
ixpk= 73, nxpk= 26, iat= -1, 656, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr1= 647, 648,
&end
#
# 0 AMB 26-2:74 43 HIS HD2 3.50 (# 74:26 Single Ambig)
&rst
ixpk= 74, nxpk= 26, iat= -1, 656, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1= 647, 648, 661, 662,
&end
#
# 0 AMB 26-2:77 99 TRP HZ2 4.50 (# 77:26 Single Ambig)
&rst
ixpk= 77, nxpk= 26, iat= -1,1473, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56,
igr1=1911,1912,1913,1915,1916,1917,1911,1912,1913,1915,
1916,1917,
&end
#
# 77 ILE QD1 99 TRP HZ2 4.50 (# 78:26 Unique 2.90, 4.09 A)
&rst
ixpk= 78, nxpk= 26, iat= -1,1473, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15,
igr1=1144,1145,1146,
&end
#
# 126 LEU HB+ 99 TRP HZ2 3.50 (# 79:26 Unique 2.26, 2.91 A)
&rst
ixpk= 79, nxpk= 26, iat= -1,1473, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr1=1906,1907,
&end
#
# 126 LEU HB- 99 TRP HZ2 2.80 (# 80:26 Unique 2.26, 2.91 A)
&rst
ixpk= 80, nxpk= 26, iat= -1,1473, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89,
igr1=1906,1907,
&end
#
# 68 PHE HB+ 90 TRP HZ2 5.50 (# 81:26 Unique 2.35, 3.95 A)
&rst
ixpk= 81, nxpk= 26, iat= -1,1321, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1002,1003,
&end
#
# 68 PHE HB- 90 TRP HZ2 5.50 (# 82:26 Unique 2.35, 3.95 A)
&rst
ixpk= 82, nxpk= 26, iat= -1,1321, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1002,1003,
&end
#
# 0 AMB 26-2:84 43 HIS HD2 5.50 (# 84:26 Single Ambig)
&rst
ixpk= 84, nxpk= 26, iat= -1, 656, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1573, 643,
&end
#
# 43 HIS HA 43 HIS HD2 5.50 (# 85:26 Unique 2.79, 2.94 A)
&rst
ixpk= 85, nxpk= 26, iat= 645, 656, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 105 ASP HA 43 HIS HD2 5.50 (# 86:26 Unique 3.30, 3.64 A)
&rst
ixpk= 86, nxpk= 26, iat=1563, 656, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 68 PHE HN 68 PHE HD 3.50 (# 88:26 Unique 2.49, 3.82 A)
&rst
ixpk= 88, nxpk= 26, iat= 998, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr2=1006,1014,
&end
#
# 68 PHE HE 68 PHE HD 2.80 (# 89:26 Unique 2.46, 3.73 A)
&rst
ixpk= 89, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28,
igr1=1008,1012,
igr2=1006,1014,
&end
#
# 69 ASN HN 68 PHE HD 4.50 (# 90:26 Unique 3.40, 4.50 A)
&rst
ixpk= 90, nxpk= 26, iat=1018, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2=1006,1014,
&end
#
# 67 ASN HN 68 PHE HD 4.50 (# 91:26 Unique 3.29, 5.15 A)
&rst
ixpk= 91, nxpk= 26, iat= 984, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2=1006,1014,
&end
#
# 0 AMB 26-2:92 96 PHE HD 4.50 (# 92:26 Single Ambig)
&rst
ixpk= 92, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1=1413,1448,
igr2=1421,1429,
&end
#
# 96 PHE HA 96 PHE HD 3.50 (# 93:26 Unique 2.65, 3.55 A)
&rst
ixpk= 93, nxpk= 26, iat=1415, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr2=1421,1429,
&end
#
# 90 TRP HB- 90 TRP HD1 4.50 (# 95:26 Unique 2.55, 2.88 A)
&rst
ixpk= 95, nxpk= 26, iat= -1,1316, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr1=1312,1313,
&end
#
# 0 AMB 26-2:96 90 TRP HD1 3.50 (# 96:26 Single Ambig)
&rst
ixpk= 96, nxpk= 26, iat= -1,1316, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1=1312,1313,1280,1281,
&end
#
# 88 PRO HD+ 90 TRP HD1 4.50 (# 97:26 Unique 3.58, 4.83 A)
&rst
ixpk= 97, nxpk= 26, iat= -1,1316, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr1=1280,1281,
&end
#
# 90 TRP HN 90 TRP HD1 4.50 (# 98:26 Unique 2.25, 3.74 A)
&rst
ixpk= 98, nxpk= 26, iat=1308,1316, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 90 TRP HE1 90 TRP HD1 3.50 (# 99:26 Unique 2.48, 2.52 A)
&rst
ixpk= 99, nxpk= 26, iat=1318,1316, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end
#
# 44 PRO HD- 112 PHE HZ 4.50 (# 101:26 Unique 4.71, 5.61 A)
&rst
ixpk= 101, nxpk= 26, iat= -1,1670, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr1= 661, 662,
&end
#
# 112 PHE HE 112 PHE HZ 4.50 (# 102:26 Unique 2.45, 2.47 A)
&rst
ixpk= 102, nxpk= 26, iat= -1,1670, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr1=1668,1672,
&end
#
# 99 TRP HA 99 TRP HD1 4.50 (# 104:26 Unique 2.39, 2.68 A)
&rst
ixpk= 104, nxpk= 26, iat=1462,1468, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end
#
# 99 TRP HB- 99 TRP HD1 5.50 (# 106:26 Unique 2.50, 3.62 A)
&rst
ixpk= 106, nxpk= 26, iat= -1,1468, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr1=1464,1465,
&end
#
# 45 THR HN 112 PHE HE 4.50 (# 115:26 Unique 4.51, 5.10 A)
&rst
ixpk= 115, nxpk= 26, iat= 674, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2=1668,1672,
&end
#
# 46 ALA HN 112 PHE HE 4.50 (# 116:26 Unique 3.01, 4.81 A)
&rst
ixpk= 116, nxpk= 26, iat= 688, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2=1668,1672,
&end
#
# 0 AMB 26-2:117 112 PHE HE 4.50 (# 117:26 Single Ambig)
&rst
ixpk= 117, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82,
igr1=1670,1666,1674,
igr2=1668,1672,
&end
#
# 43 HIS HE1 112 PHE HE 4.50 (# 118:26 Unique 3.34, 4.22 A)
&rst
ixpk= 118, nxpk= 26, iat= 653, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2=1668,1672,
&end
#
# 43 HIS HB+ 112 PHE HE 5.50 (# 120:26 Unique 3.35, 5.72 A)
&rst
ixpk= 120, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 647, 648,
igr2=1668,1672,
&end
#
# 46 ALA HA 112 PHE HE 5.50 (# 121:26 Unique 2.77, 4.86 A)
&rst
ixpk= 121, nxpk= 26, iat= 690, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2=1668,1672,
&end
#
# 19 GLU HA 6 PHE HD 5.50 (# 122:26 Unique 3.23, 4.93 A)
&rst
ixpk= 122, nxpk= 26, iat= 308, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2= 106, 114,
&end
#
# 6 PHE HA 6 PHE HD 3.50 (# 123:26 Unique 2.81, 3.51 A)
&rst
ixpk= 123, nxpk= 26, iat= 100, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr2= 106, 114,
&end
#
# 6 PHE HE 6 PHE HD 2.80 (# 124:26 Unique 2.48, 3.73 A)
&rst
ixpk= 124, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28,
igr1= 108, 112,
igr2= 106, 114,
&end
#
# 6 PHE HN 6 PHE HD 5.50 (# 125:26 Unique 2.74, 4.02 A)
&rst
ixpk= 125, nxpk= 26, iat= 98, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2= 106, 114,
&end
#
# 0 AMB 26-2:126 21 PHE HE 4.50 (# 126:26 Single Ambig)
&rst
ixpk= 126, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11,
igr1=1806,1807,1806,1807,
igr2= 338, 342,
&end
#
# 116 ARG HG- 21 PHE HE 4.50 (# 127:26 Unique 2.26, 3.98 A)
&rst
ixpk= 127, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1=1739,1740,
igr2= 338, 342,
&end
#
# 52 GLU HB- 21 PHE HE 5.50 (# 128:26 Unique 5.58, 7.60 A)
&rst
ixpk= 128, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 780, 781,
igr2= 338, 342,
&end
#
# 0 AMB 26-2:129 21 PHE HE 5.50 (# 129:26 Single Ambig)
&rst
ixpk= 129, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16,
igr1= 283, 284,1784,
igr2= 338, 342,
&end
#
# 21 PHE HD 21 PHE HE 2.80 (# 131:26 Unique 2.46, 3.72 A)
&rst
ixpk= 131, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28,
igr1= 336, 344,
igr2= 338, 342,
&end
#
# 0 AMB 26-2:132 21 PHE HD 4.50 (# 132:26 Single Ambig)
&rst
ixpk= 132, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89,
igr1=1863,1864,1865,1867,1868,1869,1806,1807,
igr2= 336, 344,
&end
#
# 78 SER HB- 96 PHE HE 4.50 (# 133:26 Unique 2.04, 3.77 A)
&rst
ixpk= 133, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1=1154,1155,
igr2=1423,1427,
&end
#
# 91 VAL HA 96 PHE HE 4.50 (# 134:26 Unique 2.87, 4.53 A)
&rst
ixpk= 134, nxpk= 26, iat=1334, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2=1423,1427,
&end
#
# 0 AMB 26-2:136 6 PHE HZ 4.50 (# 136:26 Single Ambig)
&rst
ixpk= 136, nxpk= 26, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63,
igr1= 300, 301, 302,1141,1142,
&end
#
# 4 VAL MGY 6 PHE HZ 4.50 (# 137:26 Unique 2.47, 4.02 A)
&rst
ixpk= 137, nxpk= 26, iat= -1, 110, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82,
igr1= 71, 72, 73, 75, 76, 77,
&end
#
# 99 TRP HE1 99 TRP HZ2 3.50 (# 150:26 Unique 2.95, 2.97 A)
&rst
ixpk= 150, nxpk= 26, iat=1470,1473, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end
#
# 90 TRP HE1 90 TRP HZ2 3.50 (# 151:26 Unique 2.78, 2.85 A)
&rst
ixpk= 151, nxpk= 26, iat=1318,1321, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end
#
# 126 LEU HN 99 TRP HZ2 5.50 (# 152:26 Unique 3.76, 3.97 A)
&rst
ixpk= 152, nxpk= 26, iat=1902,1473, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 99 TRP HD1 99 TRP HZ2 5.50 (# 153:26 Unique 5.11, 5.13 A)
&rst
ixpk= 153, nxpk= 26, iat=1468,1473, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 73 TYR HE 90 TRP HZ2 4.50 (# 154:26 Unique 4.47, 7.65 A)
&rst
ixpk= 154, nxpk= 26, iat= -1,1321, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr1=1076,1081,
&end
#
# 126 LEU HA 99 TRP HZ2 5.50 (# 155:26 Unique 3.75, 4.71 A)
&rst
ixpk= 155, nxpk= 26, iat=1904,1473, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 123 VAL HA 99 TRP HZ2 5.50 (# 156:26 Unique 3.50, 3.88 A)
&rst
ixpk= 156, nxpk= 26, iat=1859,1473, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 5 MET HB+ 6 PHE HD 5.50 (# 159:26 Unique 5.86, 7.06 A)
&rst
ixpk= 159, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1= 85, 86,
igr2= 106, 114,
&end
#
# 32 VAL HB 6 PHE HD 5.50 (# 160:26 Unique 4.45, 6.26 A)
&rst
ixpk= 160, nxpk= 26, iat= 492, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2= 106, 114,
&end
#
# 77 ILE QG2 6 PHE HD 3.50 (# 161:26 Unique 2.47, 5.30 A)
&rst
ixpk= 161, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47,
igr1=1137,1138,1139,
igr2= 106, 114,
&end
#
# 21 PHE HE 21 PHE HD 2.80 (# 162:26 Unique 2.46, 3.72 A)
&rst
ixpk= 162, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28,
igr1= 338, 342,
igr2= 336, 344,
&end
#
# 21 PHE HN 21 PHE HD 4.50 (# 163:26 Unique 3.10, 3.71 A)
&rst
ixpk= 163, nxpk= 26, iat= 328, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2= 336, 344,
&end
#
# 99 TRP HE1 99 TRP HD1 2.80 (# 167:26 Unique 2.51, 2.54 A)
&rst
ixpk= 167, nxpk= 26, iat=1470,1468, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end
#
# 0 AMB 26-2:168 99 TRP HD1 5.50 (# 168:26 Single Ambig)
&rst
ixpk= 168, nxpk= 26, iat= -1,1468, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1=1843,1844,1440,1441,
&end
#
# 77 ILE QD1 99 TRP HD1 5.50 (# 169:26 Unique 4.12, 5.34 A)
&rst
ixpk= 169, nxpk= 26, iat= -1,1468, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36,
igr1=1144,1145,1146,
&end
#
# 49 MET HG+ 112 PHE HD 3.50 (# 176:26 Unique 2.14, 3.99 A)
&rst
ixpk= 176, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16,
igr1= 734, 735,
igr2=1666,1674,
&end
#
# 112 PHE HZ 43 HIS HE1 2.80 (# 177:26 Unique 2.38, 2.68 A)
&rst
ixpk= 177, nxpk= 26, iat=1670, 653, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end
#
# 0 AMB 26-2:180 6 PHE HE 2.80 (# 180:26 Single Ambig)
&rst
ixpk= 180, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52,
igr1= 110, 106, 114,
igr2= 108, 112,
&end
#
# 73 TYR HE 73 TYR HD 2.80 (# 182:26 Unique 2.45, 3.73 A)
&rst
ixpk= 182, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28,
igr1=1076,1081,
igr2=1074,1083,
&end
#
# 68 PHE HB+ 73 TYR HD 5.50 (# 183:26 Unique 3.81, 5.85 A)
&rst
ixpk= 183, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68,
igr1=1002,1003,
igr2=1074,1083,
&end
#
# 0 AMB 26-2:184 21 PHE HE 4.50 (# 184:26 Single Ambig)
&rst
ixpk= 184, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36,
igr1= 755, 756, 757,1800,1801,
igr2= 338, 342,
&end
#
# 55 ILE QD1 21 PHE HE 4.50 (# 185:26 Unique 2.31, 5.11 A)
&rst
ixpk= 185, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82,
igr1= 827, 828, 829,
igr2= 338, 342,
&end
#
# 3 LYS HB- 73 TYR HD 4.50 (# 187:26 Unique 2.22, 4.29 A)
&rst
ixpk= 187, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1= 47, 48,
igr2=1074,1083,
&end
#
# 0 AMB 26-2:189 73 TYR HE 4.50 (# 189:26 Single Ambig)
&rst
ixpk= 189, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56,
igr1= 50, 51, 88, 89, 53, 54,
igr2=1076,1081,
&end
#
# 69 ASN HD2+ 73 TYR HE 4.50 (# 191:26 Unique 3.40, 6.01 A)
&rst
ixpk= 191, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1=1027,1028,
igr2=1076,1081,
&end
#
# 68 PHE HD 73 TYR HE 2.80 (# 192:26 Unique 2.85, 5.26 A)
&rst
ixpk= 192, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28,
igr1=1006,1014,
igr2=1076,1081,
&end
#
# 0 AMB 26-2:193 73 TYR HE 4.50 (# 193:26 Single Ambig)
&rst
ixpk= 193, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1=1054,1066,
igr2=1076,1081,
&end
#
# 76 VAL HB 96 PHE HD 4.50 (# 194:26 Unique 2.81, 5.54 A)
&rst
ixpk= 194, nxpk= 26, iat=1119, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2=1421,1429,
&end
#
# 72 ASP HA 73 TYR HD 5.50 (# 195:26 Unique 4.65, 5.81 A)
&rst
ixpk= 195, nxpk= 26, iat=1056, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92,
igr2=1074,1083,
&end
#
# 112 PHE HE 43 HIS HE1 4.50 (# 200:26 Unique 3.34, 4.22 A)
&rst
ixpk= 200, nxpk= 26, iat= -1, 653, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr1=1668,1672,
&end
#
# 45 THR HB 43 HIS HE1 5.50 (# 201:26 Unique 3.21, 3.71 A)
&rst
ixpk= 201, nxpk= 26, iat= 678, 653, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
#
# 0 AMB 26-2:203 43 HIS HE1 4.50 (# 203:26 Single Ambig)
&rst
ixpk= 203, nxpk= 26, iat= -1, 653, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63,
igr1= 680, 681, 682,1554,1555,
&end
#
# 112 PHE HN 112 PHE HD 3.50 (# 205:26 Unique 2.69, 3.83 A)
&rst
ixpk= 205, nxpk= 26, iat=1658, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68,
igr2=1666,1674,
&end
#
# 113 ARG HN 112 PHE HD 4.50 (# 206:26 Unique 4.80, 5.07 A)
&rst
ixpk= 206, nxpk= 26, iat=1678, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80,
igr2=1666,1674,
&end
#
# 5 MET ME 90 TRP HZ2 4.50 (# 207:26 Unique 3.77, 5.37 A)
&rst
ixpk= 207, nxpk= 26, iat= -1,1321, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15,
igr1= 92, 93, 94,
&end
#
# 0 AMB 26-2:209 6 PHE HE 3.50 (# 209:26 Single Ambig)
&rst
ixpk= 209, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89,
igr1=1141,1142, 300, 301, 302,
igr2= 108, 112,
&end
#
# 6 PHE HB- 6 PHE HE 4.50 (# 210:26 Unique 4.68, 5.11 A)
&rst
ixpk= 210, nxpk= 26, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42,
igr1= 102, 103,
igr2= 108, 112,
&end
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