NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
501249 | 2l17 | cing | 1-original | 5 | AMBER | distance | NOE | ambi |
# # 33 THR MG2 33 THR HB 2.80 (# 0:25 Unique 2.41, 2.66 A) &rst ixpk= 0, nxpk= 25, iat= -1, 508, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, rk2=20.0, rk3=20.0, ir6=1, ialtd=1, igr1= 510, 511, 512, &end # # 61 THR MG2 61 THR HB 2.80 (# 1:25 Unique 2.32, 2.66 A) &rst ixpk= 1, nxpk= 25, iat= -1, 903, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 905, 906, 907, &end # # 62 SER HN 61 THR HB 3.50 (# 3:25 Unique 1.68, 2.44 A) &rst ixpk= 3, nxpk= 25, iat= 913, 903, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:4 0 AMB 25-1:4 2.80 (# 4:25 Double Ambig) &rst ixpk= 4, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.11, r4= 4.86, igr1= 386, 387, 388, 610, 611, igr2= 384, 903, &end # # 92 THR MG2 92 THR HB 2.80 (# 6:25 Unique 2.31, 2.68 A) &rst ixpk= 6, nxpk= 25, iat= -1,1352, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1354,1355,1356, &end # # 114 THR MG2 114 THR HB 2.80 (# 7:25 Unique 2.37, 2.66 A) &rst ixpk= 7, nxpk= 25, iat= -1,1706, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1708,1709,1710, &end # # 123 VAL MGY 123 VAL HA 2.80 (# 8:25 Unique 2.39, 3.17 A) &rst ixpk= 8, nxpk= 25, iat= -1,1859, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1863,1864,1865,1867,1868,1869, &end # # 123 VAL MGX 123 VAL HA 2.80 (# 9:25 Unique 2.39, 3.17 A) &rst ixpk= 9, nxpk= 25, iat= -1,1859, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1863,1864,1865,1867,1868,1869, &end # # 101 LEU HG 119 VAL HA 3.50 (# 10:25 Unique 2.73, 3.05 A) &rst ixpk= 10, nxpk= 25, iat=1508,1782, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 114 THR MG2 114 THR HA 2.80 (# 11:25 Unique 2.34, 3.11 A) &rst ixpk= 11, nxpk= 25, iat= -1,1704, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1708,1709,1710, &end # # 0 AMB 25-2:12 0 AMB 25-1:12 2.80 (# 12:25 Double Ambig) &rst ixpk= 12, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.44, r4= 6.19, igr1=1722,1723,1724,1726,1727,1728,1722,1723,1724,1726, 1727,1728, 556, 557, 558, 560, 561, 562, igr2=1718, 522, 523, &end # # 111 VAL MGY 111 VAL HA 2.80 (# 13:25 Unique 2.37, 3.12 A) &rst ixpk= 13, nxpk= 25, iat= -1,1644, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1648,1649,1650,1652,1653,1654, &end # # 111 VAL MGX 111 VAL HA 2.80 (# 14:25 Unique 2.37, 3.12 A) &rst ixpk= 14, nxpk= 25, iat= -1,1644, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1648,1649,1650,1652,1653,1654, &end # # 114 THR HB 111 VAL HA 2.80 (# 15:25 Unique 2.25, 2.43 A) &rst ixpk= 15, nxpk= 25, iat=1706,1644, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 45 THR MG2 45 THR HA 2.80 (# 16:25 Unique 2.39, 3.06 A) &rst ixpk= 16, nxpk= 25, iat= -1, 676, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 680, 681, 682, &end # # 48 ALA MB 45 THR HA 2.80 (# 17:25 Unique 2.63, 3.69 A) &rst ixpk= 17, nxpk= 25, iat= -1, 676, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 721, 722, 723, &end # # 24 THR MG2 24 THR HA 2.80 (# 18:25 Unique 2.87, 3.48 A) &rst ixpk= 18, nxpk= 25, iat= -1, 382, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 386, 387, 388, &end # # 44 PRO HB+ 44 PRO HA 2.80 (# 19:25 Unique 2.22, 2.54 A) &rst ixpk= 19, nxpk= 25, iat= -1, 670, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 667, 668, &end # # 47 ILE HB 44 PRO HA 2.80 (# 20:25 Unique 2.14, 2.32 A) &rst ixpk= 20, nxpk= 25, iat= 702, 670, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 47 ILE QD1 44 PRO HA 2.80 (# 21:25 Unique 2.25, 3.65 A) &rst ixpk= 21, nxpk= 25, iat= -1, 670, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 711, 712, 713, &end # # 131 SER HA 131 SER HB+ 2.80 (# 22:25 Unique 2.42, 2.74 A) &rst ixpk= 22, nxpk= 25, iat=1993, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1995,1996, &end # # 0 AMB 25-2:24 127 ILE HA 2.80 (# 24:25 Single Ambig) &rst ixpk= 24, nxpk= 25, iat= -1,1923, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1931,1932,1925, &end # # 130 ILE HG1+ 127 ILE HA 2.80 (# 25:25 Unique 2.16, 2.96 A) &rst ixpk= 25, nxpk= 25, iat= -1,1923, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1982,1983, &end # # 127 ILE HG1+ 127 ILE HA 2.80 (# 26:25 Unique 2.13, 2.43 A) &rst ixpk= 26, nxpk= 25, iat= -1,1923, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1931,1932, &end # # 0 AMB 25-2:27 127 ILE HA 2.80 (# 27:25 Single Ambig) &rst ixpk= 27, nxpk= 25, iat= -1,1923, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1927,1928,1929, 465, 466, 467, &end # # 57 ILE HG1- 47 ILE HA 2.80 (# 28:25 Unique 2.79, 3.13 A) &rst ixpk= 28, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 855, 856, &end # # 47 ILE HG1+ 47 ILE HA 2.80 (# 29:25 Unique 2.29, 3.00 A) &rst ixpk= 29, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 708, 709, &end # # 131 SER HA 131 SER HB- 2.80 (# 31:25 Unique 2.42, 2.74 A) &rst ixpk= 31, nxpk= 25, iat=1993, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1995,1996, &end # # 88 PRO HB+ 88 PRO HA 2.80 (# 33:25 Unique 2.25, 2.67 A) &rst ixpk= 33, nxpk= 25, iat= -1,1289, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1286,1287, &end # # 88 PRO HB- 88 PRO HA 2.80 (# 35:25 Unique 2.25, 2.67 A) &rst ixpk= 35, nxpk= 25, iat= -1,1289, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1286,1287, &end # # 0 AMB 25-2:36 0 AMB 25-1:36 2.80 (# 36:25 Double Ambig) &rst ixpk= 36, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1338,1339,1340,1342,1343,1344,1648,1649,1650,1652, 1653,1654, igr2=1289,1601,1602, &end # # 65 ILE HB 65 ILE HA 2.80 (# 40:25 Unique 2.39, 2.45 A) &rst ixpk= 40, nxpk= 25, iat= 954, 952, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 65 ILE HG1+ 65 ILE HA 2.80 (# 41:25 Unique 2.40, 2.76 A) &rst ixpk= 41, nxpk= 25, iat= -1, 952, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 960, 961, &end # # 21 PHE HD 21 PHE HA 2.80 (# 43:25 Unique 2.02, 3.38 A) &rst ixpk= 43, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 336, 344, &end # # 85 ASN HN 84 VAL HA 2.80 (# 44:25 Unique 2.06, 2.16 A) &rst ixpk= 44, nxpk= 25, iat=1232,1218, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:45 84 VAL HA 2.80 (# 45:25 Single Ambig) &rst ixpk= 45, nxpk= 25, iat= -1,1218, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1222,1223,1224,1226,1227,1228,1222,1223,1224,1226, 1227,1228, &end # # 33 THR HN 32 VAL HA 2.80 (# 46:25 Unique 2.20, 2.27 A) &rst ixpk= 46, nxpk= 25, iat= 504, 490, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 32 VAL MGX 32 VAL HA 2.80 (# 47:25 Unique 2.33, 3.22 A) &rst ixpk= 47, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 494, 495, 496, 498, 499, 500, &end # # 0 AMB 25-2:48 130 ILE HA 3.50 (# 48:25 Single Ambig) &rst ixpk= 48, nxpk= 25, iat= -1,1974, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1972,1991, &end # # 130 ILE HB 130 ILE HA 2.80 (# 49:25 Unique 2.49, 2.69 A) &rst ixpk= 49, nxpk= 25, iat=1976,1974, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 130 ILE QG2 130 ILE HA 2.80 (# 50:25 Unique 2.17, 2.76 A) &rst ixpk= 50, nxpk= 25, iat= -1,1974, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1978,1979,1980, &end # # 57 ILE QG2 57 ILE HA 2.80 (# 52:25 Unique 2.26, 3.05 A) &rst ixpk= 52, nxpk= 25, iat= -1, 847, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 851, 852, 853, &end # # 94 GLU HN 94 GLU HA 2.80 (# 53:25 Unique 2.87, 2.89 A) &rst ixpk= 53, nxpk= 25, iat=1379,1381, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 94 GLU HB+ 94 GLU HA 2.80 (# 54:25 Unique 2.24, 2.64 A) &rst ixpk= 54, nxpk= 25, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1383,1384, &end # # 77 ILE HN 76 VAL HA 2.80 (# 55:25 Unique 2.06, 2.09 A) &rst ixpk= 55, nxpk= 25, iat=1131,1117, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:56 94 GLU HA 2.80 (# 56:25 Single Ambig) &rst ixpk= 56, nxpk= 25, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1383,1384,1386,1387, &end # # 92 THR MG2 92 THR HA 3.50 (# 57:25 Unique 2.36, 3.07 A) &rst ixpk= 57, nxpk= 25, iat= -1,1350, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1354,1355,1356, &end # # 131 SER HN 131 SER HA 2.80 (# 58:25 Unique 2.76, 2.84 A) &rst ixpk= 58, nxpk= 25, iat=1991,1993, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 131 SER HB+ 131 SER HA 2.80 (# 59:25 Unique 2.42, 2.74 A) &rst ixpk= 59, nxpk= 25, iat= -1,1993, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1995,1996, &end # # 131 SER HB- 131 SER HA 2.80 (# 60:25 Unique 2.42, 2.74 A) &rst ixpk= 60, nxpk= 25, iat= -1,1993, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1995,1996, &end # # 55 ILE QG2 55 ILE HA 2.80 (# 61:25 Unique 2.65, 3.36 A) &rst ixpk= 61, nxpk= 25, iat= -1, 816, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 820, 821, 822, &end # # 116 ARG HB- 116 ARG HA 2.80 (# 62:25 Unique 2.18, 2.52 A) &rst ixpk= 62, nxpk= 25, iat= -1,1734, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1736,1737, &end # # 124 GLU HN 124 GLU HA 2.80 (# 63:25 Unique 2.78, 2.81 A) &rst ixpk= 63, nxpk= 25, iat=1873,1875, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:64 124 GLU HA 2.80 (# 64:25 Single Ambig) &rst ixpk= 64, nxpk= 25, iat= -1,1875, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1877,1878,1880,1881, &end # # 0 AMB 25-2:65 124 GLU HA 2.80 (# 65:25 Single Ambig) &rst ixpk= 65, nxpk= 25, iat= -1,1875, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1925,1877,1878, &end # # 0 AMB 25-2:66 124 GLU HA 2.80 (# 66:25 Single Ambig) &rst ixpk= 66, nxpk= 25, iat= -1,1875, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 403, 404, 405, 407, 408, 409,1863,1864,1865,1867, 1868,1869, &end # # 5 MET HN 4 VAL HA 2.80 (# 67:25 Unique 2.30, 2.35 A) &rst ixpk= 67, nxpk= 25, iat= 81, 67, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 75 VAL HB 4 VAL HA 2.80 (# 68:25 Unique 2.34, 2.53 A) &rst ixpk= 68, nxpk= 25, iat=1103, 67, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:69 4 VAL HA 2.80 (# 69:25 Single Ambig) &rst ixpk= 69, nxpk= 25, iat= -1, 67, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 71, 72, 73, 75, 76, 77,1105,1106,1107,1109, 1110,1111, &end # # 4 VAL MGX 4 VAL HA 2.80 (# 70:25 Unique 2.25, 3.15 A) &rst ixpk= 70, nxpk= 25, iat= -1, 67, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 71, 72, 73, 75, 76, 77, &end # # 96 PHE HN 95 ILE HA 2.80 (# 71:25 Unique 2.18, 2.20 A) &rst ixpk= 71, nxpk= 25, iat=1413,1396, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 95 ILE QG2 95 ILE HA 2.80 (# 72:25 Unique 2.63, 3.25 A) &rst ixpk= 72, nxpk= 25, iat= -1,1396, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1400,1401,1402, &end # # 95 ILE HG1+ 95 ILE HA 2.80 (# 73:25 Unique 2.44, 2.82 A) &rst ixpk= 73, nxpk= 25, iat= -1,1396, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1404,1405, &end # # 91 VAL HB 91 VAL HA 2.80 (# 74:25 Unique 2.36, 2.55 A) &rst ixpk= 74, nxpk= 25, iat=1336,1334, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 91 VAL MGY 91 VAL HA 2.80 (# 75:25 Unique 2.35, 3.45 A) &rst ixpk= 75, nxpk= 25, iat= -1,1334, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1338,1339,1340,1342,1343,1344, &end # # 56 ASP HN 55 ILE HA 2.80 (# 76:25 Unique 2.09, 2.19 A) &rst ixpk= 76, nxpk= 25, iat= 833, 816, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:77 75 VAL HA 2.80 (# 77:25 Single Ambig) &rst ixpk= 77, nxpk= 25, iat= -1,1101, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1366,1367,1398, &end # # 76 VAL HN 75 VAL HA 2.80 (# 78:25 Unique 2.12, 2.17 A) &rst ixpk= 78, nxpk= 25, iat=1115,1101, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 75 VAL MGX 75 VAL HA 2.80 (# 79:25 Unique 2.32, 3.13 A) &rst ixpk= 79, nxpk= 25, iat= -1,1101, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1105,1106,1107,1109,1110,1111, &end # # 75 VAL MGY 75 VAL HA 2.80 (# 80:25 Unique 2.32, 3.13 A) &rst ixpk= 80, nxpk= 25, iat= -1,1101, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1105,1106,1107,1109,1110,1111, &end # # 62 SER HN 61 THR HA 2.80 (# 81:25 Unique 2.08, 2.39 A) &rst ixpk= 81, nxpk= 25, iat= 913, 901, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 61 THR MG2 61 THR HA 3.50 (# 82:25 Unique 2.09, 2.94 A) &rst ixpk= 82, nxpk= 25, iat= -1, 901, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 905, 906, 907, &end # # 110 GLU HG+ 110 GLU HA 2.80 (# 83:25 Unique 2.34, 2.85 A) &rst ixpk= 83, nxpk= 25, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1634,1635, &end # # 0 AMB 25-2:84 110 GLU HA 2.80 (# 84:25 Single Ambig) &rst ixpk= 84, nxpk= 25, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1631,1632,1631,1632, &end # # 55 ILE HN 51 GLU HA 2.80 (# 86:25 Unique 2.80, 2.84 A) &rst ixpk= 86, nxpk= 25, iat= 814, 763, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:87 51 GLU HA 2.80 (# 87:25 Single Ambig) &rst ixpk= 87, nxpk= 25, iat= -1, 763, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 765, 766, 768, 769, &end # # 0 AMB 25-2:88 51 GLU HA 2.80 (# 88:25 Single Ambig) &rst ixpk= 88, nxpk= 25, iat= -1, 763, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 765, 766, 768, 769, &end # # 90 TRP HB+ 90 TRP HA 2.80 (# 89:25 Unique 2.37, 2.75 A) &rst ixpk= 89, nxpk= 25, iat= -1,1310, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1312,1313, &end # # 70 ALA MB 90 TRP HA 2.80 (# 90:25 Unique 2.27, 2.72 A) &rst ixpk= 90, nxpk= 25, iat= -1,1310, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1036,1037,1038, &end # # 22 ALA MB 19 GLU HA 2.80 (# 91:25 Unique 2.20, 3.38 A) &rst ixpk= 91, nxpk= 25, iat= -1, 308, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 352, 353, 354, &end # # 32 VAL MGX 19 GLU HA 2.80 (# 92:25 Unique 2.04, 4.11 A) &rst ixpk= 92, nxpk= 25, iat= -1, 308, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 494, 495, 496, 498, 499, 500, &end # # 19 GLU HB+ 19 GLU HA 2.80 (# 93:25 Unique 2.30, 2.77 A) &rst ixpk= 93, nxpk= 25, iat= -1, 308, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 310, 311, &end # # 52 GLU HG- 52 GLU HA 3.50 (# 94:25 Unique 2.47, 3.18 A) &rst ixpk= 94, nxpk= 25, iat= -1, 778, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 783, 784, &end # # 3 LYS HB+ 73 TYR HA 2.80 (# 95:25 Unique 1.99, 2.83 A) &rst ixpk= 95, nxpk= 25, iat= -1,1068, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 47, 48, &end # # 74 ASP HN 73 TYR HA 2.80 (# 96:25 Unique 2.35, 2.47 A) &rst ixpk= 96, nxpk= 25, iat=1087,1068, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 89 GLU HN 89 GLU HA 2.80 (# 97:25 Unique 2.81, 2.84 A) &rst ixpk= 97, nxpk= 25, iat=1293,1295, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 89 GLU HB+ 89 GLU HA 2.80 (# 98:25 Unique 2.26, 2.70 A) &rst ixpk= 98, nxpk= 25, iat= -1,1295, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1297,1298, &end # # 89 GLU HB- 89 GLU HA 2.80 (# 99:25 Unique 2.26, 2.70 A) &rst ixpk= 99, nxpk= 25, iat= -1,1295, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1297,1298, &end # # 31 ALA HN 30 ILE HA 2.80 (# 100:25 Unique 2.16, 2.28 A) &rst ixpk= 100, nxpk= 25, iat= 478, 461, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:101 30 ILE HA 2.80 (# 101:25 Single Ambig) &rst ixpk= 101, nxpk= 25, iat= -1, 461, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 8, 9, 463, &end # # 30 ILE QG2 30 ILE HA 2.80 (# 102:25 Unique 2.15, 3.01 A) &rst ixpk= 102, nxpk= 25, iat= -1, 461, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 465, 466, 467, &end # # 52 GLU HN 52 GLU HA 2.80 (# 103:25 Unique 2.81, 2.83 A) &rst ixpk= 103, nxpk= 25, iat= 776, 778, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 52 GLU HB+ 52 GLU HA 2.80 (# 104:25 Unique 2.34, 2.74 A) &rst ixpk= 104, nxpk= 25, iat= -1, 778, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 780, 781, &end # # 124 GLU HB- 121 GLU HA 2.80 (# 105:25 Unique 2.58, 3.37 A) &rst ixpk= 105, nxpk= 25, iat= -1,1820, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1877,1878, &end # # 121 GLU HN 121 GLU HA 2.80 (# 106:25 Unique 2.83, 2.86 A) &rst ixpk= 106, nxpk= 25, iat=1818,1820, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 124 GLU HB+ 121 GLU HA 2.80 (# 107:25 Unique 2.58, 3.37 A) &rst ixpk= 107, nxpk= 25, iat= -1,1820, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1877,1878, &end # # 66 GLU HN 66 GLU HA 2.80 (# 108:25 Unique 2.79, 2.82 A) &rst ixpk= 108, nxpk= 25, iat= 969, 971, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 66 GLU HG+ 66 GLU HA 3.50 (# 109:25 Unique 2.36, 2.79 A) &rst ixpk= 109, nxpk= 25, iat= -1, 971, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 976, 977, &end # # 66 GLU HB+ 66 GLU HA 2.80 (# 110:25 Unique 2.27, 2.79 A) &rst ixpk= 110, nxpk= 25, iat= -1, 971, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 973, 974, &end # # 23 LYS HN 23 LYS HA 2.80 (# 111:25 Unique 2.85, 2.87 A) &rst ixpk= 111, nxpk= 25, iat= 358, 360, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 23 LYS HB+ 23 LYS HA 2.80 (# 112:25 Unique 2.31, 2.42 A) &rst ixpk= 112, nxpk= 25, iat= -1, 360, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 362, 363, &end # # 118 GLN HN 118 GLN HA 2.80 (# 113:25 Unique 2.84, 2.87 A) &rst ixpk= 113, nxpk= 25, iat=1763,1765, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 122 ARG HG- 122 ARG HA 2.80 (# 114:25 Unique 2.19, 2.97 A) &rst ixpk= 114, nxpk= 25, iat= -1,1835, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1840,1841, &end # # 23 LYS HB- 23 LYS HA 2.80 (# 115:25 Unique 2.31, 2.42 A) &rst ixpk= 115, nxpk= 25, iat= -1, 360, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 362, 363, &end # # 109 LEU HB- 109 LEU HA 2.80 (# 116:25 Unique 2.46, 2.77 A) &rst ixpk= 116, nxpk= 25, iat= -1,1610, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1612,1613, &end # # 118 GLN HG+ 118 GLN HA 2.80 (# 117:25 Unique 2.22, 2.84 A) &rst ixpk= 117, nxpk= 25, iat= -1,1765, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1770,1771, &end # # 118 GLN HG- 118 GLN HA 2.80 (# 118:25 Unique 2.22, 2.84 A) &rst ixpk= 118, nxpk= 25, iat= -1,1765, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1770,1771, &end # # 0 AMB 25-2:119 118 GLN HA 2.80 (# 119:25 Single Ambig) &rst ixpk= 119, nxpk= 25, iat= -1,1765, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1822,1823,1767,1768, &end # # 129 LYS HG+ 129 LYS HA 3.50 (# 120:25 Unique 2.60, 2.82 A) &rst ixpk= 120, nxpk= 25, iat= -1,1952, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1957,1958, &end # # 0 AMB 25-2:121 126 LEU HA 2.80 (# 121:25 Single Ambig) &rst ixpk= 121, nxpk= 25, iat= -1,1904, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1906,1907,1954,1955, &end # # 0 AMB 25-2:122 126 LEU HA 2.80 (# 122:25 Single Ambig) &rst ixpk= 122, nxpk= 25, iat= -1,1904, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1957,1958,1911,1912,1913,1915,1916,1917, &end # # 0 AMB 25-2:123 126 LEU HA 2.80 (# 123:25 Single Ambig) &rst ixpk= 123, nxpk= 25, iat= -1,1904, r1= 0.00, r2= 1.80, r3= 3.87, r4= 4.62, igr1=1909,1911,1912,1913,1915,1916,1917, &end # # 109 LEU MDY 109 LEU HA 2.80 (# 124:25 Unique 2.25, 3.75 A) &rst ixpk= 124, nxpk= 25, iat= -1,1610, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1617,1618,1619,1621,1622,1623, &end # # 129 LYS HN 129 LYS HA 2.80 (# 126:25 Unique 2.86, 2.87 A) &rst ixpk= 126, nxpk= 25, iat=1950,1952, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 129 LYS HB+ 129 LYS HA 2.80 (# 127:25 Unique 2.45, 2.75 A) &rst ixpk= 127, nxpk= 25, iat= -1,1952, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1954,1955, &end # # 0 AMB 25-2:128 0 AMB 25-1:128 2.80 (# 128:25 Double Ambig) &rst ixpk= 128, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 551, 552, 266, 267, igr2= 549, 264, &end # # 0 AMB 25-2:129 0 AMB 25-1:129 2.80 (# 129:25 Double Ambig) &rst ixpk= 129, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.11, r4= 4.86, igr1= 551, 552, 266, 267, 554, igr2= 549, 264, &end # # 37 LEU MDY 37 LEU HA 3.50 (# 130:25 Unique 2.31, 4.44 A) &rst ixpk= 130, nxpk= 25, iat= -1, 549, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 556, 557, 558, 560, 561, 562, &end # # 37 LEU MDX 37 LEU HA 3.50 (# 131:25 Unique 2.31, 4.44 A) &rst ixpk= 131, nxpk= 25, iat= -1, 549, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 556, 557, 558, 560, 561, 562, &end # # 109 LEU HN 108 SER HA 2.80 (# 132:25 Unique 2.33, 2.44 A) &rst ixpk= 132, nxpk= 25, iat=1608,1599, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 69 ASN HN 68 PHE HA 2.80 (# 133:25 Unique 2.31, 2.42 A) &rst ixpk= 133, nxpk= 25, iat=1018,1000, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 29 LYS HB+ 29 LYS HA 2.80 (# 134:25 Unique 2.48, 2.76 A) &rst ixpk= 134, nxpk= 25, iat= -1, 439, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 441, 442, &end # # 0 AMB 25-2:135 29 LYS HA 2.80 (# 135:25 Single Ambig) &rst ixpk= 135, nxpk= 25, iat= -1, 439, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 447, 448, 441, 442, &end # # 29 LYS HG+ 29 LYS HA 2.80 (# 136:25 Unique 2.92, 3.36 A) &rst ixpk= 136, nxpk= 25, iat= -1, 439, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 444, 445, &end # # 25 LEU MDY 25 LEU HA 2.80 (# 137:25 Unique 2.06, 3.79 A) &rst ixpk= 137, nxpk= 25, iat= -1, 396, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 403, 404, 405, 407, 408, 409, &end # # 97 GLU HN 96 PHE HA 2.80 (# 138:25 Unique 2.06, 2.11 A) &rst ixpk= 138, nxpk= 25, iat=1433,1415, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 7 VAL HN 6 PHE HA 2.80 (# 139:25 Unique 2.15, 2.23 A) &rst ixpk= 139, nxpk= 25, iat= 118, 100, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:140 0 AMB 25-1:140 2.80 (# 140:25 Double Ambig) &rst ixpk= 140, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 401, 664, 665, igr2= 396, 645, &end # # 0 AMB 25-2:141 0 AMB 25-1:141 2.80 (# 141:25 Double Ambig) &rst ixpk= 141, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 28, 29, 398, 399, 50, 51, igr2= 23, 396, &end # # 106 GLY HN 105 ASP HA 3.50 (# 142:25 Unique 1.98, 2.20 A) &rst ixpk= 142, nxpk= 25, iat=1573,1563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 105 ASP HB+ 105 ASP HA 2.80 (# 143:25 Unique 2.43, 2.76 A) &rst ixpk= 143, nxpk= 25, iat= -1,1563, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1565,1566, &end # # 103 ASP HN 102 GLU HA 2.80 (# 144:25 Unique 2.06, 2.18 A) &rst ixpk= 144, nxpk= 25, iat=1535,1522, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 102 GLU HG+ 102 GLU HA 2.80 (# 145:25 Unique 2.23, 2.65 A) &rst ixpk= 145, nxpk= 25, iat= -1,1522, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1527,1528, &end # # 35 CYS HB- 35 CYS HA 2.80 (# 146:25 Unique 2.41, 2.55 A) &rst ixpk= 146, nxpk= 25, iat= -1, 531, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 533, 534, &end # # 49 MET ME 49 MET HA 2.80 (# 147:25 Unique 2.00, 3.14 A) &rst ixpk= 147, nxpk= 25, iat= -1, 729, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 738, 739, 740, &end # # 44 PRO HD+ 43 HIS HA 2.80 (# 148:25 Unique 1.99, 2.38 A) &rst ixpk= 148, nxpk= 25, iat= -1, 645, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 661, 662, &end # # 3 LYS HN 2 LYS HA 2.80 (# 149:25 Unique 2.17, 2.23 A) &rst ixpk= 149, nxpk= 25, iat= 43, 23, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 44 PRO HD- 43 HIS HA 2.80 (# 150:25 Unique 1.99, 2.38 A) &rst ixpk= 150, nxpk= 25, iat= -1, 645, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 661, 662, &end # # 74 ASP HB+ 74 ASP HA 2.80 (# 151:25 Unique 2.45, 2.79 A) &rst ixpk= 151, nxpk= 25, iat= -1,1089, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1091,1092, &end # # 0 AMB 25-2:152 74 ASP HA 2.80 (# 152:25 Single Ambig) &rst ixpk= 152, nxpk= 25, iat= -1,1089, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1091,1092,1366,1367, &end # # 125 ASN HN 125 ASN HA 2.80 (# 153:25 Unique 2.84, 2.84 A) &rst ixpk= 153, nxpk= 25, iat=1888,1890, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 125 ASN HB- 125 ASN HA 2.80 (# 154:25 Unique 2.65, 2.85 A) &rst ixpk= 154, nxpk= 25, iat= -1,1890, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1892,1893, &end # # 61 THR HN 60 GLN HA 3.50 (# 155:25 Unique 2.21, 2.82 A) &rst ixpk= 155, nxpk= 25, iat= 899, 884, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 60 GLN HB+ 60 GLN HA 2.80 (# 156:25 Unique 2.24, 2.69 A) &rst ixpk= 156, nxpk= 25, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 886, 887, &end # # 0 AMB 25-2:157 0 AMB 25-1:157 2.80 (# 157:25 Double Ambig) &rst ixpk= 157, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 731, 732, 692, 693, 694, 352, 353, 354, igr2= 690, 350, &end # # 4 VAL HN 3 LYS HA 2.80 (# 158:25 Unique 2.09, 2.12 A) &rst ixpk= 158, nxpk= 25, iat= 65, 45, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 3 LYS HB+ 3 LYS HA 2.80 (# 159:25 Unique 2.30, 2.67 A) &rst ixpk= 159, nxpk= 25, iat= -1, 45, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 47, 48, &end # # 31 ALA MB 3 LYS HA 2.80 (# 160:25 Unique 2.18, 3.30 A) &rst ixpk= 160, nxpk= 25, iat= -1, 45, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 482, 483, 484, &end # # 78 SER HN 77 ILE HA 2.80 (# 161:25 Unique 2.16, 2.26 A) &rst ixpk= 161, nxpk= 25, iat=1150,1133, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 77 ILE HG1+ 77 ILE HA 4.50 (# 162:25 Unique 3.23, 3.54 A) &rst ixpk= 162, nxpk= 25, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1141,1142, &end # # 77 ILE QG2 77 ILE HA 2.80 (# 163:25 Unique 2.53, 3.15 A) &rst ixpk= 163, nxpk= 25, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1137,1138,1139, &end # # 2 LYS HN 1 MET HA 2.80 (# 164:25 Unique 2.52, 2.67 A) &rst ixpk= 164, nxpk= 25, iat= 21, 6, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 1 MET HB+ 1 MET HA 2.80 (# 165:25 Unique 2.46, 2.83 A) &rst ixpk= 165, nxpk= 25, iat= -1, 6, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 8, 9, &end # # 1 MET HB- 1 MET HA 2.80 (# 166:25 Unique 2.46, 2.83 A) &rst ixpk= 166, nxpk= 25, iat= -1, 6, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 8, 9, &end # # 123 VAL MGX 22 ALA HA 2.80 (# 167:25 Unique 2.29, 3.86 A) &rst ixpk= 167, nxpk= 25, iat= -1, 350, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1863,1864,1865,1867,1868,1869, &end # # 127 ILE QD1 22 ALA HA 2.80 (# 168:25 Unique 2.15, 3.00 A) &rst ixpk= 168, nxpk= 25, iat= -1, 350, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1934,1935,1936, &end # # 123 VAL MGY 18 ALA HA 2.80 (# 169:25 Unique 2.12, 4.05 A) &rst ixpk= 169, nxpk= 25, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1863,1864,1865,1867,1868,1869, &end # # 119 VAL MGX 18 ALA HA 2.80 (# 170:25 Unique 2.17, 3.99 A) &rst ixpk= 170, nxpk= 25, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1786,1787,1788,1790,1791,1792, &end # # 18 ALA MB 18 ALA HA 2.80 (# 171:25 Unique 2.45, 2.72 A) &rst ixpk= 171, nxpk= 25, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 300, 301, 302, &end # # 48 ALA MB 48 ALA HA 2.80 (# 172:25 Unique 2.42, 2.65 A) &rst ixpk= 172, nxpk= 25, iat= -1, 719, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 721, 722, 723, &end # # 0 AMB 25-2:173 0 AMB 25-1:173 2.80 (# 173:25 Double Ambig) &rst ixpk= 173, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 765, 766,1058,1059, igr2= 719,1056, &end # # 72 ASP HN 0 AMB 25-1:174 2.80 (# 174:25 Single Ambig) &rst ixpk= 174, nxpk= 25, iat=1054, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1056,1044, &end # # 72 ASP HB+ 72 ASP HA 2.80 (# 175:25 Unique 2.46, 2.76 A) &rst ixpk= 175, nxpk= 25, iat= -1,1056, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1058,1059, &end # # 71 ASP HN 71 ASP HA 2.80 (# 176:25 Unique 2.80, 2.81 A) &rst ixpk= 176, nxpk= 25, iat=1042,1044, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 93 GLN HE2- 71 ASP HA 2.80 (# 177:25 Unique 2.19, 2.56 A) &rst ixpk= 177, nxpk= 25, iat= -1,1044, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1374,1375, &end # # 71 ASP HB+ 71 ASP HA 2.80 (# 178:25 Unique 2.26, 2.71 A) &rst ixpk= 178, nxpk= 25, iat= -1,1044, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1046,1047, &end # # 71 ASP HB- 71 ASP HA 2.80 (# 179:25 Unique 2.26, 2.71 A) &rst ixpk= 179, nxpk= 25, iat= -1,1044, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1046,1047, &end # # 98 ASP HN 97 GLU HA 2.80 (# 180:25 Unique 2.32, 2.39 A) &rst ixpk= 180, nxpk= 25, iat=1448,1435, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:181 97 GLU HA 3.50 (# 181:25 Single Ambig) &rst ixpk= 181, nxpk= 25, iat= -1,1435, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1440,1441,1437,1438, &end # # 128 ALA HN 128 ALA HA 2.80 (# 182:25 Unique 2.81, 2.81 A) &rst ixpk= 182, nxpk= 25, iat=1940,1942, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 128 ALA MB 128 ALA HA 2.80 (# 183:25 Unique 2.44, 2.68 A) &rst ixpk= 183, nxpk= 25, iat= -1,1942, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1944,1945,1946, &end # # 70 ALA MB 70 ALA HA 2.80 (# 184:25 Unique 2.26, 2.62 A) &rst ixpk= 184, nxpk= 25, iat= -1,1034, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1036,1037,1038, &end # # 39 SER HN 38 GLU HA 3.50 (# 185:25 Unique 2.06, 2.92 A) &rst ixpk= 185, nxpk= 25, iat= 581, 568, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 38 GLU HB- 38 GLU HA 2.80 (# 187:25 Unique 2.24, 2.62 A) &rst ixpk= 187, nxpk= 25, iat= -1, 568, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 570, 571, &end # # 27 ALA HN 27 ALA HA 2.80 (# 188:25 Unique 2.79, 2.81 A) &rst ixpk= 188, nxpk= 25, iat= 420, 422, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 27 ALA MB 27 ALA HA 2.80 (# 189:25 Unique 2.45, 2.68 A) &rst ixpk= 189, nxpk= 25, iat= -1, 422, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 424, 425, 426, &end # # 94 GLU HN 93 GLN HA 2.80 (# 190:25 Unique 2.20, 2.35 A) &rst ixpk= 190, nxpk= 25, iat=1379,1364, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 93 GLN HB+ 93 GLN HA 2.80 (# 191:25 Unique 2.40, 2.74 A) &rst ixpk= 191, nxpk= 25, iat= -1,1364, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1366,1367, &end # # 67 ASN HB+ 67 ASN HA 2.80 (# 193:25 Unique 2.18, 2.50 A) &rst ixpk= 193, nxpk= 25, iat= -1, 986, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 988, 989, &end # # 87 PRO HD+ 86 LEU HA 2.80 (# 194:25 Unique 2.18, 2.39 A) &rst ixpk= 194, nxpk= 25, iat= -1,1248, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1266,1267, &end # # 87 PRO HD- 86 LEU HA 2.80 (# 195:25 Unique 2.18, 2.39 A) &rst ixpk= 195, nxpk= 25, iat= -1,1248, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1266,1267, &end # # 86 LEU MDX 86 LEU HA 3.50 (# 196:25 Unique 2.16, 3.84 A) &rst ixpk= 196, nxpk= 25, iat= -1,1248, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1255,1256,1257,1259,1260,1261, &end # # 102 GLU HN 101 LEU HA 2.80 (# 197:25 Unique 2.09, 2.49 A) &rst ixpk= 197, nxpk= 25, iat=1520,1503, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 101 LEU HB+ 101 LEU HA 2.80 (# 198:25 Unique 2.47, 2.84 A) &rst ixpk= 198, nxpk= 25, iat= -1,1503, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1505,1506, &end # # 101 LEU MDX 101 LEU HA 3.50 (# 199:25 Unique 2.17, 3.29 A) &rst ixpk= 199, nxpk= 25, iat= -1,1503, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1510,1511,1512,1514,1515,1516, &end # # 6 PHE HN 5 MET HA 2.80 (# 200:25 Unique 2.11, 2.19 A) &rst ixpk= 200, nxpk= 25, iat= 98, 83, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 86 LEU HN 85 ASN HA 3.50 (# 201:25 Unique 2.19, 2.28 A) &rst ixpk= 201, nxpk= 25, iat=1246,1234, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 70 ALA HN 69 ASN HA 2.80 (# 203:25 Unique 2.27, 2.31 A) &rst ixpk= 203, nxpk= 25, iat=1032,1020, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 69 ASN HB+ 69 ASN HA 2.80 (# 204:25 Unique 2.30, 2.56 A) &rst ixpk= 204, nxpk= 25, iat= -1,1020, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1022,1023, &end # # 69 ASN HB- 69 ASN HA 2.80 (# 205:25 Unique 2.30, 2.56 A) &rst ixpk= 205, nxpk= 25, iat= -1,1020, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1022,1023, &end # # 43 HIS HA 44 PRO HD+ 2.80 (# 206:25 Unique 1.99, 2.38 A) &rst ixpk= 206, nxpk= 25, iat= 645, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 661, 662, &end # # 31 ALA MB 31 ALA HA 2.80 (# 209:25 Unique 2.43, 2.68 A) &rst ixpk= 209, nxpk= 25, iat= -1, 480, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 482, 483, 484, &end # # 0 AMB 25-2:210 0 AMB 25-1:210 2.80 (# 210:25 Double Ambig) &rst ixpk= 210, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1272,1273,1283,1284, igr2=1280,1281,1280,1281, &end # # 104 PRO HD+ 103 ASP HA 2.80 (# 211:25 Unique 1.90, 2.46 A) &rst ixpk= 211, nxpk= 25, iat= -1,1537, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1548,1549, &end # # 104 PRO HD- 103 ASP HA 2.80 (# 212:25 Unique 1.90, 2.46 A) &rst ixpk= 212, nxpk= 25, iat= -1,1537, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1548,1549, &end # # 57 ILE QG2 20 GLY HA+ 2.80 (# 219:25 Unique 2.56, 3.38 A) &rst ixpk= 219, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 851, 852, 853, igr2= 323, 324, &end # # 0 AMB 25-2:220 0 AMB 25-1:220 2.80 (# 220:25 Double Ambig) &rst ixpk= 220, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1756,1763, igr2=1758,1759,1758,1759, &end # # 0 AMB 25-2:222 117 GLY HA- 2.80 (# 222:25 Single Ambig) &rst ixpk= 222, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1756,1763, igr2=1758,1759, &end # # 54 GLY HN 54 GLY HA+ 2.80 (# 224:25 Unique 2.25, 2.56 A) &rst ixpk= 224, nxpk= 25, iat= 807, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 809, 810, &end # # 54 GLY HN 54 GLY HA- 2.80 (# 226:25 Unique 2.25, 2.56 A) &rst ixpk= 226, nxpk= 25, iat= 807, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 809, 810, &end # # 26 GLY HN 26 GLY HA+ 2.80 (# 233:25 Unique 2.24, 2.60 A) &rst ixpk= 233, nxpk= 25, iat= 413, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 415, 416, &end # # 0 AMB 25-2:235 0 AMB 25-1:235 2.80 (# 235:25 Double Ambig) &rst ixpk= 235, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 472, 473, 474,1934,1935,1936, igr2= 415, 416, 415, 416, &end # # 26 GLY HN 26 GLY HA- 2.80 (# 236:25 Unique 2.24, 2.60 A) &rst ixpk= 236, nxpk= 25, iat= 413, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 415, 416, &end # # 0 AMB 25-2:238 26 GLY HA- 2.80 (# 238:25 Single Ambig) &rst ixpk= 238, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 472, 473, 474,1934,1935,1936, igr2= 415, 416, &end # # 74 ASP HA 74 ASP HB+ 2.80 (# 239:25 Unique 2.45, 2.79 A) &rst ixpk= 239, nxpk= 25, iat=1089, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1091,1092, &end # # 10 ARG HG- 10 ARG HD+ 2.80 (# 248:25 Unique 2.25, 2.68 A) &rst ixpk= 248, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 174, 175, igr2= 177, 178, &end # # 41 ARG HB- 41 ARG HD+ 2.80 (# 250:25 Unique 2.18, 3.29 A) &rst ixpk= 250, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 607, 608, igr2= 613, 614, &end # # 41 ARG HB+ 41 ARG HD+ 2.80 (# 251:25 Unique 2.18, 3.29 A) &rst ixpk= 251, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 607, 608, igr2= 613, 614, &end # # 41 ARG HG+ 41 ARG HD+ 2.80 (# 252:25 Unique 2.24, 2.71 A) &rst ixpk= 252, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 610, 611, igr2= 613, 614, &end # # 31 ALA HN 30 ILE HB 2.80 (# 257:25 Unique 2.14, 2.43 A) &rst ixpk= 257, nxpk= 25, iat= 478, 463, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 30 ILE HA 30 ILE HB 2.80 (# 258:25 Unique 2.44, 2.49 A) &rst ixpk= 258, nxpk= 25, iat= 461, 463, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:260 0 AMB 25-1:260 3.50 (# 260:25 Double Ambig) &rst ixpk= 260, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 441, 442, 447, 448, igr2= 34, 35, 34, 35, &end # # 2 LYS HG- 2 LYS HE+ 2.80 (# 261:25 Unique 2.44, 3.51 A) &rst ixpk= 261, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 28, 29, igr2= 34, 35, &end # # 0 AMB 25-2:264 0 AMB 25-1:264 2.80 (# 264:25 Double Ambig) &rst ixpk= 264, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.88, r4= 5.63, igr1=1911,1912,1913,1915,1916,1917,1909, igr2=1906,1907,1906,1907, &end # # 0 AMB 25-2:267 0 AMB 25-1:267 2.80 (# 267:25 Double Ambig) &rst ixpk= 267, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1911,1912,1913,1915,1916,1917,1840,1841,1909, igr2=1906,1907,1843,1844, &end # # 30 ILE HG1+ 30 ILE HB 2.80 (# 269:25 Unique 2.49, 2.83 A) &rst ixpk= 269, nxpk= 25, iat= -1, 463, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 469, 470, &end # # 2 LYS HB+ 2 LYS HE+ 3.50 (# 270:25 Unique 2.39, 3.56 A) &rst ixpk= 270, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 25, 26, igr2= 34, 35, &end # # 0 AMB 25-2:271 0 AMB 25-1:271 2.80 (# 271:25 Double Ambig) &rst ixpk= 271, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 31, 32,1957,1958,1404,1405, igr2= 34, 35,1963,1964,1963,1964, &end # # 0 AMB 25-2:272 0 AMB 25-1:272 2.80 (# 272:25 Double Ambig) &rst ixpk= 272, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.44, r4= 6.19, igr1= 465, 466, 467,1407,1408,1409,1400,1401,1402, igr2= 34, 35,1963,1964,1963,1964, &end # # 0 AMB 25-2:273 0 AMB 25-1:273 2.80 (# 273:25 Double Ambig) &rst ixpk= 273, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1960,1961, 447, 448, igr2=1963,1964, 450, 451, &end # # 129 LYS HD+ 129 LYS HE- 2.80 (# 275:25 Unique 2.33, 2.69 A) &rst ixpk= 275, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1960,1961, igr2=1963,1964, &end # # 0 AMB 25-2:276 0 AMB 25-1:276 2.80 (# 276:25 Double Ambig) &rst ixpk= 276, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1800,1801,1806,1807, igr2=1809,1810,1809,1810, &end # # 0 AMB 25-2:277 120 LYS HE- 2.80 (# 277:25 Single Ambig) &rst ixpk= 277, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1806,1807,1806,1807, igr2=1809,1810, &end # # 0 AMB 25-2:278 0 AMB 25-1:278 2.80 (# 278:25 Double Ambig) &rst ixpk= 278, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1= 403, 404, 405, 407, 408, 409,1863,1864,1865,1867, 1868,1869, igr2= 398, 399, 398, 399, &end # # 3 LYS HD+ 3 LYS HE+ 2.80 (# 279:25 Unique 2.36, 2.77 A) &rst ixpk= 279, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 53, 54, igr2= 56, 57, &end # # 75 VAL HA 95 ILE HB 2.80 (# 283:25 Unique 2.81, 2.89 A) &rst ixpk= 283, nxpk= 25, iat=1101,1398, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:284 95 ILE HB 2.80 (# 284:25 Single Ambig) &rst ixpk= 284, nxpk= 25, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1105,1106,1107,1109,1110,1111,1400,1401,1402,1407, 1408,1409, &end # # 109 LEU MDX 109 LEU HB+ 2.80 (# 287:25 Unique 2.41, 3.37 A) &rst ixpk= 287, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1617,1618,1619,1621,1622,1623, igr2=1612,1613, &end # # 109 LEU MDX 109 LEU HB- 2.80 (# 289:25 Unique 2.41, 3.37 A) &rst ixpk= 289, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1617,1618,1619,1621,1622,1623, igr2=1612,1613, &end # # 55 ILE QG2 55 ILE HB 2.80 (# 292:25 Unique 2.41, 2.67 A) &rst ixpk= 292, nxpk= 25, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 820, 821, 822, &end # # 0 AMB 25-2:294 0 AMB 25-1:294 2.80 (# 294:25 Double Ambig) &rst ixpk= 294, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1054,1066, igr2=1058,1059,1058,1059, &end # # 71 ASP HN 71 ASP HB+ 3.50 (# 295:25 Unique 2.05, 2.50 A) &rst ixpk= 295, nxpk= 25, iat=1042, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1046,1047, &end # # 71 ASP HA 71 ASP HB+ 2.80 (# 296:25 Unique 2.26, 2.71 A) &rst ixpk= 296, nxpk= 25, iat=1044, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1046,1047, &end # # 71 ASP HN 71 ASP HB- 2.80 (# 298:25 Unique 2.05, 2.50 A) &rst ixpk= 298, nxpk= 25, iat=1042, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1046,1047, &end # # 71 ASP HA 71 ASP HB- 2.80 (# 299:25 Unique 2.26, 2.71 A) &rst ixpk= 299, nxpk= 25, iat=1044, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1046,1047, &end # # 72 ASP HA 72 ASP HB- 2.80 (# 301:25 Unique 2.46, 2.76 A) &rst ixpk= 301, nxpk= 25, iat=1056, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1058,1059, &end # # 69 ASN HA 69 ASN HB- 2.80 (# 312:25 Unique 2.30, 2.56 A) &rst ixpk= 312, nxpk= 25, iat=1020, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1022,1023, &end # # 0 AMB 25-2:313 0 AMB 25-1:313 2.80 (# 313:25 Double Ambig) &rst ixpk= 313, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.34, r4= 6.09, igr1=1863,1864,1865,1867,1868,1869, 403, 404, 405, 407, 408, 409, igr2= 332, 333, 332, 333, &end # # 0 AMB 25-2:316 65 ILE HB 2.80 (# 316:25 Single Ambig) &rst ixpk= 316, nxpk= 25, iat= -1, 954, r1= 0.00, r2= 1.80, r3= 3.66, r4= 4.41, igr1= 960, 961, 956, 957, 958, &end # # 65 ILE QD1 65 ILE HB 2.80 (# 317:25 Unique 2.46, 3.23 A) &rst ixpk= 317, nxpk= 25, iat= -1, 954, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 963, 964, 965, &end # # 125 ASN HN 125 ASN HB+ 2.80 (# 318:25 Unique 2.24, 2.91 A) &rst ixpk= 318, nxpk= 25, iat=1888, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1892,1893, &end # # 125 ASN HA 125 ASN HB+ 2.80 (# 319:25 Unique 2.65, 2.85 A) &rst ixpk= 319, nxpk= 25, iat=1890, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1892,1893, &end # # 130 ILE HA 130 ILE HB 2.80 (# 320:25 Unique 2.49, 2.69 A) &rst ixpk= 320, nxpk= 25, iat=1974,1976, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 130 ILE HG1+ 130 ILE HB 2.80 (# 321:25 Unique 2.25, 2.72 A) &rst ixpk= 321, nxpk= 25, iat= -1,1976, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1982,1983, &end # # 130 ILE HG1- 130 ILE HB 2.80 (# 322:25 Unique 2.25, 2.72 A) &rst ixpk= 322, nxpk= 25, iat= -1,1976, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1982,1983, &end # # 0 AMB 25-2:323 130 ILE HB 2.80 (# 323:25 Single Ambig) &rst ixpk= 323, nxpk= 25, iat= -1,1976, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 465, 466, 467,1978,1979,1980, &end # # 130 ILE QD1 130 ILE HB 2.80 (# 324:25 Unique 2.37, 3.14 A) &rst ixpk= 324, nxpk= 25, iat= -1,1976, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1985,1986,1987, &end # # 125 ASN HN 125 ASN HB- 2.80 (# 325:25 Unique 2.24, 2.91 A) &rst ixpk= 325, nxpk= 25, iat=1888, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1892,1893, &end # # 125 ASN HA 125 ASN HB- 2.80 (# 326:25 Unique 2.65, 2.85 A) &rst ixpk= 326, nxpk= 25, iat=1890, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1892,1893, &end # # 57 ILE QG2 57 ILE HB 2.80 (# 327:25 Unique 2.20, 2.65 A) &rst ixpk= 327, nxpk= 25, iat= -1, 849, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 851, 852, 853, &end # # 124 GLU HN 124 GLU HG+ 4.50 (# 328:25 Unique 4.27, 4.35 A) &rst ixpk= 328, nxpk= 25, iat=1873, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1880,1881, &end # # 124 GLU HB- 124 GLU HG- 2.80 (# 330:25 Unique 2.40, 2.74 A) &rst ixpk= 330, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1877,1878, igr2=1880,1881, &end # # 124 GLU HB- 124 GLU HG+ 2.80 (# 332:25 Unique 2.40, 2.74 A) &rst ixpk= 332, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1877,1878, igr2=1880,1881, &end # # 127 ILE HN 127 ILE HB 2.80 (# 333:25 Unique 2.05, 2.08 A) &rst ixpk= 333, nxpk= 25, iat=1921,1925, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 127 ILE QG2 127 ILE HB 2.80 (# 334:25 Unique 2.35, 2.62 A) &rst ixpk= 334, nxpk= 25, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1927,1928,1929, &end # # 108 SER HB- 110 GLU HG+ 3.50 (# 337:25 Unique 2.78, 4.54 A) &rst ixpk= 337, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1601,1602, igr2=1634,1635, &end # # 0 AMB 25-2:338 0 AMB 25-1:338 2.80 (# 338:25 Double Ambig) &rst ixpk= 338, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 763,1381, igr2= 768, 769,1386,1387, &end # # 0 AMB 25-2:339 0 AMB 25-1:339 2.80 (# 339:25 Double Ambig) &rst ixpk= 339, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 763,1381, igr2= 768, 769,1386,1387, &end # # 38 GLU HB- 38 GLU HG+ 2.80 (# 340:25 Unique 2.29, 2.72 A) &rst ixpk= 340, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 570, 571, igr2= 573, 574, &end # # 70 ALA MB 89 GLU HG+ 3.50 (# 341:25 Unique 3.76, 5.28 A) &rst ixpk= 341, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1036,1037,1038, igr2=1300,1301, &end # # 102 GLU HA 102 GLU HG+ 2.80 (# 342:25 Unique 2.23, 2.65 A) &rst ixpk= 342, nxpk= 25, iat=1522, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1527,1528, &end # # 101 LEU HB- 102 GLU HG+ 4.50 (# 343:25 Unique 4.43, 5.98 A) &rst ixpk= 343, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1505,1506, igr2=1527,1528, &end # # 76 VAL MGX 76 VAL HB 2.80 (# 350:25 Unique 2.32, 2.66 A) &rst ixpk= 350, nxpk= 25, iat= -1,1119, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1121,1122,1123,1125,1126,1127, &end # # 76 VAL MGY 76 VAL HB 2.80 (# 351:25 Unique 2.32, 2.66 A) &rst ixpk= 351, nxpk= 25, iat= -1,1119, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1121,1122,1123,1125,1126,1127, &end # # 0 AMB 25-2:352 0 AMB 25-1:352 2.80 (# 352:25 Double Ambig) &rst ixpk= 352, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 439,1101, igr2= 441, 442,1103, &end # # 29 LYS HG+ 29 LYS HB+ 2.80 (# 354:25 Unique 2.36, 2.61 A) &rst ixpk= 354, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 444, 445, igr2= 441, 442, &end # # 75 VAL MGX 75 VAL HB 2.80 (# 355:25 Unique 2.26, 2.63 A) &rst ixpk= 355, nxpk= 25, iat= -1,1103, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1105,1106,1107,1109,1110,1111, &end # # 29 LYS HG+ 29 LYS HB- 2.80 (# 357:25 Unique 2.36, 2.61 A) &rst ixpk= 357, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 444, 445, igr2= 441, 442, &end # # 7 VAL MGX 7 VAL HB 2.80 (# 358:25 Unique 2.38, 2.66 A) &rst ixpk= 358, nxpk= 25, iat= -1, 122, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 124, 125, 126, 128, 129, 130, &end # # 7 VAL MGY 7 VAL HB 2.80 (# 359:25 Unique 2.38, 2.66 A) &rst ixpk= 359, nxpk= 25, iat= -1, 122, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 124, 125, 126, 128, 129, 130, &end # # 32 VAL HN 32 VAL HB 2.80 (# 361:25 Unique 2.47, 2.73 A) &rst ixpk= 361, nxpk= 25, iat= 488, 492, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 32 VAL MGX 32 VAL HB 2.80 (# 362:25 Unique 2.29, 2.64 A) &rst ixpk= 362, nxpk= 25, iat= -1, 492, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 494, 495, 496, 498, 499, 500, &end # # 32 VAL MGY 32 VAL HB 2.80 (# 363:25 Unique 2.29, 2.64 A) &rst ixpk= 363, nxpk= 25, iat= -1, 492, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 494, 495, 496, 498, 499, 500, &end # # 0 AMB 25-2:364 75 VAL HB 2.80 (# 364:25 Single Ambig) &rst ixpk= 364, nxpk= 25, iat= -1,1103, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 71, 72, 73, 75, 76, 77,1105,1106,1107,1109, 1110,1111, &end # # 4 VAL HA 75 VAL HB 2.80 (# 365:25 Unique 2.34, 2.53 A) &rst ixpk= 365, nxpk= 25, iat= 67,1103, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 4 VAL HN 4 VAL HB 2.80 (# 369:25 Unique 2.61, 2.69 A) &rst ixpk= 369, nxpk= 25, iat= 65, 69, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 4 VAL MGY 4 VAL HB 2.80 (# 370:25 Unique 2.34, 2.68 A) &rst ixpk= 370, nxpk= 25, iat= -1, 69, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 71, 72, 73, 75, 76, 77, &end # # 4 VAL MGX 4 VAL HB 2.80 (# 371:25 Unique 2.34, 2.68 A) &rst ixpk= 371, nxpk= 25, iat= -1, 69, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 71, 72, 73, 75, 76, 77, &end # # 97 GLU HG+ 97 GLU HB- 2.80 (# 376:25 Unique 2.29, 2.69 A) &rst ixpk= 376, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1440,1441, igr2=1437,1438, &end # # 118 GLN HB- 118 GLN HG- 2.80 (# 379:25 Unique 2.31, 2.76 A) &rst ixpk= 379, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1767,1768, igr2=1770,1771, &end # # 38 GLU HA 38 GLU HB+ 2.80 (# 382:25 Unique 2.24, 2.62 A) &rst ixpk= 382, nxpk= 25, iat= 568, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 570, 571, &end # # 1 MET HG- 1 MET HB+ 2.80 (# 385:25 Unique 2.29, 2.57 A) &rst ixpk= 385, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 11, 12, igr2= 8, 9, &end # # 1 MET HG+ 1 MET HB- 2.80 (# 387:25 Unique 2.29, 2.57 A) &rst ixpk= 387, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 11, 12, igr2= 8, 9, &end # # 0 AMB 25-2:391 0 AMB 25-1:391 2.80 (# 391:25 Double Ambig) &rst ixpk= 391, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1960,1961,1366,1367, igr2=1954,1955,1369,1370, &end # # 129 LYS HN 129 LYS HB+ 2.80 (# 392:25 Unique 2.46, 3.06 A) &rst ixpk= 392, nxpk= 25, iat=1950, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1954,1955, &end # # 129 LYS HA 129 LYS HB+ 2.80 (# 393:25 Unique 2.45, 2.75 A) &rst ixpk= 393, nxpk= 25, iat=1952, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1954,1955, &end # # 129 LYS HG+ 129 LYS HB+ 2.80 (# 395:25 Unique 2.41, 2.77 A) &rst ixpk= 395, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1957,1958, igr2=1954,1955, &end # # 0 AMB 25-2:396 84 VAL HB 2.80 (# 396:25 Single Ambig) &rst ixpk= 396, nxpk= 25, iat= -1,1220, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1222,1223,1224,1226,1227,1228,1222,1223,1224,1226, 1227,1228,1255,1256,1257,1259,1260,1261, &end # # 44 PRO HA 44 PRO HB+ 2.80 (# 400:25 Unique 2.22, 2.54 A) &rst ixpk= 400, nxpk= 25, iat= 670, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 667, 668, &end # # 88 PRO HA 88 PRO HB+ 2.80 (# 402:25 Unique 2.25, 2.67 A) &rst ixpk= 402, nxpk= 25, iat=1289, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1286,1287, &end # # 88 PRO HG+ 88 PRO HB+ 2.80 (# 403:25 Unique 2.38, 2.63 A) &rst ixpk= 403, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1283,1284, igr2=1286,1287, &end # # 0 AMB 25-2:406 0 AMB 25-1:406 2.80 (# 406:25 Double Ambig) &rst ixpk= 406, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 670, 360, igr2= 667, 668, 362, 363, &end # # 88 PRO HA 88 PRO HB- 2.80 (# 408:25 Unique 2.25, 2.67 A) &rst ixpk= 408, nxpk= 25, iat=1289, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1286,1287, &end # # 0 AMB 25-2:410 0 AMB 25-1:410 2.80 (# 410:25 Double Ambig) &rst ixpk= 410, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1280,1281, 229, igr2=1286,1287,1720, &end # # 115 VAL HN 115 VAL HB 2.80 (# 411:25 Unique 2.20, 2.42 A) &rst ixpk= 411, nxpk= 25, iat=1716,1720, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:412 115 VAL HB 2.80 (# 412:25 Single Ambig) &rst ixpk= 412, nxpk= 25, iat= -1,1720, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1722,1723,1724,1726,1727,1728,1722,1723,1724,1726, 1727,1728, &end # # 119 VAL HN 119 VAL HB 2.80 (# 417:25 Unique 2.20, 2.32 A) &rst ixpk= 417, nxpk= 25, iat=1780,1784, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 119 VAL MGY 119 VAL HB 2.80 (# 418:25 Unique 2.40, 2.66 A) &rst ixpk= 418, nxpk= 25, iat= -1,1784, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1786,1787,1788,1790,1791,1792, &end # # 87 PRO HG- 87 PRO HB+ 2.80 (# 422:25 Unique 2.28, 2.61 A) &rst ixpk= 422, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1269,1270, igr2=1272,1273, &end # # 0 AMB 25-2:423 123 VAL HB 2.80 (# 423:25 Single Ambig) &rst ixpk= 423, nxpk= 25, iat= -1,1861, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1857,1873, &end # # 111 VAL HN 111 VAL HB 2.80 (# 424:25 Unique 2.48, 2.57 A) &rst ixpk= 424, nxpk= 25, iat=1642,1646, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 123 VAL MGY 123 VAL HB 2.80 (# 425:25 Unique 2.31, 2.64 A) &rst ixpk= 425, nxpk= 25, iat= -1,1861, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1863,1864,1865,1867,1868,1869, &end # # 0 AMB 25-2:426 0 AMB 25-1:426 2.80 (# 426:25 Double Ambig) &rst ixpk= 426, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.88, r4= 5.63, igr1=1786,1787,1788,1790,1791,1792, 403, 404, 405, 407, 408, 409,1554,1555, igr2=1861,1646, &end # # 111 VAL MGX 111 VAL HB 2.80 (# 427:25 Unique 2.39, 2.68 A) &rst ixpk= 427, nxpk= 25, iat= -1,1646, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1648,1649,1650,1652,1653,1654, &end # # 0 AMB 25-2:428 42 VAL HB 2.80 (# 428:25 Single Ambig) &rst ixpk= 428, nxpk= 25, iat= -1, 631, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 711, 712, 713, 633, 634, 635, 637, 638, 639, &end # # 91 VAL HA 91 VAL HB 2.80 (# 429:25 Unique 2.36, 2.55 A) &rst ixpk= 429, nxpk= 25, iat=1334,1336, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 91 VAL MGY 91 VAL HB 2.80 (# 430:25 Unique 2.38, 2.65 A) &rst ixpk= 430, nxpk= 25, iat= -1,1336, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1338,1339,1340,1342,1343,1344, &end # # 91 VAL MGX 91 VAL HB 2.80 (# 431:25 Unique 2.38, 2.65 A) &rst ixpk= 431, nxpk= 25, iat= -1,1336, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1338,1339,1340,1342,1343,1344, &end # # 104 PRO HG- 104 PRO HB- 3.50 (# 432:25 Unique 2.37, 2.65 A) &rst ixpk= 432, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1551,1552, igr2=1554,1555, &end # # 53 VAL MGY 53 VAL HB 2.80 (# 434:25 Unique 2.34, 2.64 A) &rst ixpk= 434, nxpk= 25, iat= -1, 795, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 797, 798, 799, 801, 802, 803, &end # # 0 AMB 25-2:437 0 AMB 25-1:437 2.80 (# 437:25 Double Ambig) &rst ixpk= 437, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1934,1935,1936, 472, 473, 474, igr2=1931,1932,1931,1932, &end # # 102 GLU HG+ 102 GLU HB- 2.80 (# 440:25 Unique 2.33, 2.74 A) &rst ixpk= 440, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1527,1528, igr2=1524,1525, &end # # 121 GLU HN 121 GLU HB+ 2.80 (# 442:25 Unique 1.94, 3.08 A) &rst ixpk= 442, nxpk= 25, iat=1818, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1822,1823, &end # # 121 GLU HA 121 GLU HB+ 2.80 (# 443:25 Unique 2.35, 2.77 A) &rst ixpk= 443, nxpk= 25, iat=1820, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1822,1823, &end # # 121 GLU HN 121 GLU HB- 2.80 (# 444:25 Unique 1.94, 3.08 A) &rst ixpk= 444, nxpk= 25, iat=1818, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1822,1823, &end # # 121 GLU HA 0 AMB 25-1:445 2.80 (# 445:25 Single Ambig) &rst ixpk= 445, nxpk= 25, iat=1820, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr2=1822,1823,1877,1878, &end # # 0 AMB 25-2:447 0 AMB 25-1:447 2.80 (# 447:25 Double Ambig) &rst ixpk= 447, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.54, r4= 6.29, igr1= 711, 712, 713,1510,1511,1512,1514,1515,1516, 633, 634, 635, 637, 638, 639, igr2= 708, 709,1524,1525, &end # # 129 LYS HB+ 129 LYS HD+ 2.80 (# 449:25 Unique 2.27, 2.92 A) &rst ixpk= 449, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1954,1955, igr2=1960,1961, &end # # 0 AMB 25-2:450 0 AMB 25-1:450 2.80 (# 450:25 Double Ambig) &rst ixpk= 450, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 704, 705, 706,1407,1408,1409, igr2= 708, 709,1960,1961, &end # # 129 LYS HE+ 129 LYS HD+ 2.80 (# 451:25 Unique 2.33, 2.69 A) &rst ixpk= 451, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1963,1964, igr2=1960,1961, &end # # 0 AMB 25-2:458 0 AMB 25-1:458 2.80 (# 458:25 Double Ambig) &rst ixpk= 458, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1680,1875, igr2=1682,1683,1877,1878, &end # # 94 GLU HN 94 GLU HB- 2.80 (# 462:25 Unique 2.01, 2.58 A) &rst ixpk= 462, nxpk= 25, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1383,1384, &end # # 94 GLU HA 94 GLU HB- 2.80 (# 463:25 Unique 2.24, 2.64 A) &rst ixpk= 463, nxpk= 25, iat=1381, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1383,1384, &end # # 0 AMB 25-2:464 0 AMB 25-1:464 2.80 (# 464:25 Double Ambig) &rst ixpk= 464, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 34, 35, 450, 451, igr2= 31, 32, 447, 448, &end # # 3 LYS HE+ 3 LYS HD+ 2.80 (# 468:25 Unique 2.36, 2.77 A) &rst ixpk= 468, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 56, 57, igr2= 53, 54, &end # # 3 LYS HB+ 3 LYS HD+ 2.80 (# 469:25 Unique 2.59, 3.36 A) &rst ixpk= 469, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 47, 48, igr2= 53, 54, &end # # 66 GLU HN 66 GLU HB+ 2.80 (# 471:25 Unique 2.16, 2.87 A) &rst ixpk= 471, nxpk= 25, iat= 969, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 973, 974, &end # # 66 GLU HA 66 GLU HB+ 2.80 (# 472:25 Unique 2.27, 2.79 A) &rst ixpk= 472, nxpk= 25, iat= 971, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 973, 974, &end # # 0 AMB 25-2:476 0 AMB 25-1:476 2.80 (# 476:25 Double Ambig) &rst ixpk= 476, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.71, r4= 6.46, igr1=1407,1408,1409,1400,1401,1402,1105,1106,1107,1109, 1110,1111, igr2=1404,1405,1404,1405,1404,1405, &end # # 89 GLU HG+ 89 GLU HB+ 2.80 (# 477:25 Unique 2.26, 2.54 A) &rst ixpk= 477, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1300,1301, igr2=1297,1298, &end # # 0 AMB 25-2:479 86 LEU HG 2.80 (# 479:25 Single Ambig) &rst ixpk= 479, nxpk= 25, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1222,1223,1224,1226,1227,1228,1222,1223,1224,1226, 1227,1228,1255,1256,1257,1259,1260,1261, &end # # 0 AMB 25-2:480 95 ILE HG1- 2.80 (# 480:25 Single Ambig) &rst ixpk= 480, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1407,1408,1409,1400,1401,1402,1105,1106,1107,1109, 1110,1111, igr2=1404,1405, &end # # 88 PRO HD+ 88 PRO HG+ 2.80 (# 483:25 Unique 2.34, 2.61 A) &rst ixpk= 483, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1280,1281, igr2=1283,1284, &end # # 88 PRO HD+ 88 PRO HG- 2.80 (# 484:25 Unique 2.34, 2.61 A) &rst ixpk= 484, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1280,1281, igr2=1283,1284, &end # # 25 LEU HN 25 LEU HG 2.80 (# 485:25 Unique 2.51, 2.56 A) &rst ixpk= 485, nxpk= 25, iat= 394, 401, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 25 LEU HB+ 25 LEU HG 2.80 (# 486:25 Unique 2.43, 2.74 A) &rst ixpk= 486, nxpk= 25, iat= -1, 401, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 398, 399, &end # # 25 LEU MDY 25 LEU HG 2.80 (# 487:25 Unique 2.43, 2.68 A) &rst ixpk= 487, nxpk= 25, iat= -1, 401, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 403, 404, 405, 407, 408, 409, &end # # 24 THR HB 25 LEU HG 3.50 (# 488:25 Unique 3.32, 3.42 A) &rst ixpk= 488, nxpk= 25, iat= 384, 401, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 89 GLU HG+ 89 GLU HB- 2.80 (# 489:25 Unique 2.26, 2.54 A) &rst ixpk= 489, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1300,1301, igr2=1297,1298, &end # # 119 VAL MGY 101 LEU HG 3.50 (# 492:25 Unique 2.31, 4.38 A) &rst ixpk= 492, nxpk= 25, iat= -1,1508, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1786,1787,1788,1790,1791,1792, &end # # 55 ILE QD1 55 ILE HG1- 2.80 (# 494:25 Unique 2.34, 2.63 A) &rst ixpk= 494, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 827, 828, 829, igr2= 824, 825, &end # # 109 LEU MDY 109 LEU HG 2.80 (# 496:25 Unique 2.40, 2.66 A) &rst ixpk= 496, nxpk= 25, iat= -1,1615, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1617,1618,1619,1621,1622,1623, &end # # 109 LEU MDX 109 LEU HG 2.80 (# 497:25 Unique 2.40, 2.66 A) &rst ixpk= 497, nxpk= 25, iat= -1,1615, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1617,1618,1619,1621,1622,1623, &end # # 109 LEU HB- 109 LEU HG 2.80 (# 498:25 Unique 2.38, 2.72 A) &rst ixpk= 498, nxpk= 25, iat= -1,1615, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1612,1613, &end # # 126 LEU MDY 126 LEU HG 2.80 (# 500:25 Unique 2.35, 2.63 A) &rst ixpk= 500, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1911,1912,1913,1915,1916,1917, &end # # 130 ILE QD1 126 LEU HG 2.80 (# 501:25 Unique 2.21, 3.01 A) &rst ixpk= 501, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1985,1986,1987, &end # # 0 AMB 25-2:503 0 AMB 25-1:503 2.80 (# 503:25 Double Ambig) &rst ixpk= 503, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1369,1370, 362, 363, igr2=1366,1367, 365, 366, &end # # 86 LEU HG 86 LEU MDY 2.80 (# 505:25 Unique 2.40, 2.67 A) &rst ixpk= 505, nxpk= 25, iat=1253, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1255,1256,1257,1259,1260,1261, &end # # 76 VAL MGY 86 LEU MDY 3.50 (# 506:25 Unique 2.87, 6.55 A) &rst ixpk= 506, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1121,1122,1123,1125,1126,1127, igr2=1255,1256,1257,1259,1260,1261, &end # # 0 AMB 25-2:509 0 AMB 25-1:509 2.80 (# 509:25 Double Ambig) &rst ixpk= 509, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1= 551, 552, 554, 398, 399, 266, 267, igr2= 556, 557, 558, 560, 561, 562, 403, 404, 405, 407, 408, 409, &end # # 0 AMB 25-2:510 25 LEU MDX 3.50 (# 510:25 Single Ambig) &rst ixpk= 510, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.80, r4= 7.55, igr1=1863,1864,1865,1867,1868,1869, 386, 387, 388, igr2= 403, 404, 405, 407, 408, 409, &end # # 61 THR MG2 37 LEU MDY 3.50 (# 512:25 Unique 2.15, 5.27 A) &rst ixpk= 512, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 905, 906, 907, igr2= 556, 557, 558, 560, 561, 562, &end # # 0 AMB 25-2:514 109 LEU MDX 3.50 (# 514:25 Single Ambig) &rst ixpk= 514, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 721, 722, 723,1685,1686, igr2=1617,1618,1619,1621,1622,1623, &end # # 0 AMB 25-2:515 0 AMB 25-1:515 2.80 (# 515:25 Double Ambig) &rst ixpk= 515, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.54, r4= 6.29, igr1=1615,1612,1613, 570, 571, igr2=1617,1618,1619,1621,1622,1623, 556, 557, 558, 560, 561, 562, &end # # 0 AMB 25-2:517 0 AMB 25-1:517 2.80 (# 517:25 Double Ambig) &rst ixpk= 517, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1978,1979,1980, 465, 466, 467, igr2=1982,1983,1982,1983, &end # # 29 LYS HB+ 29 LYS HG+ 2.80 (# 518:25 Unique 2.36, 2.61 A) &rst ixpk= 518, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 441, 442, igr2= 444, 445, &end # # 0 AMB 25-2:520 0 AMB 25-1:520 2.80 (# 520:25 Double Ambig) &rst ixpk= 520, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.48, r4= 6.23, igr1= 607, 608, 47, 48, 463, 441, 442, igr2= 610, 611, 50, 51, 469, 470, 469, 470, &end # # 0 AMB 25-2:523 0 AMB 25-1:523 2.80 (# 523:25 Double Ambig) &rst ixpk= 523, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1800,1801,1806,1807, igr2=1803,1804,1803,1804, &end # # 129 LYS HB+ 129 LYS HG+ 2.80 (# 527:25 Unique 2.41, 2.77 A) &rst ixpk= 527, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1954,1955, igr2=1957,1958, &end # # 0 AMB 25-2:528 123 VAL MGY 2.80 (# 528:25 Single Ambig) &rst ixpk= 528, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1857,1873, igr2=1863,1864,1865,1867,1868,1869, &end # # 6 PHE HZ 123 VAL MGY 4.50 (# 529:25 Unique 3.03, 4.85 A) &rst ixpk= 529, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1863,1864,1865,1867,1868,1869, &end # # 123 VAL HA 123 VAL MGY 2.80 (# 530:25 Unique 2.39, 3.17 A) &rst ixpk= 530, nxpk= 25, iat=1859, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1863,1864,1865,1867,1868,1869, &end # # 77 ILE QD1 77 ILE HG1- 2.80 (# 532:25 Unique 2.34, 2.67 A) &rst ixpk= 532, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1144,1145,1146, igr2=1141,1142, &end # # 123 VAL HB 123 VAL MGY 2.80 (# 535:25 Unique 2.31, 2.64 A) &rst ixpk= 535, nxpk= 25, iat=1861, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1863,1864,1865,1867,1868,1869, &end # # 86 LEU HG 86 LEU MDX 2.80 (# 536:25 Unique 2.40, 2.67 A) &rst ixpk= 536, nxpk= 25, iat=1253, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1255,1256,1257,1259,1260,1261, &end # # 119 VAL HN 119 VAL MGY 3.50 (# 537:25 Unique 2.28, 3.88 A) &rst ixpk= 537, nxpk= 25, iat=1780, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1786,1787,1788,1790,1791,1792, &end # # 119 VAL HA 119 VAL MGY 3.50 (# 538:25 Unique 2.51, 3.18 A) &rst ixpk= 538, nxpk= 25, iat=1782, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1786,1787,1788,1790,1791,1792, &end # # 119 VAL HB 119 VAL MGY 2.80 (# 539:25 Unique 2.40, 2.66 A) &rst ixpk= 539, nxpk= 25, iat=1784, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1786,1787,1788,1790,1791,1792, &end # # 0 AMB 25-2:540 119 VAL MGY 2.80 (# 540:25 Single Ambig) &rst ixpk= 540, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.22, r4= 5.97, igr1=1508,1722,1723,1724,1726,1727,1728, igr2=1786,1787,1788,1790,1791,1792, &end # # 111 VAL MGX 115 VAL MGY 2.80 (# 541:25 Unique 2.27, 6.30 A) &rst ixpk= 541, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1648,1649,1650,1652,1653,1654, igr2=1722,1723,1724,1726,1727,1728, &end # # 115 VAL HN 115 VAL MGY 3.50 (# 542:25 Unique 2.22, 3.84 A) &rst ixpk= 542, nxpk= 25, iat=1716, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1722,1723,1724,1726,1727,1728, &end # # 111 VAL HA 115 VAL MGY 3.50 (# 543:25 Unique 3.18, 5.91 A) &rst ixpk= 543, nxpk= 25, iat=1644, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1722,1723,1724,1726,1727,1728, &end # # 115 VAL HB 115 VAL MGY 2.80 (# 544:25 Unique 2.22, 2.67 A) &rst ixpk= 544, nxpk= 25, iat=1720, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1722,1723,1724,1726,1727,1728, &end # # 101 LEU HB- 115 VAL MGY 4.50 (# 545:25 Unique 2.41, 5.08 A) &rst ixpk= 545, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1505,1506, igr2=1722,1723,1724,1726,1727,1728, &end # # 101 LEU HB+ 101 LEU MDX 2.80 (# 546:25 Unique 2.34, 3.55 A) &rst ixpk= 546, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1505,1506, igr2=1510,1511,1512,1514,1515,1516, &end # # 101 LEU HA 101 LEU MDX 2.80 (# 547:25 Unique 2.17, 3.29 A) &rst ixpk= 547, nxpk= 25, iat=1503, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1510,1511,1512,1514,1515,1516, &end # # 19 GLU HA 32 VAL MGX 2.80 (# 548:25 Unique 2.04, 4.11 A) &rst ixpk= 548, nxpk= 25, iat= 308, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 494, 495, 496, 498, 499, 500, &end # # 32 VAL HB 32 VAL MGX 2.80 (# 549:25 Unique 2.29, 2.64 A) &rst ixpk= 549, nxpk= 25, iat= 492, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 494, 495, 496, 498, 499, 500, &end # # 22 ALA MB 32 VAL MGX 2.80 (# 550:25 Unique 2.08, 4.02 A) &rst ixpk= 550, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 352, 353, 354, igr2= 494, 495, 496, 498, 499, 500, &end # # 18 ALA HA 119 VAL MGX 2.80 (# 552:25 Unique 2.17, 3.99 A) &rst ixpk= 552, nxpk= 25, iat= 298, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1786,1787,1788,1790,1791,1792, &end # # 0 AMB 25-2:553 0 AMB 25-1:553 2.80 (# 553:25 Double Ambig) &rst ixpk= 553, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1906,1907,1784, igr2=1911,1912,1913,1915,1916,1917,1786,1787,1788,1790, 1791,1792, &end # # 0 AMB 25-2:555 0 AMB 25-1:555 3.50 (# 555:25 Double Ambig) &rst ixpk= 555, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=1934,1935,1936, 472, 473, 474, igr2=1911,1912,1913,1915,1916,1917, 403, 404, 405, 407, 408, 409, &end # # 77 ILE QD1 126 LEU MDX 3.50 (# 556:25 Unique 2.27, 4.91 A) &rst ixpk= 556, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1144,1145,1146, igr2=1911,1912,1913,1915,1916,1917, &end # # 25 LEU HA 25 LEU MDY 2.80 (# 557:25 Unique 2.06, 3.79 A) &rst ixpk= 557, nxpk= 25, iat= 396, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 403, 404, 405, 407, 408, 409, &end # # 25 LEU HG 25 LEU MDY 2.80 (# 558:25 Unique 2.43, 2.68 A) &rst ixpk= 558, nxpk= 25, iat= 401, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 403, 404, 405, 407, 408, 409, &end # # 120 LYS HD- 25 LEU MDY 4.50 (# 560:25 Unique 2.39, 6.26 A) &rst ixpk= 560, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1806,1807, igr2= 403, 404, 405, 407, 408, 409, &end # # 18 ALA MB 119 VAL MGX 3.50 (# 561:25 Unique 2.22, 4.31 A) &rst ixpk= 561, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 300, 301, 302, igr2=1786,1787,1788,1790,1791,1792, &end # # 109 LEU HA 109 LEU MDY 2.80 (# 562:25 Unique 2.25, 3.75 A) &rst ixpk= 562, nxpk= 25, iat=1610, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1617,1618,1619,1621,1622,1623, &end # # 109 LEU HB- 109 LEU MDY 2.80 (# 563:25 Unique 2.41, 3.37 A) &rst ixpk= 563, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1612,1613, igr2=1617,1618,1619,1621,1622,1623, &end # # 45 THR MG2 109 LEU MDY 2.80 (# 564:25 Unique 2.54, 4.47 A) &rst ixpk= 564, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 680, 681, 682, igr2=1617,1618,1619,1621,1622,1623, &end # # 33 THR HB 33 THR MG2 2.80 (# 565:25 Unique 2.41, 2.66 A) &rst ixpk= 565, nxpk= 25, iat= 508, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 510, 511, 512, &end # # 0 AMB 25-2:566 0 AMB 25-1:566 2.80 (# 566:25 Double Ambig) &rst ixpk= 566, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 518,1597, igr2= 510, 511, 512,1648,1649,1650,1652,1653,1654, &end # # 111 VAL HA 111 VAL MGY 2.80 (# 567:25 Unique 2.37, 3.12 A) &rst ixpk= 567, nxpk= 25, iat=1644, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1648,1649,1650,1652,1653,1654, &end # # 111 VAL HB 111 VAL MGY 2.80 (# 568:25 Unique 2.39, 2.68 A) &rst ixpk= 568, nxpk= 25, iat=1646, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1648,1649,1650,1652,1653,1654, &end # # 111 VAL HN 111 VAL MGY 2.80 (# 569:25 Unique 2.14, 3.87 A) &rst ixpk= 569, nxpk= 25, iat=1642, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1648,1649,1650,1652,1653,1654, &end # # 109 LEU MDY 45 THR MG2 2.80 (# 570:25 Unique 2.54, 4.47 A) &rst ixpk= 570, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1617,1618,1619,1621,1622,1623, igr2= 680, 681, 682, &end # # 0 AMB 25-2:571 32 VAL MGY 2.80 (# 571:25 Single Ambig) &rst ixpk= 571, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 488, 504, igr2= 494, 495, 496, 498, 499, 500, &end # # 32 VAL HB 32 VAL MGY 2.80 (# 572:25 Unique 2.29, 2.64 A) &rst ixpk= 572, nxpk= 25, iat= 492, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 494, 495, 496, 498, 499, 500, &end # # 22 ALA MB 0 AMB 25-1:573 2.80 (# 573:25 Single Ambig) &rst ixpk= 573, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 352, 353, 354, igr2= 494, 495, 496, 498, 499, 500,1863,1864,1865,1867, 1868,1869, &end # # 26 GLY HA- 32 VAL MGY 3.50 (# 574:25 Unique 4.11, 6.64 A) &rst ixpk= 574, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 415, 416, igr2= 494, 495, 496, 498, 499, 500, &end # # 123 VAL HB 123 VAL MGX 2.80 (# 575:25 Unique 2.31, 2.64 A) &rst ixpk= 575, nxpk= 25, iat=1861, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1863,1864,1865,1867,1868,1869, &end # # 0 AMB 25-2:576 32 VAL MGY 2.80 (# 576:25 Single Ambig) &rst ixpk= 576, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 69, 463, igr2= 494, 495, 496, 498, 499, 500, &end # # 37 LEU HA 37 LEU MDX 3.50 (# 578:25 Unique 2.31, 4.44 A) &rst ixpk= 578, nxpk= 25, iat= 549, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 556, 557, 558, 560, 561, 562, &end # # 0 AMB 25-2:579 0 AMB 25-1:579 2.80 (# 579:25 Double Ambig) &rst ixpk= 579, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1= 551, 552, 554, 610, 611, 266, 267, igr2= 556, 557, 558, 560, 561, 562, 633, 634, 635, 637, 638, 639, &end # # 61 THR HB 61 THR MG2 2.80 (# 580:25 Unique 2.32, 2.66 A) &rst ixpk= 580, nxpk= 25, iat= 903, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 905, 906, 907, &end # # 42 VAL HB 42 VAL MGY 2.80 (# 584:25 Unique 2.37, 2.66 A) &rst ixpk= 584, nxpk= 25, iat= 631, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 633, 634, 635, 637, 638, 639, &end # # 61 THR MG2 0 AMB 25-1:586 3.50 (# 586:25 Single Ambig) &rst ixpk= 586, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 905, 906, 907, igr2= 556, 557, 558, 560, 561, 562, 633, 634, 635, 637, 638, 639, &end # # 49 MET HA 49 MET ME 2.80 (# 587:25 Unique 2.00, 3.14 A) &rst ixpk= 587, nxpk= 25, iat= 729, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 738, 739, 740, &end # # 49 MET HG+ 49 MET ME 2.80 (# 588:25 Unique 2.13, 3.46 A) &rst ixpk= 588, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 734, 735, igr2= 738, 739, 740, &end # # 0 AMB 25-2:589 49 MET ME 2.80 (# 589:25 Single Ambig) &rst ixpk= 589, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.40, r4= 5.15, igr1= 721, 722, 723,1685,1686, igr2= 738, 739, 740, &end # # 0 AMB 25-2:591 92 THR MG2 3.50 (# 591:25 Single Ambig) &rst ixpk= 591, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1352,1350, igr2=1354,1355,1356, &end # # 91 VAL MGX 92 THR MG2 3.50 (# 592:25 Unique 2.63, 6.19 A) &rst ixpk= 592, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1338,1339,1340,1342,1343,1344, igr2=1354,1355,1356, &end # # 75 VAL HA 75 VAL MGY 2.80 (# 593:25 Unique 2.32, 3.13 A) &rst ixpk= 593, nxpk= 25, iat=1101, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1105,1106,1107,1109,1110,1111, &end # # 77 ILE QD1 75 VAL MGY 4.50 (# 594:25 Unique 2.98, 5.56 A) &rst ixpk= 594, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1144,1145,1146, igr2=1105,1106,1107,1109,1110,1111, &end # # 109 LEU MDX 49 MET ME 3.50 (# 595:25 Unique 2.08, 3.99 A) &rst ixpk= 595, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1617,1618,1619,1621,1622,1623, igr2= 738, 739, 740, &end # # 109 LEU MDY 49 MET ME 2.80 (# 596:25 Unique 2.08, 3.99 A) &rst ixpk= 596, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1617,1618,1619,1621,1622,1623, igr2= 738, 739, 740, &end # # 114 THR HA 114 THR MG2 2.80 (# 597:25 Unique 2.34, 3.11 A) &rst ixpk= 597, nxpk= 25, iat=1704, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1708,1709,1710, &end # # 0 AMB 25-2:599 53 VAL MGY 2.80 (# 599:25 Single Ambig) &rst ixpk= 599, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1742,1743, 795, igr2= 797, 798, 799, 801, 802, 803, &end # # 115 VAL HA 115 VAL MGX 2.80 (# 600:25 Unique 2.28, 3.15 A) &rst ixpk= 600, nxpk= 25, iat=1718, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1722,1723,1724,1726,1727,1728, &end # # 115 VAL HB 115 VAL MGX 2.80 (# 601:25 Unique 2.22, 2.67 A) &rst ixpk= 601, nxpk= 25, iat=1720, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1722,1723,1724,1726,1727,1728, &end # # 0 AMB 25-2:602 115 VAL MGX 2.80 (# 602:25 Single Ambig) &rst ixpk= 602, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1524,1525,1505,1506, igr2=1722,1723,1724,1726,1727,1728, &end # # 4 VAL HA 4 VAL MGY 2.80 (# 603:25 Unique 2.25, 3.15 A) &rst ixpk= 603, nxpk= 25, iat= 67, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 71, 72, 73, 75, 76, 77, &end # # 75 VAL HB 4 VAL MGY 2.80 (# 604:25 Unique 2.15, 3.60 A) &rst ixpk= 604, nxpk= 25, iat=1103, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 71, 72, 73, 75, 76, 77, &end # # 0 AMB 25-2:605 4 VAL MGY 2.80 (# 605:25 Single Ambig) &rst ixpk= 605, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 463, 69, igr2= 71, 72, 73, 75, 76, 77, &end # # 0 AMB 25-2:608 1 MET ME 2.80 (# 608:25 Single Ambig) &rst ixpk= 608, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 31, 32, 447, 448, 28, 29, igr2= 15, 16, 17, &end # # 0 AMB 25-2:609 24 THR MG2 2.80 (# 609:25 Single Ambig) &rst ixpk= 609, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 384, 382, igr2= 386, 387, 388, &end # # 25 LEU MDX 24 THR MG2 3.50 (# 610:25 Unique 2.72, 5.08 A) &rst ixpk= 610, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 403, 404, 405, 407, 408, 409, igr2= 386, 387, 388, &end # # 76 VAL HB 76 VAL MGY 2.80 (# 611:25 Unique 2.32, 2.66 A) &rst ixpk= 611, nxpk= 25, iat=1119, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1121,1122,1123,1125,1126,1127, &end # # 90 TRP HE3 76 VAL MGY 3.50 (# 612:25 Unique 2.05, 2.90 A) &rst ixpk= 612, nxpk= 25, iat=1327, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1121,1122,1123,1125,1126,1127, &end # # 0 AMB 25-2:613 84 VAL MGX 3.50 (# 613:25 Single Ambig) &rst ixpk= 613, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1218,1211,1212, igr2=1222,1223,1224,1226,1227,1228, &end # # 84 VAL HB 84 VAL MGX 2.80 (# 614:25 Unique 2.36, 2.66 A) &rst ixpk= 614, nxpk= 25, iat=1220, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1222,1223,1224,1226,1227,1228, &end # # 0 AMB 25-2:615 4 VAL MGX 2.80 (# 615:25 Single Ambig) &rst ixpk= 615, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 463, 69, igr2= 71, 72, 73, 75, 76, 77, &end # # 0 AMB 25-2:616 4 VAL MGX 3.50 (# 616:25 Single Ambig) &rst ixpk= 616, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1909,1931,1932, 85, 86, igr2= 71, 72, 73, 75, 76, 77, &end # # 0 AMB 25-2:618 0 AMB 25-1:618 3.50 (# 618:25 Double Ambig) &rst ixpk= 618, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1332, 108, 112,1348, igr2=1338,1339,1340,1342,1343,1344, 71, 72, 73, 75, 76, 77, &end # # 0 AMB 25-2:619 0 AMB 25-1:619 2.80 (# 619:25 Double Ambig) &rst ixpk= 619, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.86, r4= 6.61, igr1=1911,1912,1913,1915,1916,1917,1336, igr2= 71, 72, 73, 75, 76, 77,1338,1339,1340,1342, 1343,1344, &end # # 91 VAL HA 91 VAL MGY 2.80 (# 620:25 Unique 2.35, 3.45 A) &rst ixpk= 620, nxpk= 25, iat=1334, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1338,1339,1340,1342,1343,1344, &end # # 31 ALA HN 31 ALA MB 2.80 (# 621:25 Unique 2.52, 3.14 A) &rst ixpk= 621, nxpk= 25, iat= 478, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 482, 483, 484, &end # # 0 AMB 25-2:623 0 AMB 25-1:623 2.80 (# 623:25 Double Ambig) &rst ixpk= 623, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 8, 9, 47, 48, igr2= 15, 16, 17, 482, 483, 484, &end # # 7 VAL HB 7 VAL MGX 2.80 (# 624:25 Unique 2.38, 2.66 A) &rst ixpk= 624, nxpk= 25, iat= 122, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 124, 125, 126, 128, 129, 130, &end # # 90 TRP HE3 76 VAL MGX 3.50 (# 626:25 Unique 2.05, 2.90 A) &rst ixpk= 626, nxpk= 25, iat=1327, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1121,1122,1123,1125,1126,1127, &end # # 111 VAL HA 111 VAL MGX 2.80 (# 627:25 Unique 2.37, 3.12 A) &rst ixpk= 627, nxpk= 25, iat=1644, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1648,1649,1650,1652,1653,1654, &end # # 111 VAL HB 111 VAL MGX 2.80 (# 628:25 Unique 2.39, 2.68 A) &rst ixpk= 628, nxpk= 25, iat=1646, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1648,1649,1650,1652,1653,1654, &end # # 7 VAL HB 7 VAL MGY 3.50 (# 630:25 Unique 2.38, 2.66 A) &rst ixpk= 630, nxpk= 25, iat= 122, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 124, 125, 126, 128, 129, 130, &end # # 76 VAL HB 76 VAL MGX 2.80 (# 632:25 Unique 2.32, 2.66 A) &rst ixpk= 632, nxpk= 25, iat=1119, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1121,1122,1123,1125,1126,1127, &end # # 75 VAL HB 75 VAL MGX 2.80 (# 634:25 Unique 2.26, 2.63 A) &rst ixpk= 634, nxpk= 25, iat=1103, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1105,1106,1107,1109,1110,1111, &end # # 95 ILE HB 75 VAL MGX 2.80 (# 635:25 Unique 2.03, 2.76 A) &rst ixpk= 635, nxpk= 25, iat=1398, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1105,1106,1107,1109,1110,1111, &end # # 0 AMB 25-2:636 75 VAL MGX 3.50 (# 636:25 Single Ambig) &rst ixpk= 636, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1911,1912,1913,1915,1916,1917,1404,1405, igr2=1105,1106,1107,1109,1110,1111, &end # # 22 ALA HN 22 ALA MB 2.80 (# 637:25 Unique 2.33, 2.88 A) &rst ixpk= 637, nxpk= 25, iat= 348, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 352, 353, 354, &end # # 6 PHE HE 22 ALA MB 2.80 (# 638:25 Unique 2.49, 4.18 A) &rst ixpk= 638, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 108, 112, igr2= 352, 353, 354, &end # # 22 ALA HA 22 ALA MB 2.80 (# 639:25 Unique 2.40, 2.65 A) &rst ixpk= 639, nxpk= 25, iat= 350, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 352, 353, 354, &end # # 32 VAL MGX 22 ALA MB 2.80 (# 640:25 Unique 2.08, 4.02 A) &rst ixpk= 640, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 494, 495, 496, 498, 499, 500, igr2= 352, 353, 354, &end # # 0 AMB 25-2:641 22 ALA MB 2.80 (# 641:25 Single Ambig) &rst ixpk= 641, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 494, 495, 496, 498, 499, 500,1863,1864,1865,1867, 1868,1869, igr2= 352, 353, 354, &end # # 0 AMB 25-2:642 22 ALA MB 2.80 (# 642:25 Single Ambig) &rst ixpk= 642, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 472, 473, 474,1934,1935,1936, igr2= 352, 353, 354, &end # # 53 VAL HN 53 VAL MGX 2.80 (# 643:25 Unique 2.19, 3.68 A) &rst ixpk= 643, nxpk= 25, iat= 791, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 797, 798, 799, 801, 802, 803, &end # # 0 AMB 25-2:645 53 VAL MGX 2.80 (# 645:25 Single Ambig) &rst ixpk= 645, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1742,1743, 795, igr2= 797, 798, 799, 801, 802, 803, &end # # 0 AMB 25-2:646 30 ILE QG2 2.80 (# 646:25 Single Ambig) &rst ixpk= 646, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 25, 26,1982,1983, igr2= 465, 466, 467, &end # # 0 AMB 25-2:647 30 ILE QG2 3.50 (# 647:25 Single Ambig) &rst ixpk= 647, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 469, 470,1982,1983, igr2= 465, 466, 467, &end # # 0 AMB 25-2:648 91 VAL MGX 3.50 (# 648:25 Single Ambig) &rst ixpk= 648, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1332,1348, igr2=1338,1339,1340,1342,1343,1344, &end # # 88 PRO HA 91 VAL MGX 2.80 (# 649:25 Unique 2.17, 3.90 A) &rst ixpk= 649, nxpk= 25, iat=1289, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1338,1339,1340,1342,1343,1344, &end # # 91 VAL HB 91 VAL MGX 2.80 (# 650:25 Unique 2.38, 2.65 A) &rst ixpk= 650, nxpk= 25, iat=1336, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1338,1339,1340,1342,1343,1344, &end # # 92 THR MG2 91 VAL MGX 3.50 (# 651:25 Unique 2.63, 6.19 A) &rst ixpk= 651, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1354,1355,1356, igr2=1338,1339,1340,1342,1343,1344, &end # # 30 ILE HA 30 ILE QG2 2.80 (# 653:25 Unique 2.15, 3.01 A) &rst ixpk= 653, nxpk= 25, iat= 461, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 465, 466, 467, &end # # 30 ILE HB 30 ILE QG2 2.80 (# 654:25 Unique 2.29, 2.65 A) &rst ixpk= 654, nxpk= 25, iat= 463, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 465, 466, 467, &end # # 0 AMB 25-2:655 57 ILE QG2 2.80 (# 655:25 Single Ambig) &rst ixpk= 655, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.40, r4= 5.15, igr1= 849, 751, 752, 889, 890, igr2= 851, 852, 853, &end # # 57 ILE HG1+ 57 ILE QG2 3.50 (# 656:25 Unique 2.34, 3.55 A) &rst ixpk= 656, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 855, 856, igr2= 851, 852, 853, &end # # 57 ILE QD1 57 ILE QG2 2.80 (# 657:25 Unique 2.20, 3.66 A) &rst ixpk= 657, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 858, 859, 860, igr2= 851, 852, 853, &end # # 27 ALA HN 27 ALA MB 2.80 (# 658:25 Unique 2.50, 2.90 A) &rst ixpk= 658, nxpk= 25, iat= 420, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 424, 425, 426, &end # # 27 ALA HA 27 ALA MB 2.80 (# 659:25 Unique 2.45, 2.68 A) &rst ixpk= 659, nxpk= 25, iat= 422, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 424, 425, 426, &end # # 125 ASN HA 128 ALA MB 2.80 (# 660:25 Unique 2.63, 3.47 A) &rst ixpk= 660, nxpk= 25, iat=1890, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1944,1945,1946, &end # # 128 ALA HA 128 ALA MB 2.80 (# 661:25 Unique 2.44, 2.68 A) &rst ixpk= 661, nxpk= 25, iat=1942, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1944,1945,1946, &end # # 128 ALA HN 128 ALA MB 2.80 (# 662:25 Unique 2.43, 2.87 A) &rst ixpk= 662, nxpk= 25, iat=1940, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1944,1945,1946, &end # # 48 ALA HN 48 ALA MB 2.80 (# 663:25 Unique 2.50, 2.90 A) &rst ixpk= 663, nxpk= 25, iat= 717, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 721, 722, 723, &end # # 48 ALA HA 48 ALA MB 2.80 (# 664:25 Unique 2.42, 2.65 A) &rst ixpk= 664, nxpk= 25, iat= 719, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 721, 722, 723, &end # # 45 THR HA 48 ALA MB 2.80 (# 665:25 Unique 2.63, 3.69 A) &rst ixpk= 665, nxpk= 25, iat= 676, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 721, 722, 723, &end # # 70 ALA HN 70 ALA MB 2.80 (# 666:25 Unique 2.29, 2.82 A) &rst ixpk= 666, nxpk= 25, iat=1032, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1036,1037,1038, &end # # 90 TRP HA 70 ALA MB 3.50 (# 667:25 Unique 2.27, 2.72 A) &rst ixpk= 667, nxpk= 25, iat=1310, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1036,1037,1038, &end # # 89 GLU HG+ 70 ALA MB 3.50 (# 668:25 Unique 3.76, 5.28 A) &rst ixpk= 668, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1300,1301, igr2=1036,1037,1038, &end # # 70 ALA HA 70 ALA MB 2.80 (# 669:25 Unique 2.26, 2.62 A) &rst ixpk= 669, nxpk= 25, iat=1034, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1036,1037,1038, &end # # 47 ILE HG1- 47 ILE QG2 2.80 (# 670:25 Unique 2.24, 3.03 A) &rst ixpk= 670, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 708, 709, igr2= 704, 705, 706, &end # # 0 AMB 25-2:671 95 ILE QG2 2.80 (# 671:25 Single Ambig) &rst ixpk= 671, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1440,1441,1437,1438, igr2=1400,1401,1402, &end # # 95 ILE HB 95 ILE QG2 2.80 (# 672:25 Unique 2.46, 2.67 A) &rst ixpk= 672, nxpk= 25, iat=1398, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1400,1401,1402, &end # # 5 MET HG+ 5 MET ME 3.50 (# 673:25 Unique 2.30, 3.54 A) &rst ixpk= 673, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 88, 89, igr2= 92, 93, 94, &end # # 0 AMB 25-2:676 0 AMB 25-1:676 2.80 (# 676:25 Double Ambig) &rst ixpk= 676, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 415, 416, 719, 670, igr2=1927,1928,1929, 704, 705, 706, &end # # 127 ILE HB 127 ILE QG2 2.80 (# 677:25 Unique 2.35, 2.62 A) &rst ixpk= 677, nxpk= 25, iat=1925, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1927,1928,1929, &end # # 130 ILE HG1- 130 ILE QG2 2.80 (# 678:25 Unique 2.46, 3.54 A) &rst ixpk= 678, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1982,1983, igr2=1978,1979,1980, &end # # 0 AMB 25-2:679 0 AMB 25-1:679 2.80 (# 679:25 Double Ambig) &rst ixpk= 679, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1972,1940, igr2=1978,1979,1980,1927,1928,1929, &end # # 130 ILE HA 130 ILE QG2 2.80 (# 680:25 Unique 2.17, 2.76 A) &rst ixpk= 680, nxpk= 25, iat=1974, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1978,1979,1980, &end # # 130 ILE HB 130 ILE QG2 2.80 (# 681:25 Unique 2.38, 2.67 A) &rst ixpk= 681, nxpk= 25, iat=1976, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1978,1979,1980, &end # # 0 AMB 25-2:682 130 ILE QG2 2.80 (# 682:25 Single Ambig) &rst ixpk= 682, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1404,1405, 31, 32, igr2=1978,1979,1980, &end # # 17 MET HA 50 MET ME 4.50 (# 683:25 Unique 3.21, 5.06 A) &rst ixpk= 683, nxpk= 25, iat= 281, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 755, 756, 757, &end # # 17 MET HB+ 50 MET ME 3.50 (# 684:25 Unique 2.19, 4.09 A) &rst ixpk= 684, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 283, 284, igr2= 755, 756, 757, &end # # 18 ALA HA 18 ALA MB 2.80 (# 687:25 Unique 2.45, 2.72 A) &rst ixpk= 687, nxpk= 25, iat= 298, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 300, 301, 302, &end # # 0 AMB 25-2:689 0 AMB 25-1:689 2.80 (# 689:25 Double Ambig) &rst ixpk= 689, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.44, r4= 6.19, igr1=1786,1787,1788,1790,1791,1792, 818, 855, 856, igr2= 300, 301, 302, 820, 821, 822, &end # # 57 ILE QG2 55 ILE QG2 2.80 (# 690:25 Unique 2.09, 3.41 A) &rst ixpk= 690, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 851, 852, 853, igr2= 820, 821, 822, &end # # 65 ILE HB 65 ILE QG2 2.80 (# 693:25 Unique 2.39, 2.67 A) &rst ixpk= 693, nxpk= 25, iat= 954, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 956, 957, 958, &end # # 65 ILE QD1 65 ILE QG2 2.80 (# 694:25 Unique 2.36, 3.62 A) &rst ixpk= 694, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 963, 964, 965, igr2= 956, 957, 958, &end # # 0 AMB 25-2:695 17 MET ME 2.80 (# 695:25 Single Ambig) &rst ixpk= 695, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.85, r4= 5.60, igr1= 818, 797, 798, 799, 801, 802, 803, 855, 856, igr2= 290, 291, 292, &end # # 130 ILE HB 130 ILE QD1 2.80 (# 696:25 Unique 2.37, 3.14 A) &rst ixpk= 696, nxpk= 25, iat=1976, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1985,1986,1987, &end # # 0 AMB 25-2:697 130 ILE QD1 2.80 (# 697:25 Single Ambig) &rst ixpk= 697, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1982,1983, 25, 26, igr2=1985,1986,1987, &end # # 0 AMB 25-2:698 130 ILE QD1 2.80 (# 698:25 Single Ambig) &rst ixpk= 698, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1982,1983, 469, 470, igr2=1985,1986,1987, &end # # 55 ILE HG1- 55 ILE QD1 2.80 (# 699:25 Unique 2.34, 2.63 A) &rst ixpk= 699, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 824, 825, igr2= 827, 828, 829, &end # # 0 AMB 25-2:700 55 ILE QD1 3.50 (# 700:25 Single Ambig) &rst ixpk= 700, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.81, r4= 6.56, igr1= 818, 797, 798, 799, 801, 802, 803, igr2= 827, 828, 829, &end # # 55 ILE HG1+ 55 ILE QD1 2.80 (# 701:25 Unique 2.34, 2.63 A) &rst ixpk= 701, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 824, 825, igr2= 827, 828, 829, &end # # 17 MET ME 55 ILE QD1 3.50 (# 702:25 Unique 2.30, 3.82 A) &rst ixpk= 702, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 290, 291, 292, igr2= 827, 828, 829, &end # # 0 AMB 25-2:703 57 ILE QD1 2.80 (# 703:25 Single Ambig) &rst ixpk= 703, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 751, 752, 849, igr2= 858, 859, 860, &end # # 17 MET ME 57 ILE QD1 2.80 (# 704:25 Unique 2.99, 5.00 A) &rst ixpk= 704, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 290, 291, 292, igr2= 858, 859, 860, &end # # 0 AMB 25-2:705 127 ILE QD1 2.80 (# 705:25 Single Ambig) &rst ixpk= 705, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1925,1931,1932, igr2=1934,1935,1936, &end # # 127 ILE HG1+ 30 ILE QD1 2.80 (# 706:25 Unique 2.93, 4.10 A) &rst ixpk= 706, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1931,1932, igr2= 472, 473, 474, &end # # 22 ALA MB 30 ILE QD1 2.80 (# 707:25 Unique 2.33, 4.31 A) &rst ixpk= 707, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 352, 353, 354, igr2= 472, 473, 474, &end # # 0 AMB 25-2:708 0 AMB 25-1:708 2.80 (# 708:25 Double Ambig) &rst ixpk= 708, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1= 708, 709, 463, 69, igr2= 711, 712, 713, 472, 473, 474, &end # # 30 ILE HG1+ 30 ILE QD1 2.80 (# 709:25 Unique 2.34, 2.66 A) &rst ixpk= 709, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 469, 470, igr2= 472, 473, 474, &end # # 77 ILE QD1 77 ILE QG2 3.50 (# 710:25 Unique 2.19, 3.86 A) &rst ixpk= 710, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1144,1145,1146, igr2=1137,1138,1139, &end # # 0 AMB 25-2:711 0 AMB 25-1:711 2.80 (# 711:25 Double Ambig) &rst ixpk= 711, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 670, 415, 416, igr2= 711, 712, 713, 472, 473, 474, &end # # 47 ILE HB 47 ILE QD1 2.80 (# 712:25 Unique 2.58, 3.20 A) &rst ixpk= 712, nxpk= 25, iat= 702, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 711, 712, 713, &end # # 0 AMB 25-2:713 95 ILE QD1 2.80 (# 713:25 Single Ambig) &rst ixpk= 713, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.94, r4= 5.69, igr1=1404,1405,1982,1983,1911,1912,1913,1915,1916,1917, igr2=1407,1408,1409, &end # # 95 ILE HG1+ 95 ILE QD1 2.80 (# 714:25 Unique 2.36, 2.66 A) &rst ixpk= 714, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1404,1405, igr2=1407,1408,1409, &end # # 0 AMB 25-2:715 95 ILE QD1 2.80 (# 715:25 Single Ambig) &rst ixpk= 715, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1960,1961,1398, igr2=1407,1408,1409, &end # # 0 AMB 25-2:716 65 ILE QD1 2.80 (# 716:25 Single Ambig) &rst ixpk= 716, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.40, r4= 5.15, igr1= 960, 961, 956, 957, 958, igr2= 963, 964, 965, &end # # 126 LEU MDX 77 ILE QD1 2.80 (# 717:25 Unique 2.27, 4.91 A) &rst ixpk= 717, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1911,1912,1913,1915,1916,1917, igr2=1144,1145,1146, &end # # 77 ILE HG1- 77 ILE QD1 2.80 (# 718:25 Unique 2.34, 2.67 A) &rst ixpk= 718, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1141,1142, igr2=1144,1145,1146, &end # # 77 ILE QG2 77 ILE QD1 2.80 (# 719:25 Unique 2.19, 3.86 A) &rst ixpk= 719, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1=1137,1138,1139, igr2=1144,1145,1146, &end # # 60 GLN HN 60 GLN HA 3.50 (# 720:25 Unique 2.78, 2.90 A) &rst ixpk= 720, nxpk= 25, iat= 882, 884, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:721 125 ASN HA 3.50 (# 721:25 Single Ambig) &rst ixpk= 721, nxpk= 25, iat= -1,1890, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1940,1897,1898, &end # # 47 ILE QD1 43 HIS HA 4.50 (# 722:25 Unique 4.16, 5.53 A) &rst ixpk= 722, nxpk= 25, iat= -1, 645, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 711, 712, 713, &end # # 77 ILE HG1- 77 ILE HA 3.50 (# 723:25 Unique 3.23, 3.54 A) &rst ixpk= 723, nxpk= 25, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1141,1142, &end # # 0 AMB 25-2:724 77 ILE HA 5.50 (# 724:25 Single Ambig) &rst ixpk= 724, nxpk= 25, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 8.64, r4= 9.39, igr1=1170,1171,1172,1174,1175,1176,1400,1401,1402,1105, 1106,1107,1109,1110,1111, &end # # 76 VAL MGY 77 ILE HA 4.50 (# 725:25 Unique 3.38, 5.60 A) &rst ixpk= 725, nxpk= 25, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1121,1122,1123,1125,1126,1127, &end # # 3 LYS HN 3 LYS HB+ 2.80 (# 726:25 Unique 2.65, 3.23 A) &rst ixpk= 726, nxpk= 25, iat= 43, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 47, 48, &end # # 3 LYS HN 2 LYS HB- 4.50 (# 727:25 Unique 3.14, 3.72 A) &rst ixpk= 727, nxpk= 25, iat= 43, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 25, 26, &end # # 30 ILE HA 1 MET HB+ 4.50 (# 730:25 Unique 2.17, 3.31 A) &rst ixpk= 730, nxpk= 25, iat= 461, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 8, 9, &end # # 3 LYS HA 3 LYS HB+ 2.80 (# 731:25 Unique 2.30, 2.67 A) &rst ixpk= 731, nxpk= 25, iat= 45, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 47, 48, &end # # 1 MET HA 1 MET HB+ 2.80 (# 732:25 Unique 2.46, 2.83 A) &rst ixpk= 732, nxpk= 25, iat= 6, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 8, 9, &end # # 1 MET HA 1 MET HB- 2.80 (# 733:25 Unique 2.46, 2.83 A) &rst ixpk= 733, nxpk= 25, iat= 6, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 8, 9, &end # # 73 TYR HA 3 LYS HB+ 2.80 (# 734:25 Unique 1.99, 2.83 A) &rst ixpk= 734, nxpk= 25, iat=1068, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 47, 48, &end # # 0 AMB 25-2:735 0 AMB 25-1:735 2.80 (# 735:25 Double Ambig) &rst ixpk= 735, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.61, r4= 5.36, igr1= 15, 16, 17, 50, 51, igr2= 8, 9, 47, 48, &end # # 1 MET ME 1 MET HG- 5.50 (# 736:25 Unique 2.57, 3.41 A) &rst ixpk= 736, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 15, 16, 17, igr2= 11, 12, &end # # 1 MET HA 1 MET HG- 3.50 (# 737:25 Unique 2.75, 3.38 A) &rst ixpk= 737, nxpk= 25, iat= 6, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 11, 12, &end # # 1 MET HA 1 MET HG+ 3.50 (# 738:25 Unique 2.75, 3.38 A) &rst ixpk= 738, nxpk= 25, iat= 6, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 11, 12, &end # # 30 ILE HA 1 MET HG- 3.50 (# 739:25 Unique 2.46, 3.61 A) &rst ixpk= 739, nxpk= 25, iat= 461, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 11, 12, &end # # 30 ILE HA 1 MET HG+ 3.50 (# 740:25 Unique 2.46, 3.61 A) &rst ixpk= 740, nxpk= 25, iat= 461, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 11, 12, &end # # 2 LYS HN 1 MET HG- 4.50 (# 741:25 Unique 1.93, 3.73 A) &rst ixpk= 741, nxpk= 25, iat= 21, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 11, 12, &end # # 2 LYS HN 1 MET HG+ 4.50 (# 742:25 Unique 1.93, 3.73 A) &rst ixpk= 742, nxpk= 25, iat= 21, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 11, 12, &end # # 31 ALA HN 1 MET HG- 4.50 (# 743:25 Unique 4.02, 4.91 A) &rst ixpk= 743, nxpk= 25, iat= 478, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 11, 12, &end # # 43 HIS HB+ 43 HIS HA 3.50 (# 744:25 Unique 2.26, 2.74 A) &rst ixpk= 744, nxpk= 25, iat= -1, 645, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 647, 648, &end # # 0 AMB 25-2:745 0 AMB 25-1:745 3.50 (# 745:25 Double Ambig) &rst ixpk= 745, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 50, 51, 610, 611, igr2= 23, 645, &end # # 74 ASP HN 2 LYS HB+ 4.50 (# 746:25 Unique 4.29, 5.15 A) &rst ixpk= 746, nxpk= 25, iat=1087, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 25, 26, &end # # 74 ASP HN 2 LYS HB- 4.50 (# 747:25 Unique 4.29, 5.15 A) &rst ixpk= 747, nxpk= 25, iat=1087, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 25, 26, &end # # 2 LYS HA 2 LYS HB- 3.50 (# 748:25 Unique 2.27, 2.72 A) &rst ixpk= 748, nxpk= 25, iat= 23, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 25, 26, &end # # 2 LYS HA 2 LYS HB+ 2.80 (# 749:25 Unique 2.27, 2.72 A) &rst ixpk= 749, nxpk= 25, iat= 23, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 25, 26, &end # # 2 LYS HE- 2 LYS HB- 3.50 (# 750:25 Unique 2.39, 3.56 A) &rst ixpk= 750, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 34, 35, igr2= 25, 26, &end # # 74 ASP HB- 2 LYS HB- 3.50 (# 751:25 Unique 2.24, 3.65 A) &rst ixpk= 751, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1091,1092, igr2= 25, 26, &end # # 30 ILE QG2 2 LYS HB- 3.50 (# 752:25 Unique 2.07, 3.89 A) &rst ixpk= 752, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 465, 466, 467, igr2= 25, 26, &end # # 0 AMB 25-2:753 2 LYS HB- 3.50 (# 753:25 Single Ambig) &rst ixpk= 753, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1105,1106,1107,1109,1110,1111,1985,1986,1987, igr2= 25, 26, &end # # 23 LYS HB+ 23 LYS HG- 2.80 (# 754:25 Unique 2.36, 2.77 A) &rst ixpk= 754, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 362, 363, igr2= 365, 366, &end # # 74 ASP HB- 2 LYS HG- 4.50 (# 755:25 Unique 3.46, 4.27 A) &rst ixpk= 755, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1091,1092, igr2= 28, 29, &end # # 2 LYS HE+ 2 LYS HG+ 2.80 (# 756:25 Unique 2.44, 3.51 A) &rst ixpk= 756, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 34, 35, igr2= 28, 29, &end # # 2 LYS HE- 2 LYS HG- 2.80 (# 757:25 Unique 2.44, 3.51 A) &rst ixpk= 757, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 34, 35, igr2= 28, 29, &end # # 2 LYS HA 2 LYS HG- 3.50 (# 758:25 Unique 2.47, 3.19 A) &rst ixpk= 758, nxpk= 25, iat= 23, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 28, 29, &end # # 2 LYS HN 2 LYS HG+ 3.50 (# 761:25 Unique 2.03, 3.44 A) &rst ixpk= 761, nxpk= 25, iat= 21, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 28, 29, &end # # 74 ASP HN 2 LYS HG- 5.50 (# 762:25 Unique 5.98, 6.31 A) &rst ixpk= 762, nxpk= 25, iat=1087, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 28, 29, &end # # 3 LYS HN 0 AMB 25-1:763 4.50 (# 763:25 Single Ambig) &rst ixpk= 763, nxpk= 25, iat= 43, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 53, 54, 31, 32, &end # # 74 ASP HN 3 LYS HD+ 4.50 (# 764:25 Unique 4.36, 5.17 A) &rst ixpk= 764, nxpk= 25, iat=1087, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 53, 54, &end # # 3 LYS HA 0 AMB 25-1:765 4.50 (# 765:25 Single Ambig) &rst ixpk= 765, nxpk= 25, iat= 45, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 53, 54, 31, 32, &end # # 73 TYR HA 3 LYS HD+ 3.50 (# 766:25 Unique 2.45, 3.43 A) &rst ixpk= 766, nxpk= 25, iat=1068, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 53, 54, &end # # 0 AMB 25-2:767 0 AMB 25-1:767 3.50 (# 767:25 Double Ambig) &rst ixpk= 767, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 6, 23,1993, igr2= 31, 32, 31, 32, 31, 32, &end # # 0 AMB 25-2:768 2 LYS HD- 3.50 (# 768:25 Single Ambig) &rst ixpk= 768, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 6, 23, igr2= 31, 32, &end # # 2 LYS HE- 2 LYS HD+ 3.50 (# 769:25 Unique 2.22, 2.72 A) &rst ixpk= 769, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 34, 35, igr2= 31, 32, &end # # 0 AMB 25-2:770 2 LYS HD- 2.80 (# 770:25 Single Ambig) &rst ixpk= 770, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 465, 466, 467,1978,1979,1980, igr2= 31, 32, &end # # 4 VAL MGY 3 LYS HA 3.50 (# 771:25 Unique 3.31, 5.61 A) &rst ixpk= 771, nxpk= 25, iat= -1, 45, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 71, 72, 73, 75, 76, 77, &end # # 3 LYS HG+ 3 LYS HA 2.80 (# 772:25 Unique 2.66, 3.02 A) &rst ixpk= 772, nxpk= 25, iat= -1, 45, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 50, 51, &end # # 100 GLN HB- 79 LEU HA 5.50 (# 773:25 Unique 4.72, 6.19 A) &rst ixpk= 773, nxpk= 25, iat= -1,1163, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1488,1489, &end # # 73 TYR HB+ 3 LYS HA 4.50 (# 774:25 Unique 4.69, 5.60 A) &rst ixpk= 774, nxpk= 25, iat= -1, 45, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1070,1071, &end # # 73 TYR HD 3 LYS HA 5.50 (# 775:25 Unique 3.89, 5.83 A) &rst ixpk= 775, nxpk= 25, iat= -1, 45, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1074,1083, &end # # 31 ALA HN 3 LYS HA 2.80 (# 776:25 Unique 2.52, 2.79 A) &rst ixpk= 776, nxpk= 25, iat= 478, 45, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 3 LYS HN 3 LYS HA 3.50 (# 777:25 Unique 2.93, 2.96 A) &rst ixpk= 777, nxpk= 25, iat= 43, 45, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:778 4 VAL HB 3.50 (# 778:25 Single Ambig) &rst ixpk= 778, nxpk= 25, iat= -1, 69, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 504, 478, &end # # 73 TYR HD 3 LYS HB+ 3.50 (# 779:25 Unique 2.28, 3.89 A) &rst ixpk= 779, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1074,1083, igr2= 47, 48, &end # # 3 LYS HE+ 3 LYS HG+ 4.50 (# 780:25 Unique 2.51, 3.38 A) &rst ixpk= 780, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 56, 57, igr2= 50, 51, &end # # 3 LYS HA 3 LYS HG+ 4.50 (# 781:25 Unique 2.66, 3.02 A) &rst ixpk= 781, nxpk= 25, iat= 45, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 50, 51, &end # # 3 LYS HA 3 LYS HG- 3.50 (# 782:25 Unique 2.66, 3.02 A) &rst ixpk= 782, nxpk= 25, iat= 45, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 50, 51, &end # # 3 LYS HA 3 LYS HG+ 3.50 (# 783:25 Unique 2.66, 3.02 A) &rst ixpk= 783, nxpk= 25, iat= 45, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 50, 51, &end # # 130 ILE HN 130 ILE HG1+ 2.80 (# 784:25 Unique 1.88, 2.22 A) &rst ixpk= 784, nxpk= 25, iat=1972, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1982,1983, &end # # 130 ILE HN 130 ILE HG1- 2.80 (# 785:25 Unique 1.88, 2.22 A) &rst ixpk= 785, nxpk= 25, iat=1972, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1982,1983, &end # # 3 LYS HN 3 LYS HG+ 3.50 (# 786:25 Unique 2.14, 2.86 A) &rst ixpk= 786, nxpk= 25, iat= 43, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 50, 51, &end # # 3 LYS HN 3 LYS HG- 5.50 (# 787:25 Unique 2.14, 2.86 A) &rst ixpk= 787, nxpk= 25, iat= 43, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 50, 51, &end # # 0 AMB 25-2:789 0 AMB 25-1:789 3.50 (# 789:25 Double Ambig) &rst ixpk= 789, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 439,1974, igr2= 34, 35, 34, 35, 450, 451, &end # # 131 SER HA 2 LYS HE+ 3.50 (# 790:25 Unique 2.33, 3.59 A) &rst ixpk= 790, nxpk= 25, iat=1993, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 34, 35, &end # # 0 AMB 25-2:791 4 VAL HA 5.50 (# 791:25 Single Ambig) &rst ixpk= 791, nxpk= 25, iat= -1, 67, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 465, 466, 467,1978,1979,1980,1407,1408,1409,1400, 1401,1402, &end # # 0 AMB 25-2:792 4 VAL HA 4.50 (# 792:25 Single Ambig) &rst ixpk= 792, nxpk= 25, iat= -1, 67, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 85, 86,1911,1912,1913,1915,1916,1917, &end # # 4 VAL HB 4 VAL HA 3.50 (# 793:25 Unique 3.00, 3.02 A) &rst ixpk= 793, nxpk= 25, iat= 69, 67, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 32 VAL HA 4 VAL HB 2.80 (# 794:25 Unique 2.26, 2.56 A) &rst ixpk= 794, nxpk= 25, iat= 490, 69, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 32 VAL MGX 4 VAL HB 3.50 (# 795:25 Unique 2.26, 4.14 A) &rst ixpk= 795, nxpk= 25, iat= -1, 69, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 494, 495, 496, 498, 499, 500, &end # # 32 VAL MGY 4 VAL HB 2.80 (# 796:25 Unique 2.26, 4.14 A) &rst ixpk= 796, nxpk= 25, iat= -1, 69, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 494, 495, 496, 498, 499, 500, &end # # 75 VAL HB 4 VAL MGX 3.50 (# 799:25 Unique 2.15, 3.60 A) &rst ixpk= 799, nxpk= 25, iat=1103, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 71, 72, 73, 75, 76, 77, &end # # 90 TRP HB+ 91 VAL MGY 4.50 (# 800:25 Unique 3.00, 5.27 A) &rst ixpk= 800, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1312,1313, igr2=1338,1339,1340,1342,1343,1344, &end # # 4 VAL HA 4 VAL MGX 3.50 (# 803:25 Unique 2.25, 3.15 A) &rst ixpk= 803, nxpk= 25, iat= 67, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 71, 72, 73, 75, 76, 77, &end # # 76 VAL HA 4 VAL MGX 5.50 (# 804:25 Unique 3.82, 5.73 A) &rst ixpk= 804, nxpk= 25, iat=1117, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 71, 72, 73, 75, 76, 77, &end # # 6 PHE HD 4 VAL MGX 3.50 (# 805:25 Unique 3.26, 6.30 A) &rst ixpk= 805, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 106, 114, igr2= 71, 72, 73, 75, 76, 77, &end # # 96 PHE HD 91 VAL MGY 3.50 (# 806:25 Unique 2.32, 6.16 A) &rst ixpk= 806, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1421,1429, igr2=1338,1339,1340,1342,1343,1344, &end # # 5 MET HN 4 VAL MGX 3.50 (# 808:25 Unique 2.16, 3.84 A) &rst ixpk= 808, nxpk= 25, iat= 81, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 71, 72, 73, 75, 76, 77, &end # # 4 VAL HN 4 VAL MGX 4.50 (# 809:25 Unique 2.55, 4.08 A) &rst ixpk= 809, nxpk= 25, iat= 65, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 71, 72, 73, 75, 76, 77, &end # # 4 VAL HN 4 VAL MGY 3.50 (# 810:25 Unique 2.55, 4.08 A) &rst ixpk= 810, nxpk= 25, iat= 65, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 71, 72, 73, 75, 76, 77, &end # # 75 VAL HN 4 VAL MGY 4.50 (# 811:25 Unique 4.03, 5.31 A) &rst ixpk= 811, nxpk= 25, iat=1099, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 71, 72, 73, 75, 76, 77, &end # # 6 PHE HE 4 VAL MGY 5.50 (# 812:25 Unique 2.25, 4.90 A) &rst ixpk= 812, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 108, 112, igr2= 71, 72, 73, 75, 76, 77, &end # # 30 ILE HG1+ 4 VAL MGY 3.50 (# 815:25 Unique 3.11, 6.12 A) &rst ixpk= 815, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 469, 470, igr2= 71, 72, 73, 75, 76, 77, &end # # 126 LEU MDY 4 VAL MGY 2.80 (# 816:25 Unique 2.30, 4.44 A) &rst ixpk= 816, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1=1911,1912,1913,1915,1916,1917, igr2= 71, 72, 73, 75, 76, 77, &end # # 5 MET HB- 5 MET HA 3.50 (# 817:25 Unique 2.40, 2.75 A) &rst ixpk= 817, nxpk= 25, iat= -1, 83, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 85, 86, &end # # 5 MET HG+ 5 MET HA 3.50 (# 818:25 Unique 2.30, 3.41 A) &rst ixpk= 818, nxpk= 25, iat= -1, 83, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 88, 89, &end # # 5 MET HB+ 5 MET HA 3.50 (# 819:25 Unique 2.40, 2.75 A) &rst ixpk= 819, nxpk= 25, iat= -1, 83, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 85, 86, &end # # 34 SER HA 5 MET HA 4.50 (# 820:25 Unique 3.63, 3.93 A) &rst ixpk= 820, nxpk= 25, iat= 520, 83, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 5 MET HN 5 MET HA 3.50 (# 821:25 Unique 2.92, 2.95 A) &rst ixpk= 821, nxpk= 25, iat= 81, 83, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 77 ILE HN 5 MET HB+ 4.50 (# 822:25 Unique 3.41, 4.50 A) &rst ixpk= 822, nxpk= 25, iat=1131, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 85, 86, &end # # 49 MET HA 49 MET HB- 3.50 (# 823:25 Unique 2.47, 2.80 A) &rst ixpk= 823, nxpk= 25, iat= 729, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 731, 732, &end # # 0 AMB 25-2:824 0 AMB 25-1:824 4.50 (# 824:25 Double Ambig) &rst ixpk= 824, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=1070,1071, 56, 57, igr2= 85, 86, 85, 86, &end # # 49 MET HG+ 49 MET HB- 2.80 (# 825:25 Unique 2.16, 2.61 A) &rst ixpk= 825, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 734, 735, igr2= 731, 732, &end # # 76 VAL MGX 5 MET HB+ 3.50 (# 826:25 Unique 2.14, 4.91 A) &rst ixpk= 826, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1121,1122,1123,1125,1126,1127, igr2= 85, 86, &end # # 7 VAL MGY 5 MET HB+ 3.50 (# 827:25 Unique 4.07, 6.41 A) &rst ixpk= 827, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 124, 125, 126, 128, 129, 130, igr2= 85, 86, &end # # 5 MET HA 5 MET HB- 3.50 (# 828:25 Unique 2.40, 2.75 A) &rst ixpk= 828, nxpk= 25, iat= 83, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 85, 86, &end # # 5 MET HN 5 MET HB- 4.50 (# 829:25 Unique 2.63, 3.02 A) &rst ixpk= 829, nxpk= 25, iat= 81, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 85, 86, &end # # 90 TRP HZ3 5 MET HB- 5.50 (# 830:25 Unique 2.97, 3.70 A) &rst ixpk= 830, nxpk= 25, iat=1325, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 85, 86, &end # # 6 PHE HE 5 MET HB- 5.50 (# 831:25 Unique 6.58, 7.78 A) &rst ixpk= 831, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 108, 112, igr2= 85, 86, &end # # 76 VAL MGX 5 MET HB- 4.50 (# 832:25 Unique 2.14, 4.91 A) &rst ixpk= 832, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1121,1122,1123,1125,1126,1127, igr2= 85, 86, &end # # 5 MET ME 5 MET HB- 4.50 (# 833:25 Unique 2.30, 4.15 A) &rst ixpk= 833, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 92, 93, 94, igr2= 85, 86, &end # # 7 VAL MGY 5 MET HG+ 3.50 (# 834:25 Unique 2.18, 4.67 A) &rst ixpk= 834, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 124, 125, 126, 128, 129, 130, igr2= 88, 89, &end # # 5 MET ME 5 MET HG+ 3.50 (# 835:25 Unique 2.30, 3.54 A) &rst ixpk= 835, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 92, 93, 94, igr2= 88, 89, &end # # 5 MET HB- 5 MET HG+ 2.80 (# 836:25 Unique 2.36, 2.61 A) &rst ixpk= 836, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 85, 86, igr2= 88, 89, &end # # 5 MET HA 5 MET HG+ 5.50 (# 837:25 Unique 2.30, 3.41 A) &rst ixpk= 837, nxpk= 25, iat= 83, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 88, 89, &end # # 63 ASP HN 35 CYS HA 4.50 (# 838:25 Unique 2.19, 3.84 A) &rst ixpk= 838, nxpk= 25, iat= 924, 531, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 36 GLY HN 35 CYS HA 2.80 (# 839:25 Unique 2.19, 2.46 A) &rst ixpk= 839, nxpk= 25, iat= 540, 531, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 6 PHE HN 6 PHE HA 4.50 (# 840:25 Unique 2.95, 2.97 A) &rst ixpk= 840, nxpk= 25, iat= 98, 100, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:841 0 AMB 25-1:841 5.50 (# 841:25 Double Ambig) &rst ixpk= 841, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 134, 518, igr2= 531, 100, &end # # 6 PHE HD 6 PHE HA 3.50 (# 842:25 Unique 2.13, 3.45 A) &rst ixpk= 842, nxpk= 25, iat= -1, 100, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 106, 114, &end # # 68 PHE HZ 35 CYS HA 5.50 (# 843:25 Unique 3.65, 4.55 A) &rst ixpk= 843, nxpk= 25, iat=1010, 531, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 35 CYS HB+ 35 CYS HA 2.80 (# 846:25 Unique 2.41, 2.55 A) &rst ixpk= 846, nxpk= 25, iat= -1, 531, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 533, 534, &end # # 77 ILE HB 6 PHE HA 2.80 (# 848:25 Unique 2.42, 2.76 A) &rst ixpk= 848, nxpk= 25, iat=1135, 100, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 79 LEU MDX 6 PHE HA 4.50 (# 849:25 Unique 3.20, 5.43 A) &rst ixpk= 849, nxpk= 25, iat= -1, 100, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1170,1171,1172,1174,1175,1176, &end # # 126 LEU MDX 6 PHE HA 5.50 (# 851:25 Unique 6.54, 7.96 A) &rst ixpk= 851, nxpk= 25, iat= -1, 100, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1911,1912,1913,1915,1916,1917, &end # # 7 VAL MGY 6 PHE HA 3.50 (# 852:25 Unique 3.15, 5.51 A) &rst ixpk= 852, nxpk= 25, iat= -1, 100, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 124, 125, 126, 128, 129, 130, &end # # 18 ALA MB 6 PHE HB- 5.50 (# 853:25 Unique 2.94, 4.68 A) &rst ixpk= 853, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 300, 301, 302, igr2= 102, 103, &end # # 18 ALA MB 6 PHE HB+ 5.50 (# 854:25 Unique 2.94, 4.68 A) &rst ixpk= 854, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 300, 301, 302, igr2= 102, 103, &end # # 79 LEU MDX 6 PHE HB- 4.50 (# 855:25 Unique 2.75, 5.56 A) &rst ixpk= 855, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1170,1171,1172,1174,1175,1176, igr2= 102, 103, &end # # 79 LEU MDX 6 PHE HB+ 4.50 (# 856:25 Unique 2.75, 5.56 A) &rst ixpk= 856, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1170,1171,1172,1174,1175,1176, igr2= 102, 103, &end # # 0 AMB 25-2:857 6 PHE HB- 5.50 (# 857:25 Single Ambig) &rst ixpk= 857, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1135,1165,1166, igr2= 102, 103, &end # # 0 AMB 25-2:858 0 AMB 25-1:858 4.50 (# 858:25 Double Ambig) &rst ixpk= 858, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1135,1165,1166, igr2= 102, 103, 102, 103, &end # # 0 AMB 25-2:859 6 PHE HB- 3.50 (# 859:25 Single Ambig) &rst ixpk= 859, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 522, 523, 253, igr2= 102, 103, &end # # 0 AMB 25-2:860 0 AMB 25-1:860 3.50 (# 860:25 Double Ambig) &rst ixpk= 860, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 522, 523, 253, igr2= 102, 103, 102, 103, &end # # 123 VAL HA 126 LEU HB+ 3.50 (# 861:25 Unique 2.78, 3.67 A) &rst ixpk= 861, nxpk= 25, iat=1859, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1906,1907, &end # # 126 LEU HA 126 LEU HB+ 3.50 (# 862:25 Unique 2.17, 2.56 A) &rst ixpk= 862, nxpk= 25, iat=1904, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1906,1907, &end # # 6 PHE HA 6 PHE HB- 3.50 (# 863:25 Unique 2.43, 2.75 A) &rst ixpk= 863, nxpk= 25, iat= 100, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 102, 103, &end # # 6 PHE HA 6 PHE HB+ 4.50 (# 864:25 Unique 2.43, 2.75 A) &rst ixpk= 864, nxpk= 25, iat= 100, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 102, 103, &end # # 6 PHE HD 6 PHE HB- 3.50 (# 865:25 Unique 2.42, 3.09 A) &rst ixpk= 865, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 106, 114, igr2= 102, 103, &end # # 6 PHE HD 6 PHE HB+ 3.50 (# 866:25 Unique 2.42, 3.09 A) &rst ixpk= 866, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 106, 114, igr2= 102, 103, &end # # 6 PHE HN 6 PHE HB- 5.50 (# 867:25 Unique 2.46, 3.12 A) &rst ixpk= 867, nxpk= 25, iat= 98, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 102, 103, &end # # 6 PHE HN 6 PHE HB+ 4.50 (# 868:25 Unique 2.46, 3.12 A) &rst ixpk= 868, nxpk= 25, iat= 98, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 102, 103, &end # # 35 CYS HN 7 VAL HA 4.50 (# 869:25 Unique 2.59, 2.92 A) &rst ixpk= 869, nxpk= 25, iat= 529, 120, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 8 CYS HN 7 VAL HA 3.50 (# 870:25 Unique 2.08, 2.20 A) &rst ixpk= 870, nxpk= 25, iat= 134, 120, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 7 VAL HB 7 VAL HA 4.50 (# 871:25 Unique 3.00, 3.01 A) &rst ixpk= 871, nxpk= 25, iat= 122, 120, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 7 VAL MGX 7 VAL HA 3.50 (# 872:25 Unique 2.40, 3.17 A) &rst ixpk= 872, nxpk= 25, iat= -1, 120, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 124, 125, 126, 128, 129, 130, &end # # 7 VAL MGY 7 VAL HA 3.50 (# 873:25 Unique 2.40, 3.17 A) &rst ixpk= 873, nxpk= 25, iat= -1, 120, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 124, 125, 126, 128, 129, 130, &end # # 78 SER HA 7 VAL HB 4.50 (# 874:25 Unique 1.99, 2.05 A) &rst ixpk= 874, nxpk= 25, iat=1152, 122, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 7 VAL HA 7 VAL HB 4.50 (# 876:25 Unique 3.00, 3.01 A) &rst ixpk= 876, nxpk= 25, iat= 120, 122, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 7 VAL HN 7 VAL HB 2.80 (# 877:25 Unique 2.62, 2.77 A) &rst ixpk= 877, nxpk= 25, iat= 118, 122, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 7 VAL HN 7 VAL MGY 3.50 (# 878:25 Unique 2.17, 3.92 A) &rst ixpk= 878, nxpk= 25, iat= 118, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 124, 125, 126, 128, 129, 130, &end # # 8 CYS HN 7 VAL MGX 3.50 (# 879:25 Unique 2.31, 4.42 A) &rst ixpk= 879, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 124, 125, 126, 128, 129, 130, &end # # 8 CYS HN 7 VAL MGY 5.50 (# 880:25 Unique 2.31, 4.42 A) &rst ixpk= 880, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 124, 125, 126, 128, 129, 130, &end # # 36 GLY HA- 7 VAL MGX 4.50 (# 881:25 Unique 2.49, 6.10 A) &rst ixpk= 881, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 542, 543, igr2= 124, 125, 126, 128, 129, 130, &end # # 7 VAL HA 7 VAL MGX 3.50 (# 882:25 Unique 2.40, 3.17 A) &rst ixpk= 882, nxpk= 25, iat= 120, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 124, 125, 126, 128, 129, 130, &end # # 7 VAL HA 7 VAL MGY 3.50 (# 883:25 Unique 2.40, 3.17 A) &rst ixpk= 883, nxpk= 25, iat= 120, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 124, 125, 126, 128, 129, 130, &end # # 6 PHE HA 7 VAL MGY 4.50 (# 884:25 Unique 3.15, 5.51 A) &rst ixpk= 884, nxpk= 25, iat= 100, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 124, 125, 126, 128, 129, 130, &end # # 90 TRP HB+ 7 VAL MGY 5.50 (# 886:25 Unique 5.07, 7.47 A) &rst ixpk= 886, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1312,1313, igr2= 124, 125, 126, 128, 129, 130, &end # # 90 TRP HB+ 7 VAL MGX 5.50 (# 887:25 Unique 5.07, 7.47 A) &rst ixpk= 887, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1312,1313, igr2= 124, 125, 126, 128, 129, 130, &end # # 79 LEU HB+ 7 VAL MGY 5.50 (# 888:25 Unique 5.52, 7.61 A) &rst ixpk= 888, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1165,1166, igr2= 124, 125, 126, 128, 129, 130, &end # # 0 AMB 25-2:889 7 VAL MGY 5.50 (# 889:25 Single Ambig) &rst ixpk= 889, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3=10.25, r4=11.00, igr1=1121,1122,1123,1125,1126,1127, 954, igr2= 124, 125, 126, 128, 129, 130, &end # # 76 VAL MGY 7 VAL MGY 4.50 (# 890:25 Unique 2.59, 6.26 A) &rst ixpk= 890, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=1121,1122,1123,1125,1126,1127, igr2= 124, 125, 126, 128, 129, 130, &end # # 65 ILE QD1 7 VAL MGX 3.50 (# 891:25 Unique 2.19, 4.43 A) &rst ixpk= 891, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 963, 964, 965, igr2= 124, 125, 126, 128, 129, 130, &end # # 65 ILE QD1 7 VAL MGY 4.50 (# 892:25 Unique 2.19, 4.43 A) &rst ixpk= 892, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 963, 964, 965, igr2= 124, 125, 126, 128, 129, 130, &end # # 57 ILE QD1 17 MET HA 5.50 (# 893:25 Unique 2.24, 3.50 A) &rst ixpk= 893, nxpk= 25, iat= -1, 281, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 858, 859, 860, &end # # 17 MET ME 17 MET HA 3.50 (# 894:25 Unique 1.94, 3.08 A) &rst ixpk= 894, nxpk= 25, iat= -1, 281, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 290, 291, 292, &end # # 119 VAL MGX 17 MET HA 5.50 (# 895:25 Unique 4.75, 6.88 A) &rst ixpk= 895, nxpk= 25, iat= -1, 281, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1786,1787,1788,1790,1791,1792, &end # # 17 MET HB- 17 MET HA 2.80 (# 896:25 Unique 2.37, 2.77 A) &rst ixpk= 896, nxpk= 25, iat= -1, 281, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 283, 284, &end # # 50 MET HG+ 17 MET HA 4.50 (# 897:25 Unique 3.30, 4.12 A) &rst ixpk= 897, nxpk= 25, iat= -1, 281, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 751, 752, &end # # 17 MET HG+ 17 MET HA 3.50 (# 898:25 Unique 2.36, 3.36 A) &rst ixpk= 898, nxpk= 25, iat= -1, 281, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 286, 287, &end # # 17 MET HN 17 MET HA 3.50 (# 899:25 Unique 2.82, 2.87 A) &rst ixpk= 899, nxpk= 25, iat= 279, 281, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 119 VAL HN 118 GLN HG- 5.50 (# 900:25 Unique 3.99, 4.60 A) &rst ixpk= 900, nxpk= 25, iat=1780, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1770,1771, &end # # 100 GLN HE2+ 100 GLN HG+ 3.50 (# 901:25 Unique 2.22, 3.42 A) &rst ixpk= 901, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1496,1497, igr2=1491,1492, &end # # 22 ALA MB 18 ALA HA 4.50 (# 902:25 Unique 4.35, 5.31 A) &rst ixpk= 902, nxpk= 25, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 352, 353, 354, &end # # 123 VAL HB 18 ALA HA 5.50 (# 903:25 Unique 4.32, 4.66 A) &rst ixpk= 903, nxpk= 25, iat=1861, 298, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 119 VAL HB 18 ALA HA 4.50 (# 904:25 Unique 4.40, 4.48 A) &rst ixpk= 904, nxpk= 25, iat=1784, 298, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:905 18 ALA HA 5.50 (# 905:25 Single Ambig) &rst ixpk= 905, nxpk= 25, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1798, 102, 103, &end # # 21 PHE HB- 18 ALA HA 3.50 (# 906:25 Unique 2.71, 3.68 A) &rst ixpk= 906, nxpk= 25, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 332, 333, &end # # 21 PHE HB+ 18 ALA HA 4.50 (# 907:25 Unique 2.71, 3.68 A) &rst ixpk= 907, nxpk= 25, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 332, 333, &end # # 0 AMB 25-2:908 18 ALA HA 4.50 (# 908:25 Single Ambig) &rst ixpk= 908, nxpk= 25, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 281, 350, &end # # 21 PHE HD 18 ALA HA 3.50 (# 909:25 Unique 2.82, 4.73 A) &rst ixpk= 909, nxpk= 25, iat= -1, 298, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 336, 344, &end # # 18 ALA HN 18 ALA HA 3.50 (# 910:25 Unique 2.81, 2.85 A) &rst ixpk= 910, nxpk= 25, iat= 296, 298, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 21 PHE HN 18 ALA HA 4.50 (# 911:25 Unique 3.23, 3.35 A) &rst ixpk= 911, nxpk= 25, iat= 328, 298, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 56 ASP HN 55 ILE QG2 3.50 (# 912:25 Unique 2.08, 3.01 A) &rst ixpk= 912, nxpk= 25, iat= 833, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 820, 821, 822, &end # # 19 GLU HN 18 ALA MB 3.50 (# 913:25 Unique 2.64, 3.59 A) &rst ixpk= 913, nxpk= 25, iat= 306, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 300, 301, 302, &end # # 18 ALA HN 18 ALA MB 3.50 (# 914:25 Unique 2.34, 2.88 A) &rst ixpk= 914, nxpk= 25, iat= 296, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 300, 301, 302, &end # # 6 PHE HE 18 ALA MB 3.50 (# 916:25 Unique 2.73, 4.85 A) &rst ixpk= 916, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 108, 112, igr2= 300, 301, 302, &end # # 99 TRP HZ3 18 ALA MB 3.50 (# 917:25 Unique 2.36, 3.54 A) &rst ixpk= 917, nxpk= 25, iat=1477, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 300, 301, 302, &end # # 55 ILE HA 55 ILE QG2 3.50 (# 919:25 Unique 2.65, 3.36 A) &rst ixpk= 919, nxpk= 25, iat= 816, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 820, 821, 822, &end # # 15 SER HA 18 ALA MB 2.80 (# 920:25 Unique 2.47, 3.35 A) &rst ixpk= 920, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 300, 301, 302, &end # # 20 GLY HA+ 55 ILE QG2 3.50 (# 921:25 Unique 2.29, 3.63 A) &rst ixpk= 921, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 323, 324, igr2= 820, 821, 822, &end # # 56 ASP HB+ 55 ILE QG2 4.50 (# 922:25 Unique 3.99, 5.31 A) &rst ixpk= 922, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 837, 838, igr2= 820, 821, 822, &end # # 6 PHE HB- 18 ALA MB 3.50 (# 923:25 Unique 2.94, 4.68 A) &rst ixpk= 923, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 102, 103, igr2= 300, 301, 302, &end # # 0 AMB 25-2:924 0 AMB 25-1:924 3.50 (# 924:25 Double Ambig) &rst ixpk= 924, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 283, 284, 313, 314, igr2= 300, 301, 302, 820, 821, 822, &end # # 50 MET HB- 55 ILE QG2 3.50 (# 925:25 Unique 2.26, 3.75 A) &rst ixpk= 925, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 748, 749, igr2= 820, 821, 822, &end # # 18 ALA MB 19 GLU HA 5.50 (# 927:25 Unique 4.20, 5.00 A) &rst ixpk= 927, nxpk= 25, iat= -1, 308, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 300, 301, 302, &end # # 32 VAL MGY 19 GLU HA 3.50 (# 928:25 Unique 2.04, 4.11 A) &rst ixpk= 928, nxpk= 25, iat= -1, 308, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 494, 495, 496, 498, 499, 500, &end # # 6 PHE HD 19 GLU HA 4.50 (# 929:25 Unique 3.07, 4.50 A) &rst ixpk= 929, nxpk= 25, iat= -1, 308, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 106, 114, &end # # 6 PHE HE 19 GLU HA 3.50 (# 930:25 Unique 2.56, 4.45 A) &rst ixpk= 930, nxpk= 25, iat= -1, 308, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 108, 112, &end # # 0 AMB 25-2:931 19 GLU HA 3.50 (# 931:25 Single Ambig) &rst ixpk= 931, nxpk= 25, iat= -1, 308, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 306, 321, &end # # 23 LYS HN 19 GLU HA 5.50 (# 932:25 Unique 3.35, 3.64 A) &rst ixpk= 932, nxpk= 25, iat= 358, 308, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 22 ALA HN 19 GLU HA 5.50 (# 933:25 Unique 3.07, 3.35 A) &rst ixpk= 933, nxpk= 25, iat= 348, 308, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 32 VAL MGX 19 GLU HG+ 3.50 (# 934:25 Unique 2.10, 4.33 A) &rst ixpk= 934, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 494, 495, 496, 498, 499, 500, igr2= 313, 314, &end # # 19 GLU HA 19 GLU HG+ 3.50 (# 935:25 Unique 2.39, 2.78 A) &rst ixpk= 935, nxpk= 25, iat= 308, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 313, 314, &end # # 0 AMB 25-2:936 0 AMB 25-1:936 4.50 (# 936:25 Double Ambig) &rst ixpk= 936, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 321, 306, igr2= 313, 314, 313, 314, &end # # 21 PHE HN 20 GLY HA- 4.50 (# 937:25 Unique 2.68, 3.18 A) &rst ixpk= 937, nxpk= 25, iat= 328, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 323, 324, &end # # 21 PHE HN 20 GLY HA+ 4.50 (# 938:25 Unique 2.68, 3.18 A) &rst ixpk= 938, nxpk= 25, iat= 328, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 323, 324, &end # # 20 GLY HN 20 GLY HA+ 2.80 (# 939:25 Unique 2.25, 2.57 A) &rst ixpk= 939, nxpk= 25, iat= 321, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 323, 324, &end # # 20 GLY HN 20 GLY HA- 2.80 (# 940:25 Unique 2.25, 2.57 A) &rst ixpk= 940, nxpk= 25, iat= 321, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 323, 324, &end # # 23 LYS HE+ 20 GLY HA- 4.50 (# 941:25 Unique 1.99, 4.21 A) &rst ixpk= 941, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 371, 372, igr2= 323, 324, &end # # 23 LYS HE+ 20 GLY HA+ 5.50 (# 942:25 Unique 1.99, 4.21 A) &rst ixpk= 942, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 371, 372, igr2= 323, 324, &end # # 0 AMB 25-2:943 20 GLY HA- 4.50 (# 943:25 Single Ambig) &rst ixpk= 943, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 313, 314, 362, 363, igr2= 323, 324, &end # # 23 LYS HG+ 20 GLY HA- 3.50 (# 944:25 Unique 2.23, 3.96 A) &rst ixpk= 944, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 365, 366, igr2= 323, 324, &end # # 23 LYS HG+ 20 GLY HA+ 4.50 (# 945:25 Unique 2.23, 3.96 A) &rst ixpk= 945, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 365, 366, igr2= 323, 324, &end # # 0 AMB 25-2:946 0 AMB 25-1:946 4.50 (# 946:25 Double Ambig) &rst ixpk= 946, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1= 313, 314, 362, 363, igr2= 323, 324, 323, 324, &end # # 19 GLU HB+ 20 GLY HA+ 5.50 (# 947:25 Unique 4.06, 5.18 A) &rst ixpk= 947, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 310, 311, igr2= 323, 324, &end # # 0 AMB 25-2:948 20 GLY HA- 4.50 (# 948:25 Single Ambig) &rst ixpk= 948, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 310, 311, 748, 749, igr2= 323, 324, &end # # 23 LYS HG- 20 GLY HA- 4.50 (# 949:25 Unique 2.23, 3.96 A) &rst ixpk= 949, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 365, 366, igr2= 323, 324, &end # # 57 ILE QG2 20 GLY HA- 2.80 (# 950:25 Unique 2.56, 3.38 A) &rst ixpk= 950, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 851, 852, 853, igr2= 323, 324, &end # # 55 ILE QG2 20 GLY HA+ 3.50 (# 951:25 Unique 2.29, 3.63 A) &rst ixpk= 951, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 820, 821, 822, igr2= 323, 324, &end # # 55 ILE QG2 20 GLY HA- 3.50 (# 952:25 Unique 2.29, 3.63 A) &rst ixpk= 952, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 820, 821, 822, igr2= 323, 324, &end # # 55 ILE QD1 21 PHE HA 3.50 (# 953:25 Unique 2.90, 3.62 A) &rst ixpk= 953, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 827, 828, 829, &end # # 55 ILE QG2 21 PHE HA 5.50 (# 954:25 Unique 4.62, 6.05 A) &rst ixpk= 954, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 820, 821, 822, &end # # 17 MET ME 21 PHE HA 4.50 (# 955:25 Unique 3.54, 4.91 A) &rst ixpk= 955, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 290, 291, 292, &end # # 0 AMB 25-2:956 21 PHE HA 3.50 (# 956:25 Single Ambig) &rst ixpk= 956, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1863,1864,1865,1867,1868,1869, 403, 404, 405, 407, 408, 409, &end # # 0 AMB 25-2:957 21 PHE HA 3.50 (# 957:25 Single Ambig) &rst ixpk= 957, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 386, 387, 388,1863,1864,1865,1867,1868,1869, &end # # 22 ALA MB 21 PHE HA 5.50 (# 958:25 Unique 5.75, 6.09 A) &rst ixpk= 958, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 352, 353, 354, &end # # 25 LEU HG 21 PHE HA 3.50 (# 959:25 Unique 3.59, 3.63 A) &rst ixpk= 959, nxpk= 25, iat= 401, 330, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 21 PHE HB- 21 PHE HA 3.50 (# 960:25 Unique 2.48, 2.78 A) &rst ixpk= 960, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 332, 333, &end # # 21 PHE HB+ 21 PHE HA 3.50 (# 961:25 Unique 2.48, 2.78 A) &rst ixpk= 961, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 332, 333, &end # # 21 PHE HE 21 PHE HA 5.50 (# 963:25 Unique 4.44, 5.30 A) &rst ixpk= 963, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 338, 342, &end # # 21 PHE HN 21 PHE HA 3.50 (# 965:25 Unique 2.91, 2.92 A) &rst ixpk= 965, nxpk= 25, iat= 328, 330, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:966 21 PHE HA 4.50 (# 966:25 Single Ambig) &rst ixpk= 966, nxpk= 25, iat= -1, 330, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 394, 358, &end # # 22 ALA HN 21 PHE HA 5.50 (# 967:25 Unique 3.56, 3.59 A) &rst ixpk= 967, nxpk= 25, iat= 348, 330, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 22 ALA HN 21 PHE HB+ 4.50 (# 968:25 Unique 2.80, 3.35 A) &rst ixpk= 968, nxpk= 25, iat= 348, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 332, 333, &end # # 22 ALA HN 21 PHE HB- 4.50 (# 969:25 Unique 2.80, 3.35 A) &rst ixpk= 969, nxpk= 25, iat= 348, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 332, 333, &end # # 21 PHE HN 21 PHE HB+ 4.50 (# 970:25 Unique 2.29, 2.98 A) &rst ixpk= 970, nxpk= 25, iat= 328, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 332, 333, &end # # 21 PHE HN 21 PHE HB- 3.50 (# 971:25 Unique 2.29, 2.98 A) &rst ixpk= 971, nxpk= 25, iat= 328, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 332, 333, &end # # 21 PHE HD 21 PHE HB+ 3.50 (# 972:25 Unique 2.36, 3.12 A) &rst ixpk= 972, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 336, 344, igr2= 332, 333, &end # # 0 AMB 25-2:973 0 AMB 25-1:973 2.80 (# 973:25 Double Ambig) &rst ixpk= 973, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1666,1674,1074,1083, igr2=1662,1663,1070,1071, &end # # 21 PHE HA 21 PHE HB+ 3.50 (# 974:25 Unique 2.48, 2.78 A) &rst ixpk= 974, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 332, 333, &end # # 21 PHE HA 21 PHE HB- 3.50 (# 975:25 Unique 2.48, 2.78 A) &rst ixpk= 975, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 332, 333, &end # # 18 ALA HA 21 PHE HB+ 5.50 (# 976:25 Unique 2.71, 3.68 A) &rst ixpk= 976, nxpk= 25, iat= 298, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 332, 333, &end # # 18 ALA HA 21 PHE HB- 3.50 (# 977:25 Unique 2.71, 3.68 A) &rst ixpk= 977, nxpk= 25, iat= 298, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 332, 333, &end # # 22 ALA MB 21 PHE HB+ 4.50 (# 978:25 Unique 4.33, 5.53 A) &rst ixpk= 978, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 352, 353, 354, igr2= 332, 333, &end # # 123 VAL MGY 21 PHE HB+ 3.50 (# 979:25 Unique 2.27, 3.88 A) &rst ixpk= 979, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1863,1864,1865,1867,1868,1869, igr2= 332, 333, &end # # 123 VAL MGY 21 PHE HB- 3.50 (# 980:25 Unique 2.27, 3.88 A) &rst ixpk= 980, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1863,1864,1865,1867,1868,1869, igr2= 332, 333, &end # # 0 AMB 25-2:981 21 PHE HB- 2.80 (# 981:25 Single Ambig) &rst ixpk= 981, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.76, r4= 5.51, igr1=1863,1864,1865,1867,1868,1869, 403, 404, 405, 407, 408, 409, igr2= 332, 333, &end # # 32 VAL MGX 22 ALA HA 4.50 (# 982:25 Unique 4.01, 5.39 A) &rst ixpk= 982, nxpk= 25, iat= -1, 350, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 494, 495, 496, 498, 499, 500, &end # # 123 VAL MGY 22 ALA HA 4.50 (# 983:25 Unique 2.29, 3.86 A) &rst ixpk= 983, nxpk= 25, iat= -1, 350, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1863,1864,1865,1867,1868,1869, &end # # 49 MET HB+ 46 ALA HA 2.80 (# 984:25 Unique 2.09, 3.17 A) &rst ixpk= 984, nxpk= 25, iat= -1, 690, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 731, 732, &end # # 50 MET ME 46 ALA HA 2.80 (# 985:25 Unique 2.10, 3.35 A) &rst ixpk= 985, nxpk= 25, iat= -1, 690, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 755, 756, 757, &end # # 49 MET HG+ 46 ALA HA 3.50 (# 986:25 Unique 3.16, 3.80 A) &rst ixpk= 986, nxpk= 25, iat= -1, 690, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 734, 735, &end # # 50 MET HG+ 46 ALA HA 4.50 (# 987:25 Unique 3.18, 4.49 A) &rst ixpk= 987, nxpk= 25, iat= -1, 690, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 751, 752, &end # # 0 AMB 25-2:988 0 AMB 25-1:988 4.50 (# 988:25 Double Ambig) &rst ixpk= 988, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1662,1663, 332, 333, igr2= 690, 350, &end # # 0 AMB 25-2:989 0 AMB 25-1:989 4.50 (# 989:25 Double Ambig) &rst ixpk= 989, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 415, 416, 308,1660, igr2= 350, 690, &end # # 6 PHE HZ 22 ALA HA 5.50 (# 990:25 Unique 4.78, 4.95 A) &rst ixpk= 990, nxpk= 25, iat= 110, 350, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 46 ALA HN 46 ALA HA 3.50 (# 991:25 Unique 2.88, 2.91 A) &rst ixpk= 991, nxpk= 25, iat= 688, 690, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 26 GLY HN 22 ALA HA 3.50 (# 992:25 Unique 3.01, 3.19 A) &rst ixpk= 992, nxpk= 25, iat= 413, 350, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:993 22 ALA HA 3.50 (# 993:25 Single Ambig) &rst ixpk= 993, nxpk= 25, iat= -1, 350, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 394, 358, &end # # 22 ALA HN 22 ALA HA 3.50 (# 994:25 Unique 2.84, 2.87 A) &rst ixpk= 994, nxpk= 25, iat= 348, 350, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 23 LYS HN 22 ALA MB 3.50 (# 995:25 Unique 2.71, 3.59 A) &rst ixpk= 995, nxpk= 25, iat= 358, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 352, 353, 354, &end # # 0 AMB 25-2:996 22 ALA MB 5.50 (# 996:25 Single Ambig) &rst ixpk= 996, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 413, 306, 321, igr2= 352, 353, 354, &end # # 6 PHE HZ 22 ALA MB 2.80 (# 997:25 Unique 2.64, 3.13 A) &rst ixpk= 997, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 352, 353, 354, &end # # 0 AMB 25-2:998 22 ALA MB 4.50 (# 998:25 Single Ambig) &rst ixpk= 998, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 415, 416, 360, igr2= 352, 353, 354, &end # # 19 GLU HA 22 ALA MB 3.50 (# 999:25 Unique 2.20, 3.38 A) &rst ixpk= 999, nxpk= 25, iat= 308, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 352, 353, 354, &end # # 21 PHE HB- 22 ALA MB 5.50 (# 1000:25 Unique 4.33, 5.53 A) &rst ixpk= 1000, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 332, 333, igr2= 352, 353, 354, &end # # 21 PHE HB+ 22 ALA MB 5.50 (# 1001:25 Unique 4.33, 5.53 A) &rst ixpk= 1001, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 332, 333, igr2= 352, 353, 354, &end # # 123 VAL HB 22 ALA MB 5.50 (# 1002:25 Unique 4.63, 5.78 A) &rst ixpk= 1002, nxpk= 25, iat=1861, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 352, 353, 354, &end # # 0 AMB 25-2:1003 22 ALA MB 3.50 (# 1003:25 Single Ambig) &rst ixpk= 1003, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 492, 362, 363, igr2= 352, 353, 354, &end # # 0 AMB 25-2:1004 22 ALA MB 4.50 (# 1004:25 Single Ambig) &rst ixpk= 1004, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 310, 311,1925, igr2= 352, 353, 354, &end # # 32 VAL MGY 23 LYS HA 2.80 (# 1006:25 Unique 2.17, 3.89 A) &rst ixpk= 1006, nxpk= 25, iat= -1, 360, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 494, 495, 496, 498, 499, 500, &end # # 26 GLY HA- 23 LYS HA 5.50 (# 1008:25 Unique 3.81, 5.01 A) &rst ixpk= 1008, nxpk= 25, iat= -1, 360, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 415, 416, &end # # 112 PHE HD 109 LEU HA 3.50 (# 1009:25 Unique 2.74, 4.27 A) &rst ixpk= 1009, nxpk= 25, iat= -1,1610, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1666,1674, &end # # 24 THR HN 23 LYS HA 3.50 (# 1010:25 Unique 3.48, 3.51 A) &rst ixpk= 1010, nxpk= 25, iat= 380, 360, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 26 GLY HN 23 LYS HA 5.50 (# 1011:25 Unique 3.47, 3.78 A) &rst ixpk= 1011, nxpk= 25, iat= 413, 360, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 23 LYS HN 23 LYS HB+ 3.50 (# 1012:25 Unique 2.37, 3.06 A) &rst ixpk= 1012, nxpk= 25, iat= 358, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 362, 363, &end # # 23 LYS HN 23 LYS HB- 2.80 (# 1013:25 Unique 2.37, 3.06 A) &rst ixpk= 1013, nxpk= 25, iat= 358, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 362, 363, &end # # 23 LYS HA 23 LYS HB- 2.80 (# 1014:25 Unique 2.31, 2.42 A) &rst ixpk= 1014, nxpk= 25, iat= 360, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 362, 363, &end # # 23 LYS HG- 23 LYS HB- 3.50 (# 1015:25 Unique 2.36, 2.77 A) &rst ixpk= 1015, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 365, 366, igr2= 362, 363, &end # # 23 LYS HE+ 23 LYS HG+ 3.50 (# 1017:25 Unique 2.40, 2.99 A) &rst ixpk= 1017, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 371, 372, igr2= 365, 366, &end # # 0 AMB 25-2:1018 0 AMB 25-1:1018 4.50 (# 1018:25 Double Ambig) &rst ixpk= 1018, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 382, 360, 384, igr2= 365, 366, 365, 366, 365, 366, &end # # 20 GLY HA- 23 LYS HG+ 5.50 (# 1019:25 Unique 2.23, 3.96 A) &rst ixpk= 1019, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 323, 324, igr2= 365, 366, &end # # 24 THR HN 23 LYS HG+ 5.50 (# 1020:25 Unique 2.42, 2.95 A) &rst ixpk= 1020, nxpk= 25, iat= 380, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 365, 366, &end # # 24 THR HN 23 LYS HG- 4.50 (# 1021:25 Unique 2.42, 2.95 A) &rst ixpk= 1021, nxpk= 25, iat= 380, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 365, 366, &end # # 23 LYS HN 23 LYS HG+ 4.50 (# 1022:25 Unique 2.29, 3.08 A) &rst ixpk= 1022, nxpk= 25, iat= 358, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 365, 366, &end # # 23 LYS HN 23 LYS HG- 4.50 (# 1023:25 Unique 2.29, 3.08 A) &rst ixpk= 1023, nxpk= 25, iat= 358, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 365, 366, &end # # 25 LEU HN 25 LEU HA 2.80 (# 1024:25 Unique 2.84, 2.86 A) &rst ixpk= 1024, nxpk= 25, iat= 394, 396, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 26 GLY HN 25 LEU HA 3.50 (# 1025:25 Unique 3.51, 3.53 A) &rst ixpk= 1025, nxpk= 25, iat= 413, 396, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 27 ALA HN 25 LEU HA 5.50 (# 1026:25 Unique 3.55, 3.75 A) &rst ixpk= 1026, nxpk= 25, iat= 420, 396, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 127 ILE QD1 25 LEU HB+ 2.80 (# 1027:25 Unique 2.27, 3.01 A) &rst ixpk= 1027, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1934,1935,1936, igr2= 398, 399, &end # # 24 THR MG2 25 LEU HB+ 3.50 (# 1028:25 Unique 3.97, 5.37 A) &rst ixpk= 1028, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 386, 387, 388, igr2= 398, 399, &end # # 25 LEU HG 25 LEU HB+ 2.80 (# 1029:25 Unique 2.43, 2.74 A) &rst ixpk= 1029, nxpk= 25, iat= 401, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 398, 399, &end # # 22 ALA HA 25 LEU HB+ 4.50 (# 1030:25 Unique 2.70, 3.67 A) &rst ixpk= 1030, nxpk= 25, iat= 350, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 398, 399, &end # # 25 LEU HA 25 LEU HB+ 2.80 (# 1031:25 Unique 2.55, 2.78 A) &rst ixpk= 1031, nxpk= 25, iat= 396, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 398, 399, &end # # 26 GLY HN 25 LEU HB+ 3.50 (# 1032:25 Unique 2.55, 3.15 A) &rst ixpk= 1032, nxpk= 25, iat= 413, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 398, 399, &end # # 25 LEU HN 25 LEU HB+ 2.80 (# 1033:25 Unique 2.22, 2.90 A) &rst ixpk= 1033, nxpk= 25, iat= 394, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 398, 399, &end # # 43 HIS HD2 44 PRO HG+ 5.50 (# 1034:25 Unique 4.96, 6.29 A) &rst ixpk= 1034, nxpk= 25, iat= 656, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 664, 665, &end # # 0 AMB 25-2:1035 25 LEU HG 2.80 (# 1035:25 Single Ambig) &rst ixpk= 1035, nxpk= 25, iat= -1, 401, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 396, 330, &end # # 44 PRO HD+ 44 PRO HG+ 2.80 (# 1036:25 Unique 2.34, 2.64 A) &rst ixpk= 1036, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 661, 662, igr2= 664, 665, &end # # 44 PRO HD+ 44 PRO HG+ 2.80 (# 1037:25 Unique 2.34, 2.64 A) &rst ixpk= 1037, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 661, 662, igr2= 664, 665, &end # # 44 PRO HD- 44 PRO HG+ 2.80 (# 1038:25 Unique 2.34, 2.64 A) &rst ixpk= 1038, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 661, 662, igr2= 664, 665, &end # # 0 AMB 25-2:1039 25 LEU HG 3.50 (# 1039:25 Single Ambig) &rst ixpk= 1039, nxpk= 25, iat= -1, 401, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1809,1810, 332, 333, &end # # 24 THR MG2 25 LEU HG 5.50 (# 1040:25 Unique 2.15, 3.26 A) &rst ixpk= 1040, nxpk= 25, iat= -1, 401, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 386, 387, 388, &end # # 62 SER HN 37 LEU MDY 3.50 (# 1041:25 Unique 1.75, 4.40 A) &rst ixpk= 1041, nxpk= 25, iat= 913, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 556, 557, 558, 560, 561, 562, &end # # 21 PHE HD 25 LEU MDX 4.50 (# 1042:25 Unique 4.87, 6.84 A) &rst ixpk= 1042, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 336, 344, igr2= 403, 404, 405, 407, 408, 409, &end # # 25 LEU HA 25 LEU MDX 4.50 (# 1044:25 Unique 2.06, 3.79 A) &rst ixpk= 1044, nxpk= 25, iat= 396, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 403, 404, 405, 407, 408, 409, &end # # 12 SER HB+ 37 LEU MDY 3.50 (# 1046:25 Unique 2.12, 5.44 A) &rst ixpk= 1046, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 209, 210, igr2= 556, 557, 558, 560, 561, 562, &end # # 21 PHE HB- 25 LEU MDX 3.50 (# 1049:25 Unique 2.71, 5.60 A) &rst ixpk= 1049, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 332, 333, igr2= 403, 404, 405, 407, 408, 409, &end # # 112 PHE HB+ 109 LEU MDX 4.50 (# 1050:25 Unique 3.64, 5.94 A) &rst ixpk= 1050, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1662,1663, igr2=1617,1618,1619,1621,1622,1623, &end # # 0 AMB 25-2:1051 37 LEU MDY 5.50 (# 1051:25 Single Ambig) &rst ixpk= 1051, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.34, r4=10.09, igr1= 917, 918, 585, 586, igr2= 556, 557, 558, 560, 561, 562, &end # # 52 GLU HG+ 109 LEU MDX 4.50 (# 1052:25 Unique 5.31, 7.42 A) &rst ixpk= 1052, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 783, 784, igr2=1617,1618,1619,1621,1622,1623, &end # # 124 GLU HG+ 25 LEU MDX 3.50 (# 1053:25 Unique 3.02, 5.35 A) &rst ixpk= 1053, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1880,1881, igr2= 403, 404, 405, 407, 408, 409, &end # # 21 PHE HN 25 LEU MDX 5.50 (# 1054:25 Unique 5.88, 7.91 A) &rst ixpk= 1054, nxpk= 25, iat= 328, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 403, 404, 405, 407, 408, 409, &end # # 6 PHE HZ 126 LEU MDX 4.50 (# 1056:25 Unique 2.28, 3.74 A) &rst ixpk= 1056, nxpk= 25, iat= 110, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1911,1912,1913,1915,1916,1917, &end # # 30 ILE HG1- 26 GLY HA+ 3.50 (# 1057:25 Unique 2.11, 3.16 A) &rst ixpk= 1057, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 469, 470, igr2= 415, 416, &end # # 0 AMB 25-2:1058 26 GLY HA- 2.80 (# 1058:25 Single Ambig) &rst ixpk= 1058, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 469, 470,1931,1932, igr2= 415, 416, &end # # 29 LYS HB- 26 GLY HA+ 3.50 (# 1060:25 Unique 2.66, 3.91 A) &rst ixpk= 1060, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 441, 442, igr2= 415, 416, &end # # 30 ILE HG1+ 26 GLY HA- 3.50 (# 1061:25 Unique 2.11, 3.16 A) &rst ixpk= 1061, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 469, 470, igr2= 415, 416, &end # # 29 LYS HB- 26 GLY HA- 3.50 (# 1062:25 Unique 2.66, 3.91 A) &rst ixpk= 1062, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 441, 442, igr2= 415, 416, &end # # 29 LYS HB+ 26 GLY HA- 3.50 (# 1063:25 Unique 2.66, 3.91 A) &rst ixpk= 1063, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 441, 442, igr2= 415, 416, &end # # 29 LYS HB+ 26 GLY HA+ 3.50 (# 1064:25 Unique 2.66, 3.91 A) &rst ixpk= 1064, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 441, 442, igr2= 415, 416, &end # # 27 ALA HN 26 GLY HA+ 3.50 (# 1065:25 Unique 3.10, 3.30 A) &rst ixpk= 1065, nxpk= 25, iat= 420, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 415, 416, &end # # 27 ALA HN 26 GLY HA- 4.50 (# 1066:25 Unique 3.10, 3.30 A) &rst ixpk= 1066, nxpk= 25, iat= 420, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 415, 416, &end # # 30 ILE HN 26 GLY HA+ 4.50 (# 1067:25 Unique 3.57, 3.98 A) &rst ixpk= 1067, nxpk= 25, iat= 459, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 415, 416, &end # # 30 ILE HN 26 GLY HA- 4.50 (# 1068:25 Unique 3.57, 3.98 A) &rst ixpk= 1068, nxpk= 25, iat= 459, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 415, 416, &end # # 29 LYS HN 26 GLY HA+ 5.50 (# 1069:25 Unique 4.16, 4.39 A) &rst ixpk= 1069, nxpk= 25, iat= 437, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 415, 416, &end # # 28 GLY HN 27 ALA HA 3.50 (# 1070:25 Unique 2.13, 2.15 A) &rst ixpk= 1070, nxpk= 25, iat= 430, 422, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 29 LYS HN 27 ALA HA 3.50 (# 1071:25 Unique 3.53, 3.56 A) &rst ixpk= 1071, nxpk= 25, iat= 437, 422, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 28 GLY HN 28 GLY HA- 4.50 (# 1074:25 Unique 2.30, 2.60 A) &rst ixpk= 1074, nxpk= 25, iat= 430, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 432, 433, &end # # 29 LYS HN 28 GLY HA- 4.50 (# 1075:25 Unique 3.19, 3.32 A) &rst ixpk= 1075, nxpk= 25, iat= 437, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 432, 433, &end # # 0 AMB 25-2:1076 0 AMB 25-1:1076 3.50 (# 1076:25 Double Ambig) &rst ixpk= 1076, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1580, 437, igr2=1575,1576, 432, 433, &end # # 29 LYS HG+ 28 GLY HA+ 4.50 (# 1080:25 Unique 3.70, 5.20 A) &rst ixpk= 1080, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 444, 445, igr2= 432, 433, &end # # 27 ALA MB 28 GLY HA+ 5.50 (# 1081:25 Unique 4.36, 5.33 A) &rst ixpk= 1081, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 424, 425, 426, igr2= 432, 433, &end # # 30 ILE QG2 29 LYS HA 4.50 (# 1082:25 Unique 4.35, 5.26 A) &rst ixpk= 1082, nxpk= 25, iat= -1, 439, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 465, 466, 467, &end # # 1 MET HG+ 29 LYS HA 3.50 (# 1083:25 Unique 2.93, 3.96 A) &rst ixpk= 1083, nxpk= 25, iat= -1, 439, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 11, 12, &end # # 30 ILE HN 29 LYS HA 4.50 (# 1084:25 Unique 3.55, 3.57 A) &rst ixpk= 1084, nxpk= 25, iat= 459, 439, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 29 LYS HN 29 LYS HA 3.50 (# 1085:25 Unique 2.95, 2.95 A) &rst ixpk= 1085, nxpk= 25, iat= 437, 439, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 5 MET HN 75 VAL HB 4.50 (# 1086:25 Unique 4.06, 4.23 A) &rst ixpk= 1086, nxpk= 25, iat= 81,1103, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 29 LYS HN 29 LYS HB+ 2.80 (# 1087:25 Unique 2.36, 3.03 A) &rst ixpk= 1087, nxpk= 25, iat= 437, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 441, 442, &end # # 29 LYS HN 29 LYS HB- 3.50 (# 1088:25 Unique 2.36, 3.03 A) &rst ixpk= 1088, nxpk= 25, iat= 437, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 441, 442, &end # # 75 VAL HN 75 VAL HB 3.50 (# 1089:25 Unique 2.55, 2.62 A) &rst ixpk= 1089, nxpk= 25, iat=1099,1103, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 30 ILE HN 29 LYS HB+ 4.50 (# 1090:25 Unique 2.43, 3.13 A) &rst ixpk= 1090, nxpk= 25, iat= 459, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 441, 442, &end # # 30 ILE HN 29 LYS HB- 3.50 (# 1091:25 Unique 2.43, 3.13 A) &rst ixpk= 1091, nxpk= 25, iat= 459, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 441, 442, &end # # 29 LYS HA 29 LYS HB- 3.50 (# 1092:25 Unique 2.48, 2.76 A) &rst ixpk= 1092, nxpk= 25, iat= 439, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 441, 442, &end # # 26 GLY HA+ 29 LYS HB+ 3.50 (# 1093:25 Unique 2.66, 3.91 A) &rst ixpk= 1093, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 415, 416, igr2= 441, 442, &end # # 28 GLY HA+ 29 LYS HB- 4.50 (# 1094:25 Unique 5.26, 5.87 A) &rst ixpk= 1094, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 432, 433, igr2= 441, 442, &end # # 26 GLY HA- 29 LYS HB- 5.50 (# 1097:25 Unique 2.66, 3.91 A) &rst ixpk= 1097, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 415, 416, igr2= 441, 442, &end # # 2 LYS HE+ 29 LYS HB+ 4.50 (# 1098:25 Unique 3.54, 4.90 A) &rst ixpk= 1098, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 34, 35, igr2= 441, 442, &end # # 2 LYS HE+ 29 LYS HB- 5.50 (# 1099:25 Unique 3.54, 4.90 A) &rst ixpk= 1099, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 34, 35, igr2= 441, 442, &end # # 4 VAL MGX 75 VAL HB 3.50 (# 1100:25 Unique 2.15, 3.60 A) &rst ixpk= 1100, nxpk= 25, iat= -1,1103, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 71, 72, 73, 75, 76, 77, &end # # 77 ILE QD1 97 GLU HB- 3.50 (# 1101:25 Unique 2.19, 3.02 A) &rst ixpk= 1101, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1144,1145,1146, igr2=1437,1438, &end # # 29 LYS HA 29 LYS HG+ 2.80 (# 1102:25 Unique 2.92, 3.36 A) &rst ixpk= 1102, nxpk= 25, iat= 439, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 444, 445, &end # # 29 LYS HA 29 LYS HD- 4.50 (# 1103:25 Unique 2.14, 2.64 A) &rst ixpk= 1103, nxpk= 25, iat= 439, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 447, 448, &end # # 126 LEU HA 129 LYS HD+ 3.50 (# 1104:25 Unique 2.28, 3.19 A) &rst ixpk= 1104, nxpk= 25, iat=1904, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1960,1961, &end # # 0 AMB 25-2:1105 30 ILE HA 4.50 (# 1105:25 Single Ambig) &rst ixpk= 1105, nxpk= 25, iat= -1, 461, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 71, 72, 73, 75, 76, 77,1985,1986,1987, &end # # 30 ILE HG1- 30 ILE HA 5.50 (# 1106:25 Unique 3.67, 3.88 A) &rst ixpk= 1106, nxpk= 25, iat= -1, 461, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 469, 470, &end # # 31 ALA MB 30 ILE HA 4.50 (# 1107:25 Unique 4.36, 4.95 A) &rst ixpk= 1107, nxpk= 25, iat= -1, 461, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 482, 483, 484, &end # # 29 LYS HB+ 30 ILE HA 4.50 (# 1108:25 Unique 4.77, 4.85 A) &rst ixpk= 1108, nxpk= 25, iat= -1, 461, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 441, 442, &end # # 1 MET HG- 30 ILE HA 3.50 (# 1109:25 Unique 2.46, 3.61 A) &rst ixpk= 1109, nxpk= 25, iat= -1, 461, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 11, 12, &end # # 30 ILE HN 30 ILE HA 4.50 (# 1110:25 Unique 2.94, 2.95 A) &rst ixpk= 1110, nxpk= 25, iat= 459, 461, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 2 LYS HN 30 ILE HA 4.50 (# 1111:25 Unique 2.74, 3.11 A) &rst ixpk= 1111, nxpk= 25, iat= 21, 461, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 30 ILE HN 30 ILE HB 4.50 (# 1112:25 Unique 3.77, 3.83 A) &rst ixpk= 1112, nxpk= 25, iat= 459, 463, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 30 ILE HG1- 30 ILE HB 3.50 (# 1113:25 Unique 2.49, 2.83 A) &rst ixpk= 1113, nxpk= 25, iat= -1, 463, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 469, 470, &end # # 0 AMB 25-2:1114 30 ILE HB 2.80 (# 1114:25 Single Ambig) &rst ixpk= 1114, nxpk= 25, iat= -1, 463, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 71, 72, 73, 75, 76, 77,1985,1986,1987, &end # # 30 ILE QG2 30 ILE HB 2.80 (# 1115:25 Unique 2.29, 2.65 A) &rst ixpk= 1115, nxpk= 25, iat= -1, 463, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 465, 466, 467, &end # # 30 ILE QD1 30 ILE HG1- 2.80 (# 1116:25 Unique 2.34, 2.66 A) &rst ixpk= 1116, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 472, 473, 474, igr2= 469, 470, &end # # 127 ILE QD1 0 AMB 25-1:1117 4.50 (# 1117:25 Single Ambig) &rst ixpk= 1117, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1934,1935,1936, igr2= 469, 470,1982,1983, &end # # 0 AMB 25-2:1118 30 ILE HG1- 3.50 (# 1118:25 Single Ambig) &rst ixpk= 1118, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 463, 441, 442, igr2= 469, 470, &end # # 26 GLY HA- 30 ILE HG1- 3.50 (# 1119:25 Unique 2.11, 3.16 A) &rst ixpk= 1119, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 415, 416, igr2= 469, 470, &end # # 130 ILE HA 130 ILE HG1- 4.50 (# 1121:25 Unique 3.49, 3.70 A) &rst ixpk= 1121, nxpk= 25, iat=1974, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1982,1983, &end # # 30 ILE HN 30 ILE HG1- 3.50 (# 1123:25 Unique 2.43, 2.85 A) &rst ixpk= 1123, nxpk= 25, iat= 459, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 469, 470, &end # # 4 VAL HN 0 AMB 25-1:1124 4.50 (# 1124:25 Single Ambig) &rst ixpk= 1124, nxpk= 25, iat= 65, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2= 50, 51, 469, 470, &end # # 0 AMB 25-2:1125 30 ILE QD1 4.50 (# 1125:25 Single Ambig) &rst ixpk= 1125, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 358, 394, igr2= 472, 473, 474, &end # # 26 GLY HN 30 ILE QD1 4.50 (# 1126:25 Unique 3.62, 4.79 A) &rst ixpk= 1126, nxpk= 25, iat= 413, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 472, 473, 474, &end # # 30 ILE HN 30 ILE QD1 5.50 (# 1127:25 Unique 3.12, 4.60 A) &rst ixpk= 1127, nxpk= 25, iat= 459, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 472, 473, 474, &end # # 30 ILE HA 30 ILE QD1 4.50 (# 1128:25 Unique 4.22, 4.97 A) &rst ixpk= 1128, nxpk= 25, iat= 461, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 472, 473, 474, &end # # 58 SER HA 47 ILE QD1 3.50 (# 1129:25 Unique 2.09, 3.41 A) &rst ixpk= 1129, nxpk= 25, iat= 866, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 711, 712, 713, &end # # 0 AMB 25-2:1130 47 ILE QD1 2.80 (# 1130:25 Single Ambig) &rst ixpk= 1130, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 868, 869, 661, 662, igr2= 711, 712, 713, &end # # 47 ILE HA 47 ILE QD1 3.50 (# 1131:25 Unique 2.67, 3.59 A) &rst ixpk= 1131, nxpk= 25, iat= 700, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 711, 712, 713, &end # # 0 AMB 25-2:1132 47 ILE QD1 4.50 (# 1132:25 Single Ambig) &rst ixpk= 1132, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 667, 668, 886, 887, igr2= 711, 712, 713, &end # # 30 ILE HG1- 30 ILE QG2 2.80 (# 1133:25 Unique 2.33, 3.31 A) &rst ixpk= 1133, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 469, 470, igr2= 465, 466, 467, &end # # 25 LEU HG 24 THR MG2 2.80 (# 1134:25 Unique 2.15, 3.26 A) &rst ixpk= 1134, nxpk= 25, iat= 401, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 386, 387, 388, &end # # 3 LYS HA 31 ALA MB 2.80 (# 1135:25 Unique 2.18, 3.30 A) &rst ixpk= 1135, nxpk= 25, iat= 45, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 482, 483, 484, &end # # 4 VAL HN 32 VAL HA 3.50 (# 1136:25 Unique 2.48, 2.82 A) &rst ixpk= 1136, nxpk= 25, iat= 65, 490, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:1137 32 VAL HA 4.50 (# 1137:25 Single Ambig) &rst ixpk= 1137, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 83, 480, 67, &end # # 32 VAL HB 32 VAL HA 3.50 (# 1138:25 Unique 2.38, 2.98 A) &rst ixpk= 1138, nxpk= 25, iat= 492, 490, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 4 VAL HB 32 VAL HA 3.50 (# 1139:25 Unique 2.26, 2.56 A) &rst ixpk= 1139, nxpk= 25, iat= 69, 490, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 31 ALA MB 32 VAL HA 5.50 (# 1140:25 Unique 4.61, 5.22 A) &rst ixpk= 1140, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 482, 483, 484, &end # # 32 VAL MGY 32 VAL HA 3.50 (# 1141:25 Unique 2.33, 3.22 A) &rst ixpk= 1141, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 494, 495, 496, 498, 499, 500, &end # # 4 VAL MGY 32 VAL HA 4.50 (# 1142:25 Unique 3.39, 4.80 A) &rst ixpk= 1142, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 71, 72, 73, 75, 76, 77, &end # # 4 VAL MGX 32 VAL HA 4.50 (# 1143:25 Unique 3.39, 4.80 A) &rst ixpk= 1143, nxpk= 25, iat= -1, 490, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 71, 72, 73, 75, 76, 77, &end # # 0 AMB 25-2:1144 32 VAL HB 4.50 (# 1144:25 Single Ambig) &rst ixpk= 1144, nxpk= 25, iat= -1, 492, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 308, 415, 416, &end # # 32 VAL HA 32 VAL HB 3.50 (# 1145:25 Unique 2.38, 2.98 A) &rst ixpk= 1145, nxpk= 25, iat= 490, 492, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:1146 32 VAL HB 4.50 (# 1146:25 Single Ambig) &rst ixpk= 1146, nxpk= 25, iat= -1, 492, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 480, 67, &end # # 6 PHE HE 32 VAL HB 4.50 (# 1147:25 Unique 4.54, 6.55 A) &rst ixpk= 1147, nxpk= 25, iat= -1, 492, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 108, 112, &end # # 33 THR HN 32 VAL MGX 3.50 (# 1148:25 Unique 2.32, 4.38 A) &rst ixpk= 1148, nxpk= 25, iat= 504, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 494, 495, 496, 498, 499, 500, &end # # 6 PHE HE 32 VAL MGX 3.50 (# 1149:25 Unique 2.04, 5.50 A) &rst ixpk= 1149, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 108, 112, igr2= 494, 495, 496, 498, 499, 500, &end # # 6 PHE HD 32 VAL MGX 4.50 (# 1150:25 Unique 2.40, 6.55 A) &rst ixpk= 1150, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 106, 114, igr2= 494, 495, 496, 498, 499, 500, &end # # 32 VAL HA 32 VAL MGX 3.50 (# 1151:25 Unique 2.33, 3.22 A) &rst ixpk= 1151, nxpk= 25, iat= 490, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 494, 495, 496, 498, 499, 500, &end # # 22 ALA HA 32 VAL MGX 4.50 (# 1152:25 Unique 4.01, 5.39 A) &rst ixpk= 1152, nxpk= 25, iat= 350, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 494, 495, 496, 498, 499, 500, &end # # 4 VAL MGX 32 VAL MGX 4.50 (# 1153:25 Unique 3.12, 5.83 A) &rst ixpk= 1153, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1= 71, 72, 73, 75, 76, 77, igr2= 494, 495, 496, 498, 499, 500, &end # # 21 PHE HB- 123 VAL MGX 3.50 (# 1155:25 Unique 2.27, 3.88 A) &rst ixpk= 1155, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 332, 333, igr2=1863,1864,1865,1867,1868,1869, &end # # 22 ALA HA 123 VAL MGX 2.80 (# 1156:25 Unique 2.29, 3.86 A) &rst ixpk= 1156, nxpk= 25, iat= 350, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1863,1864,1865,1867,1868,1869, &end # # 127 ILE HA 123 VAL MGX 5.50 (# 1157:25 Unique 5.97, 7.71 A) &rst ixpk= 1157, nxpk= 25, iat=1923, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1863,1864,1865,1867,1868,1869, &end # # 23 LYS HA 32 VAL MGY 3.50 (# 1158:25 Unique 2.17, 3.89 A) &rst ixpk= 1158, nxpk= 25, iat= 360, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 494, 495, 496, 498, 499, 500, &end # # 21 PHE HA 123 VAL MGX 4.50 (# 1159:25 Unique 4.16, 5.76 A) &rst ixpk= 1159, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1863,1864,1865,1867,1868,1869, &end # # 0 AMB 25-2:1160 32 VAL MGY 5.50 (# 1160:25 Single Ambig) &rst ixpk= 1160, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 83, 67, igr2= 494, 495, 496, 498, 499, 500, &end # # 32 VAL HA 32 VAL MGY 3.50 (# 1161:25 Unique 2.33, 3.22 A) &rst ixpk= 1161, nxpk= 25, iat= 490, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 494, 495, 496, 498, 499, 500, &end # # 6 PHE HE 0 AMB 25-1:1162 3.50 (# 1162:25 Single Ambig) &rst ixpk= 1162, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 108, 112, igr2= 494, 495, 496, 498, 499, 500,1863,1864,1865,1867, 1868,1869, &end # # 0 AMB 25-2:1163 0 AMB 25-1:1163 4.50 (# 1163:25 Double Ambig) &rst ixpk= 1163, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 394, 81, igr2=1863,1864,1865,1867,1868,1869, 494, 495, 496, 498, 499, 500, &end # # 22 ALA HN 0 AMB 25-1:1164 4.50 (# 1164:25 Single Ambig) &rst ixpk= 1164, nxpk= 25, iat= 348, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr2=1863,1864,1865,1867,1868,1869, 494, 495, 496, 498, 499, 500, &end # # 33 THR HN 33 THR HA 3.50 (# 1165:25 Unique 2.94, 2.96 A) &rst ixpk= 1165, nxpk= 25, iat= 504, 506, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 GLN HN 92 THR HA 3.50 (# 1166:25 Unique 2.49, 3.26 A) &rst ixpk= 1166, nxpk= 25, iat=1362,1350, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 THR HN 92 THR HA 3.50 (# 1167:25 Unique 2.78, 2.88 A) &rst ixpk= 1167, nxpk= 25, iat=1348,1350, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:1168 33 THR HA 2.80 (# 1168:25 Single Ambig) &rst ixpk= 1168, nxpk= 25, iat= -1, 506, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 508, 522, 523, &end # # 5 MET ME 33 THR HB 3.50 (# 1170:25 Unique 2.41, 3.27 A) &rst ixpk= 1170, nxpk= 25, iat= -1, 508, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 92, 93, 94, &end # # 33 THR HA 33 THR HB 3.50 (# 1172:25 Unique 2.93, 2.96 A) &rst ixpk= 1172, nxpk= 25, iat= 506, 508, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 5 MET HA 33 THR HB 4.50 (# 1174:25 Unique 2.58, 2.88 A) &rst ixpk= 1174, nxpk= 25, iat= 83, 508, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 73 TYR HD 33 THR HB 4.50 (# 1175:25 Unique 4.17, 5.79 A) &rst ixpk= 1175, nxpk= 25, iat= -1, 508, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1074,1083, &end # # 33 THR HN 33 THR HB 3.50 (# 1176:25 Unique 2.77, 3.01 A) &rst ixpk= 1176, nxpk= 25, iat= 504, 508, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 34 SER HN 33 THR HB 3.50 (# 1177:25 Unique 3.45, 3.52 A) &rst ixpk= 1177, nxpk= 25, iat= 518, 508, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:1179 0 AMB 25-1:1179 3.50 (# 1179:25 Double Ambig) &rst ixpk= 1179, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1592,1593,1076,1081, igr2=1648,1649,1650,1652,1653,1654, 510, 511, 512, &end # # 21 PHE HB+ 123 VAL MGX 3.50 (# 1180:25 Unique 2.27, 3.88 A) &rst ixpk= 1180, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 332, 333, igr2=1863,1864,1865,1867,1868,1869, &end # # 16 GLN HB- 34 SER HA 5.50 (# 1182:25 Unique 5.50, 6.38 A) &rst ixpk= 1182, nxpk= 25, iat= -1, 520, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 266, 267, &end # # 6 PHE HB- 34 SER HA 3.50 (# 1183:25 Unique 2.53, 3.51 A) &rst ixpk= 1183, nxpk= 25, iat= -1, 520, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 102, 103, &end # # 34 SER HB- 34 SER HA 3.50 (# 1184:25 Unique 2.28, 2.52 A) &rst ixpk= 1184, nxpk= 25, iat= -1, 520, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 522, 523, &end # # 34 SER HB+ 34 SER HA 2.80 (# 1185:25 Unique 2.28, 2.52 A) &rst ixpk= 1185, nxpk= 25, iat= -1, 520, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 522, 523, &end # # 5 MET HA 34 SER HA 4.50 (# 1187:25 Unique 3.63, 3.93 A) &rst ixpk= 1187, nxpk= 25, iat= 83, 520, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 6 PHE HN 34 SER HA 3.50 (# 1189:25 Unique 1.98, 2.35 A) &rst ixpk= 1189, nxpk= 25, iat= 98, 520, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 34 SER HN 34 SER HA 3.50 (# 1190:25 Unique 2.91, 2.95 A) &rst ixpk= 1190, nxpk= 25, iat= 518, 520, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 35 CYS HN 34 SER HA 2.80 (# 1191:25 Unique 2.15, 2.33 A) &rst ixpk= 1191, nxpk= 25, iat= 529, 520, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 34 SER HA 34 SER HB+ 4.50 (# 1192:25 Unique 2.28, 2.52 A) &rst ixpk= 1192, nxpk= 25, iat= 520, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 522, 523, &end # # 34 SER HA 34 SER HB- 4.50 (# 1193:25 Unique 2.28, 2.52 A) &rst ixpk= 1193, nxpk= 25, iat= 520, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 522, 523, &end # # 0 AMB 25-2:1195 0 AMB 25-1:1195 5.50 (# 1195:25 Double Ambig) &rst ixpk= 1195, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.07, r4= 8.82, igr1= 522, 523, 253, 522, 523, igr2= 531, 100, &end # # 35 CYS HA 35 CYS HB+ 3.50 (# 1196:25 Unique 2.41, 2.55 A) &rst ixpk= 1196, nxpk= 25, iat= 531, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 533, 534, &end # # 35 CYS HA 35 CYS HB- 3.50 (# 1197:25 Unique 2.41, 2.55 A) &rst ixpk= 1197, nxpk= 25, iat= 531, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 533, 534, &end # # 60 GLN HE2- 16 GLN HA 4.50 (# 1201:25 Unique 2.38, 3.32 A) &rst ixpk= 1201, nxpk= 25, iat= -1, 264, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 894, 895, &end # # 37 LEU HN 37 LEU HA 3.50 (# 1202:25 Unique 2.23, 2.71 A) &rst ixpk= 1202, nxpk= 25, iat= 547, 549, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 38 GLU HN 37 LEU HA 4.50 (# 1204:25 Unique 2.06, 2.25 A) &rst ixpk= 1204, nxpk= 25, iat= 566, 549, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 60 GLN HE2+ 16 GLN HA 3.50 (# 1205:25 Unique 2.38, 3.32 A) &rst ixpk= 1205, nxpk= 25, iat= -1, 264, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 894, 895, &end # # 38 GLU HN 37 LEU HB+ 4.50 (# 1206:25 Unique 2.41, 3.99 A) &rst ixpk= 1206, nxpk= 25, iat= 566, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 551, 552, &end # # 38 GLU HN 37 LEU HB- 4.50 (# 1207:25 Unique 2.41, 3.99 A) &rst ixpk= 1207, nxpk= 25, iat= 566, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 551, 552, &end # # 37 LEU HN 37 LEU HB+ 3.50 (# 1208:25 Unique 2.28, 3.23 A) &rst ixpk= 1208, nxpk= 25, iat= 547, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 551, 552, &end # # 37 LEU HN 37 LEU HB- 4.50 (# 1209:25 Unique 2.28, 3.23 A) &rst ixpk= 1209, nxpk= 25, iat= 547, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 551, 552, &end # # 37 LEU HA 37 LEU HB+ 3.50 (# 1210:25 Unique 2.07, 2.57 A) &rst ixpk= 1210, nxpk= 25, iat= 549, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 551, 552, &end # # 37 LEU HA 37 LEU HB- 3.50 (# 1211:25 Unique 2.07, 2.57 A) &rst ixpk= 1211, nxpk= 25, iat= 549, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 551, 552, &end # # 37 LEU MDX 37 LEU HB+ 3.50 (# 1212:25 Unique 2.30, 3.31 A) &rst ixpk= 1212, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 556, 557, 558, 560, 561, 562, igr2= 551, 552, &end # # 37 LEU MDY 37 LEU HB+ 2.80 (# 1213:25 Unique 2.30, 3.31 A) &rst ixpk= 1213, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 556, 557, 558, 560, 561, 562, igr2= 551, 552, &end # # 37 LEU MDX 37 LEU HB- 2.80 (# 1214:25 Unique 2.30, 3.31 A) &rst ixpk= 1214, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 556, 557, 558, 560, 561, 562, igr2= 551, 552, &end # # 37 LEU MDY 37 LEU HB- 2.80 (# 1215:25 Unique 2.30, 3.31 A) &rst ixpk= 1215, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 556, 557, 558, 560, 561, 562, igr2= 551, 552, &end # # 62 SER HN 37 LEU MDX 3.50 (# 1218:25 Unique 1.75, 4.40 A) &rst ixpk= 1218, nxpk= 25, iat= 913, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 556, 557, 558, 560, 561, 562, &end # # 39 SER HN 37 LEU MDX 5.50 (# 1220:25 Unique 2.19, 5.47 A) &rst ixpk= 1220, nxpk= 25, iat= 581, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 556, 557, 558, 560, 561, 562, &end # # 0 AMB 25-2:1223 0 AMB 25-1:1223 3.50 (# 1223:25 Double Ambig) &rst ixpk= 1223, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1= 274, 275, 274, 275, igr2= 633, 634, 635, 637, 638, 639, 556, 557, 558, 560, 561, 562, &end # # 0 AMB 25-2:1224 0 AMB 25-1:1224 2.80 (# 1224:25 Double Ambig) &rst ixpk= 1224, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 594, 901,1248, igr2= 556, 557, 558, 560, 561, 562,1222,1223,1224,1226, 1227,1228, &end # # 0 AMB 25-2:1225 0 AMB 25-1:1225 4.50 (# 1225:25 Double Ambig) &rst ixpk= 1225, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.18, r4= 9.93, igr1= 917, 918, 647, 648, 868, 869, igr2= 556, 557, 558, 560, 561, 562, 633, 634, 635, 637, 638, 639, &end # # 65 ILE QD1 84 VAL MGY 3.50 (# 1226:25 Unique 3.00, 6.24 A) &rst ixpk= 1226, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 963, 964, 965, igr2=1222,1223,1224,1226,1227,1228, &end # # 0 AMB 25-2:1228 38 GLU HA 5.50 (# 1228:25 Single Ambig) &rst ixpk= 1228, nxpk= 25, iat= -1, 568, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 205, 950, &end # # 38 GLU HN 38 GLU HA 3.50 (# 1229:25 Unique 2.21, 2.74 A) &rst ixpk= 1229, nxpk= 25, iat= 566, 568, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 38 GLU HG- 38 GLU HA 3.50 (# 1231:25 Unique 2.25, 3.35 A) &rst ixpk= 1231, nxpk= 25, iat= -1, 568, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 573, 574, &end # # 38 GLU HA 38 GLU HB- 2.80 (# 1232:25 Unique 2.24, 2.62 A) &rst ixpk= 1232, nxpk= 25, iat= 568, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 570, 571, &end # # 38 GLU HN 38 GLU HB+ 5.50 (# 1233:25 Unique 2.19, 3.13 A) &rst ixpk= 1233, nxpk= 25, iat= 566, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 570, 571, &end # # 38 GLU HN 38 GLU HB- 4.50 (# 1234:25 Unique 2.19, 3.13 A) &rst ixpk= 1234, nxpk= 25, iat= 566, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 570, 571, &end # # 39 SER HN 38 GLU HB+ 3.50 (# 1235:25 Unique 2.88, 4.05 A) &rst ixpk= 1235, nxpk= 25, iat= 581, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 570, 571, &end # # 89 GLU HN 89 GLU HG+ 3.50 (# 1236:25 Unique 1.85, 2.61 A) &rst ixpk= 1236, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1300,1301, &end # # 38 GLU HA 38 GLU HG+ 3.50 (# 1237:25 Unique 2.25, 3.35 A) &rst ixpk= 1237, nxpk= 25, iat= 568, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 573, 574, &end # # 39 SER HB- 39 SER HA 3.50 (# 1238:25 Unique 2.24, 2.66 A) &rst ixpk= 1238, nxpk= 25, iat= -1, 583, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 585, 586, &end # # 39 SER HB+ 39 SER HA 3.50 (# 1239:25 Unique 2.24, 2.66 A) &rst ixpk= 1239, nxpk= 25, iat= -1, 583, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 585, 586, &end # # 39 SER HN 39 SER HA 3.50 (# 1240:25 Unique 2.19, 2.56 A) &rst ixpk= 1240, nxpk= 25, iat= 581, 583, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 40 SER HN 39 SER HA 2.80 (# 1241:25 Unique 2.23, 2.88 A) &rst ixpk= 1241, nxpk= 25, iat= 592, 583, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 39 SER HA 39 SER HB- 3.50 (# 1244:25 Unique 2.24, 2.66 A) &rst ixpk= 1244, nxpk= 25, iat= 583, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 585, 586, &end # # 40 SER HB+ 40 SER HA 2.80 (# 1247:25 Unique 2.28, 2.66 A) &rst ixpk= 1247, nxpk= 25, iat= -1, 594, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 596, 597, &end # # 40 SER HN 40 SER HA 3.50 (# 1248:25 Unique 2.17, 2.51 A) &rst ixpk= 1248, nxpk= 25, iat= 592, 594, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 41 ARG HN 40 SER HA 4.50 (# 1249:25 Unique 2.24, 2.82 A) &rst ixpk= 1249, nxpk= 25, iat= 603, 594, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 41 ARG HN 40 SER HB+ 4.50 (# 1250:25 Unique 2.06, 3.59 A) &rst ixpk= 1250, nxpk= 25, iat= 603, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 596, 597, &end # # 40 SER HN 40 SER HB+ 5.50 (# 1251:25 Unique 2.64, 3.59 A) &rst ixpk= 1251, nxpk= 25, iat= 592, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 596, 597, &end # # 40 SER HA 40 SER HB+ 2.80 (# 1252:25 Unique 2.28, 2.66 A) &rst ixpk= 1252, nxpk= 25, iat= 594, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 596, 597, &end # # 41 ARG HB+ 40 SER HB+ 4.50 (# 1253:25 Unique 3.60, 5.69 A) &rst ixpk= 1253, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 607, 608, igr2= 596, 597, &end # # 42 VAL HN 41 ARG HA 3.50 (# 1254:25 Unique 2.09, 2.52 A) &rst ixpk= 1254, nxpk= 25, iat= 627, 605, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 41 ARG HB+ 41 ARG HA 3.50 (# 1256:25 Unique 2.28, 2.63 A) &rst ixpk= 1256, nxpk= 25, iat= -1, 605, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 607, 608, &end # # 41 ARG HB- 41 ARG HA 3.50 (# 1257:25 Unique 2.28, 2.63 A) &rst ixpk= 1257, nxpk= 25, iat= -1, 605, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 607, 608, &end # # 37 LEU MDX 41 ARG HA 5.50 (# 1258:25 Unique 2.08, 4.80 A) &rst ixpk= 1258, nxpk= 25, iat= -1, 605, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 556, 557, 558, 560, 561, 562, &end # # 41 ARG HG- 41 ARG HB- 3.50 (# 1260:25 Unique 2.21, 2.67 A) &rst ixpk= 1260, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 610, 611, igr2= 607, 608, &end # # 41 ARG HD+ 41 ARG HB- 3.50 (# 1263:25 Unique 2.18, 3.29 A) &rst ixpk= 1263, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 613, 614, igr2= 607, 608, &end # # 41 ARG HD+ 41 ARG HB+ 3.50 (# 1264:25 Unique 2.18, 3.29 A) &rst ixpk= 1264, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 613, 614, igr2= 607, 608, &end # # 41 ARG HA 41 ARG HB+ 2.80 (# 1265:25 Unique 2.28, 2.63 A) &rst ixpk= 1265, nxpk= 25, iat= 605, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 607, 608, &end # # 41 ARG HA 41 ARG HB- 3.50 (# 1266:25 Unique 2.28, 2.63 A) &rst ixpk= 1266, nxpk= 25, iat= 605, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 607, 608, &end # # 42 VAL HN 41 ARG HB+ 4.50 (# 1267:25 Unique 1.87, 3.10 A) &rst ixpk= 1267, nxpk= 25, iat= 627, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 607, 608, &end # # 42 VAL HN 41 ARG HB- 4.50 (# 1268:25 Unique 1.87, 3.10 A) &rst ixpk= 1268, nxpk= 25, iat= 627, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 607, 608, &end # # 129 LYS HA 129 LYS HG+ 3.50 (# 1269:25 Unique 2.60, 2.82 A) &rst ixpk= 1269, nxpk= 25, iat=1952, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1957,1958, &end # # 41 ARG HG- 41 ARG HD+ 2.80 (# 1270:25 Unique 2.24, 2.71 A) &rst ixpk= 1270, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 610, 611, igr2= 613, 614, &end # # 10 ARG HB- 10 ARG HD+ 2.80 (# 1271:25 Unique 2.13, 3.40 A) &rst ixpk= 1271, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 171, 172, igr2= 177, 178, &end # # 104 PRO HD+ 10 ARG HD+ 4.50 (# 1273:25 Unique 4.05, 5.92 A) &rst ixpk= 1273, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1548,1549, igr2= 177, 178, &end # # 105 ASP HA 10 ARG HD+ 5.50 (# 1274:25 Unique 2.24, 3.53 A) &rst ixpk= 1274, nxpk= 25, iat=1563, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 177, 178, &end # # 103 ASP HA 10 ARG HD+ 5.50 (# 1279:25 Unique 4.50, 5.92 A) &rst ixpk= 1279, nxpk= 25, iat=1537, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 177, 178, &end # # 106 GLY HN 10 ARG HD+ 4.50 (# 1281:25 Unique 4.12, 5.36 A) &rst ixpk= 1281, nxpk= 25, iat=1573, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 177, 178, &end # # 41 ARG HN 41 ARG HD+ 3.50 (# 1282:25 Unique 2.17, 3.63 A) &rst ixpk= 1282, nxpk= 25, iat= 603, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 613, 614, &end # # 42 VAL HN 42 VAL HA 4.50 (# 1283:25 Unique 2.14, 2.71 A) &rst ixpk= 1283, nxpk= 25, iat= 627, 629, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 42 VAL HB 42 VAL HA 3.50 (# 1287:25 Unique 2.31, 2.61 A) &rst ixpk= 1287, nxpk= 25, iat= 631, 629, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 7 VAL HB 78 SER HB+ 4.50 (# 1288:25 Unique 2.54, 3.36 A) &rst ixpk= 1288, nxpk= 25, iat= 122, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1154,1155, &end # # 42 VAL HN 42 VAL HB 3.50 (# 1289:25 Unique 2.18, 3.31 A) &rst ixpk= 1289, nxpk= 25, iat= 627, 631, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 43 HIS HN 43 HIS HB+ 3.50 (# 1293:25 Unique 2.49, 2.83 A) &rst ixpk= 1293, nxpk= 25, iat= 643, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 647, 648, &end # # 43 HIS HN 43 HIS HB- 3.50 (# 1294:25 Unique 2.49, 2.83 A) &rst ixpk= 1294, nxpk= 25, iat= 643, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 647, 648, &end # # 46 ALA HN 43 HIS HB+ 4.50 (# 1295:25 Unique 2.83, 4.02 A) &rst ixpk= 1295, nxpk= 25, iat= 688, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 647, 648, &end # # 46 ALA HN 43 HIS HB- 4.50 (# 1296:25 Unique 2.83, 4.02 A) &rst ixpk= 1296, nxpk= 25, iat= 688, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 647, 648, &end # # 43 HIS HD2 43 HIS HB+ 4.50 (# 1297:25 Unique 2.34, 3.13 A) &rst ixpk= 1297, nxpk= 25, iat= 656, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 647, 648, &end # # 43 HIS HA 43 HIS HB+ 3.50 (# 1300:25 Unique 2.26, 2.74 A) &rst ixpk= 1300, nxpk= 25, iat= 645, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 647, 648, &end # # 43 HIS HA 43 HIS HB- 4.50 (# 1301:25 Unique 2.26, 2.74 A) &rst ixpk= 1301, nxpk= 25, iat= 645, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 647, 648, &end # # 0 AMB 25-2:1302 0 AMB 25-1:1302 4.50 (# 1302:25 Double Ambig) &rst ixpk= 1302, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 661, 662, 629, igr2= 647, 648, 647, 648, &end # # 0 AMB 25-2:1303 43 HIS HB- 5.50 (# 1303:25 Single Ambig) &rst ixpk= 1303, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 661, 662, 629, igr2= 647, 648, &end # # 46 ALA MB 43 HIS HB+ 3.50 (# 1304:25 Unique 2.56, 4.59 A) &rst ixpk= 1304, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 692, 693, 694, igr2= 647, 648, &end # # 46 ALA MB 43 HIS HB- 3.50 (# 1305:25 Unique 2.56, 4.59 A) &rst ixpk= 1305, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 692, 693, 694, igr2= 647, 648, &end # # 47 ILE HG1+ 44 PRO HA 5.50 (# 1306:25 Unique 3.51, 4.18 A) &rst ixpk= 1306, nxpk= 25, iat= -1, 670, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 708, 709, &end # # 27 ALA MB 24 THR HA 3.50 (# 1308:25 Unique 3.23, 4.42 A) &rst ixpk= 1308, nxpk= 25, iat= -1, 382, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 424, 425, 426, &end # # 44 PRO HD- 44 PRO HA 5.50 (# 1309:25 Unique 2.90, 3.74 A) &rst ixpk= 1309, nxpk= 25, iat= -1, 670, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 661, 662, &end # # 47 ILE HN 44 PRO HA 3.50 (# 1310:25 Unique 2.94, 3.11 A) &rst ixpk= 1310, nxpk= 25, iat= 698, 670, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 48 ALA HN 44 PRO HA 5.50 (# 1311:25 Unique 3.86, 4.03 A) &rst ixpk= 1311, nxpk= 25, iat= 717, 670, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 45 THR HN 44 PRO HA 5.50 (# 1312:25 Unique 3.61, 3.63 A) &rst ixpk= 1312, nxpk= 25, iat= 674, 670, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 45 THR HN 44 PRO HB- 5.50 (# 1313:25 Unique 3.15, 3.93 A) &rst ixpk= 1313, nxpk= 25, iat= 674, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 667, 668, &end # # 44 PRO HD+ 44 PRO HB- 3.50 (# 1314:25 Unique 2.56, 3.60 A) &rst ixpk= 1314, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 661, 662, igr2= 667, 668, &end # # 44 PRO HD+ 44 PRO HB+ 3.50 (# 1315:25 Unique 2.56, 3.60 A) &rst ixpk= 1315, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 661, 662, igr2= 667, 668, &end # # 44 PRO HD- 44 PRO HB- 3.50 (# 1316:25 Unique 2.56, 3.60 A) &rst ixpk= 1316, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 661, 662, igr2= 667, 668, &end # # 0 AMB 25-2:1317 0 AMB 25-1:1317 3.50 (# 1317:25 Double Ambig) &rst ixpk= 1317, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 633, 634, 635, 637, 638, 639, 711, 712, 713, igr2= 667, 668, 667, 668, &end # # 0 AMB 25-2:1318 44 PRO HB- 4.50 (# 1318:25 Single Ambig) &rst ixpk= 1318, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 633, 634, 635, 637, 638, 639, 711, 712, 713, igr2= 667, 668, &end # # 44 PRO HB+ 44 PRO HG+ 2.80 (# 1319:25 Unique 2.32, 2.64 A) &rst ixpk= 1319, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 667, 668, igr2= 664, 665, &end # # 43 HIS HA 44 PRO HD- 2.80 (# 1320:25 Unique 1.99, 2.38 A) &rst ixpk= 1320, nxpk= 25, iat= 645, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 661, 662, &end # # 44 PRO HA 44 PRO HD- 5.50 (# 1321:25 Unique 2.90, 3.74 A) &rst ixpk= 1321, nxpk= 25, iat= 670, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 661, 662, &end # # 44 PRO HA 44 PRO HD+ 3.50 (# 1322:25 Unique 2.90, 3.74 A) &rst ixpk= 1322, nxpk= 25, iat= 670, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 661, 662, &end # # 44 PRO HB+ 44 PRO HD+ 3.50 (# 1323:25 Unique 2.56, 3.60 A) &rst ixpk= 1323, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 667, 668, igr2= 661, 662, &end # # 44 PRO HB+ 44 PRO HD- 5.50 (# 1324:25 Unique 2.56, 3.60 A) &rst ixpk= 1324, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 667, 668, igr2= 661, 662, &end # # 0 AMB 25-2:1325 44 PRO HD- 2.80 (# 1325:25 Single Ambig) &rst ixpk= 1325, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 664, 665, 667, 668, igr2= 661, 662, &end # # 0 AMB 25-2:1326 0 AMB 25-1:1326 2.80 (# 1326:25 Double Ambig) &rst ixpk= 1326, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1= 664, 665, 667, 668, igr2= 661, 662, 661, 662, &end # # 0 AMB 25-2:1327 45 THR HA 3.50 (# 1327:25 Single Ambig) &rst ixpk= 1327, nxpk= 25, iat= -1, 676, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 738, 739, 740, 664, 665, 702, &end # # 49 MET HG+ 45 THR HA 4.50 (# 1328:25 Unique 3.75, 4.54 A) &rst ixpk= 1328, nxpk= 25, iat= -1, 676, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 734, 735, &end # # 45 THR HB 45 THR HA 4.50 (# 1329:25 Unique 3.00, 3.03 A) &rst ixpk= 1329, nxpk= 25, iat= 678, 676, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 46 ALA HN 45 THR HA 4.50 (# 1331:25 Unique 3.58, 3.60 A) &rst ixpk= 1331, nxpk= 25, iat= 688, 676, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 48 ALA HN 45 THR HA 3.50 (# 1332:25 Unique 3.17, 3.33 A) &rst ixpk= 1332, nxpk= 25, iat= 717, 676, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 MET HN 45 THR HA 4.50 (# 1333:25 Unique 3.71, 3.88 A) &rst ixpk= 1333, nxpk= 25, iat= 727, 676, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 45 THR HN 45 THR HA 3.50 (# 1334:25 Unique 2.78, 2.80 A) &rst ixpk= 1334, nxpk= 25, iat= 674, 676, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 THR HN 45 THR HB 4.50 (# 1335:25 Unique 2.57, 2.73 A) &rst ixpk= 1335, nxpk= 25, iat= 674, 678, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 47 ILE HN 45 THR HB 5.50 (# 1336:25 Unique 5.19, 5.27 A) &rst ixpk= 1336, nxpk= 25, iat= 698, 678, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 45 THR HA 45 THR HB 3.50 (# 1338:25 Unique 3.00, 3.03 A) &rst ixpk= 1338, nxpk= 25, iat= 676, 678, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 45 THR MG2 45 THR HB 2.80 (# 1339:25 Unique 2.42, 2.66 A) &rst ixpk= 1339, nxpk= 25, iat= -1, 678, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 680, 681, 682, &end # # 48 ALA MB 45 THR MG2 3.50 (# 1340:25 Unique 3.56, 5.63 A) &rst ixpk= 1340, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 721, 722, 723, igr2= 680, 681, 682, &end # # 49 MET ME 45 THR MG2 3.50 (# 1341:25 Unique 2.77, 5.37 A) &rst ixpk= 1341, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 738, 739, 740, igr2= 680, 681, 682, &end # # 49 MET HG+ 45 THR MG2 3.50 (# 1342:25 Unique 2.11, 3.75 A) &rst ixpk= 1342, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 734, 735, igr2= 680, 681, 682, &end # # 112 PHE HB- 45 THR MG2 5.50 (# 1343:25 Unique 3.26, 4.91 A) &rst ixpk= 1343, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1662,1663, igr2= 680, 681, 682, &end # # 49 MET HB+ 45 THR MG2 5.50 (# 1344:25 Unique 4.10, 5.77 A) &rst ixpk= 1344, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 731, 732, igr2= 680, 681, 682, &end # # 45 THR HB 45 THR MG2 3.50 (# 1345:25 Unique 2.42, 2.66 A) &rst ixpk= 1345, nxpk= 25, iat= 678, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 680, 681, 682, &end # # 112 PHE HA 45 THR MG2 5.50 (# 1346:25 Unique 5.78, 6.86 A) &rst ixpk= 1346, nxpk= 25, iat=1660, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 680, 681, 682, &end # # 45 THR HA 45 THR MG2 3.50 (# 1347:25 Unique 2.39, 3.06 A) &rst ixpk= 1347, nxpk= 25, iat= 676, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 680, 681, 682, &end # # 112 PHE HD 45 THR MG2 4.50 (# 1349:25 Unique 2.84, 4.72 A) &rst ixpk= 1349, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1666,1674, igr2= 680, 681, 682, &end # # 112 PHE HD 46 ALA HA 3.50 (# 1350:25 Unique 2.56, 5.04 A) &rst ixpk= 1350, nxpk= 25, iat= -1, 690, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1666,1674, &end # # 0 AMB 25-2:1351 0 AMB 25-1:1351 4.50 (# 1351:25 Double Ambig) &rst ixpk= 1351, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 332, 333, 647, 648, igr2= 350, 690, &end # # 57 ILE QD1 46 ALA MB 3.50 (# 1352:25 Unique 2.10, 3.51 A) &rst ixpk= 1352, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 858, 859, 860, igr2= 692, 693, 694, &end # # 47 ILE QD1 46 ALA MB 3.50 (# 1353:25 Unique 2.51, 4.79 A) &rst ixpk= 1353, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 711, 712, 713, igr2= 692, 693, 694, &end # # 0 AMB 25-2:1354 46 ALA MB 3.50 (# 1354:25 Single Ambig) &rst ixpk= 1354, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 283, 284, 748, 749, igr2= 692, 693, 694, &end # # 49 MET HB+ 46 ALA MB 4.50 (# 1355:25 Unique 4.11, 5.54 A) &rst ixpk= 1355, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 731, 732, igr2= 692, 693, 694, &end # # 50 MET HG+ 46 ALA MB 5.50 (# 1356:25 Unique 2.66, 4.73 A) &rst ixpk= 1356, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 751, 752, igr2= 692, 693, 694, &end # # 43 HIS HB- 46 ALA MB 3.50 (# 1357:25 Unique 2.56, 4.59 A) &rst ixpk= 1357, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 647, 648, igr2= 692, 693, 694, &end # # 43 HIS HB+ 46 ALA MB 3.50 (# 1358:25 Unique 2.56, 4.59 A) &rst ixpk= 1358, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 647, 648, igr2= 692, 693, 694, &end # # 46 ALA HA 46 ALA MB 2.80 (# 1359:25 Unique 2.31, 2.66 A) &rst ixpk= 1359, nxpk= 25, iat= 690, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 692, 693, 694, &end # # 112 PHE HD 46 ALA MB 5.50 (# 1361:25 Unique 2.69, 6.66 A) &rst ixpk= 1361, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1666,1674, igr2= 692, 693, 694, &end # # 46 ALA HN 46 ALA MB 3.50 (# 1362:25 Unique 2.38, 3.02 A) &rst ixpk= 1362, nxpk= 25, iat= 688, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 692, 693, 694, &end # # 47 ILE HN 46 ALA MB 4.50 (# 1363:25 Unique 2.53, 3.52 A) &rst ixpk= 1363, nxpk= 25, iat= 698, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 692, 693, 694, &end # # 43 HIS HN 46 ALA MB 4.50 (# 1364:25 Unique 3.37, 4.85 A) &rst ixpk= 1364, nxpk= 25, iat= 643, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 692, 693, 694, &end # # 127 ILE HN 127 ILE HA 3.50 (# 1365:25 Unique 2.84, 2.85 A) &rst ixpk= 1365, nxpk= 25, iat=1921,1923, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 47 ILE HN 47 ILE HA 3.50 (# 1366:25 Unique 2.78, 2.81 A) &rst ixpk= 1366, nxpk= 25, iat= 698, 700, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 48 ALA HN 47 ILE HA 4.50 (# 1367:25 Unique 3.61, 3.63 A) &rst ixpk= 1367, nxpk= 25, iat= 717, 700, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 51 GLU HB+ 47 ILE HA 4.50 (# 1369:25 Unique 4.52, 5.15 A) &rst ixpk= 1369, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 765, 766, &end # # 47 ILE HB 47 ILE HA 2.80 (# 1370:25 Unique 2.96, 2.98 A) &rst ixpk= 1370, nxpk= 25, iat= 702, 700, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 47 ILE HG1- 47 ILE HA 3.50 (# 1371:25 Unique 2.29, 3.00 A) &rst ixpk= 1371, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 708, 709, &end # # 47 ILE QG2 47 ILE HA 2.80 (# 1372:25 Unique 2.76, 3.44 A) &rst ixpk= 1372, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 704, 705, 706, &end # # 47 ILE HG1+ 47 ILE HB 3.50 (# 1373:25 Unique 2.46, 2.77 A) &rst ixpk= 1373, nxpk= 25, iat= -1, 702, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 708, 709, &end # # 48 ALA MB 47 ILE HB 4.50 (# 1374:25 Unique 4.49, 5.30 A) &rst ixpk= 1374, nxpk= 25, iat= -1, 702, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 721, 722, 723, &end # # 47 ILE HG1- 47 ILE HB 2.80 (# 1375:25 Unique 2.46, 2.77 A) &rst ixpk= 1375, nxpk= 25, iat= -1, 702, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 708, 709, &end # # 44 PRO HA 47 ILE HB 2.80 (# 1376:25 Unique 2.14, 2.32 A) &rst ixpk= 1376, nxpk= 25, iat= 670, 702, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 47 ILE HA 47 ILE HB 3.50 (# 1377:25 Unique 2.96, 2.98 A) &rst ixpk= 1377, nxpk= 25, iat= 700, 702, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 46 ALA HN 47 ILE HB 4.50 (# 1378:25 Unique 4.35, 4.48 A) &rst ixpk= 1378, nxpk= 25, iat= 688, 702, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 48 ALA HN 47 ILE HB 2.80 (# 1379:25 Unique 2.58, 2.72 A) &rst ixpk= 1379, nxpk= 25, iat= 717, 702, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 47 ILE HN 47 ILE HB 2.80 (# 1380:25 Unique 2.21, 2.28 A) &rst ixpk= 1380, nxpk= 25, iat= 698, 702, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 47 ILE HN 47 ILE HG1+ 4.50 (# 1381:25 Unique 3.69, 3.90 A) &rst ixpk= 1381, nxpk= 25, iat= 698, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 708, 709, &end # # 47 ILE HN 47 ILE HG1- 3.50 (# 1382:25 Unique 3.69, 3.90 A) &rst ixpk= 1382, nxpk= 25, iat= 698, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 708, 709, &end # # 58 SER HB+ 47 ILE HG1+ 5.50 (# 1383:25 Unique 2.10, 3.52 A) &rst ixpk= 1383, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 868, 869, igr2= 708, 709, &end # # 47 ILE HA 47 ILE HG1+ 3.50 (# 1384:25 Unique 2.29, 3.00 A) &rst ixpk= 1384, nxpk= 25, iat= 700, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 708, 709, &end # # 47 ILE HB 47 ILE HG1+ 4.50 (# 1385:25 Unique 2.46, 2.77 A) &rst ixpk= 1385, nxpk= 25, iat= 702, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 708, 709, &end # # 0 AMB 25-2:1387 0 AMB 25-1:1387 2.80 (# 1387:25 Double Ambig) &rst ixpk= 1387, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 711, 712, 713, 633, 634, 635, 637, 638, 639, igr2= 708, 709, 708, 709, &end # # 57 ILE HG1- 47 ILE HG1+ 3.50 (# 1388:25 Unique 2.84, 4.38 A) &rst ixpk= 1388, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 855, 856, igr2= 708, 709, &end # # 0 AMB 25-2:1389 47 ILE QD1 3.50 (# 1389:25 Single Ambig) &rst ixpk= 1389, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, igr1= 708, 709, 858, 859, 860, igr2= 711, 712, 713, &end # # 0 AMB 25-2:1390 30 ILE QD1 2.80 (# 1390:25 Single Ambig) &rst ixpk= 1390, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 469, 470,1931,1932, igr2= 472, 473, 474, &end # # 131 SER HB+ 127 ILE QG2 3.50 (# 1391:25 Unique 2.29, 4.07 A) &rst ixpk= 1391, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1995,1996, igr2=1927,1928,1929, &end # # 0 AMB 25-2:1392 0 AMB 25-1:1392 3.50 (# 1392:25 Double Ambig) &rst ixpk= 1392, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1995,1996, 868, 869, igr2=1927,1928,1929, 704, 705, 706, &end # # 127 ILE HA 127 ILE QG2 2.80 (# 1393:25 Unique 2.90, 3.51 A) &rst ixpk= 1393, nxpk= 25, iat=1923, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1927,1928,1929, &end # # 2 LYS HE+ 130 ILE QG2 3.50 (# 1394:25 Unique 3.33, 5.14 A) &rst ixpk= 1394, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 34, 35, igr2=1978,1979,1980, &end # # 47 ILE QG2 48 ALA HA 3.50 (# 1395:25 Unique 3.20, 4.22 A) &rst ixpk= 1395, nxpk= 25, iat= -1, 719, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 704, 705, 706, &end # # 0 AMB 25-2:1396 0 AMB 25-1:1396 4.50 (# 1396:25 Double Ambig) &rst ixpk= 1396, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1022,1023,1022,1023, igr2=1056,1044, &end # # 93 GLN HE2+ 71 ASP HA 3.50 (# 1397:25 Unique 2.19, 2.56 A) &rst ixpk= 1397, nxpk= 25, iat= -1,1044, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1374,1375, &end # # 48 ALA HN 48 ALA HA 2.80 (# 1398:25 Unique 2.81, 2.82 A) &rst ixpk= 1398, nxpk= 25, iat= 717, 719, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 51 GLU HN 48 ALA HA 3.50 (# 1399:25 Unique 3.09, 3.23 A) &rst ixpk= 1399, nxpk= 25, iat= 761, 719, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 MET HN 48 ALA HA 3.50 (# 1400:25 Unique 3.56, 3.57 A) &rst ixpk= 1400, nxpk= 25, iat= 727, 719, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 MET HN 48 ALA MB 3.50 (# 1401:25 Unique 2.41, 3.37 A) &rst ixpk= 1401, nxpk= 25, iat= 727, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 721, 722, 723, &end # # 49 MET HG+ 48 ALA MB 3.50 (# 1402:25 Unique 3.09, 5.20 A) &rst ixpk= 1402, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 734, 735, igr2= 721, 722, 723, &end # # 0 AMB 25-2:1403 48 ALA MB 3.50 (# 1403:25 Single Ambig) &rst ixpk= 1403, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 765, 766, 780, 781, igr2= 721, 722, 723, &end # # 49 MET ME 48 ALA MB 3.50 (# 1404:25 Unique 2.33, 5.29 A) &rst ixpk= 1404, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 738, 739, 740, igr2= 721, 722, 723, &end # # 45 THR MG2 48 ALA MB 4.50 (# 1405:25 Unique 3.56, 5.63 A) &rst ixpk= 1405, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 680, 681, 682, igr2= 721, 722, 723, &end # # 0 AMB 25-2:1406 49 MET HA 4.50 (# 1406:25 Single Ambig) &rst ixpk= 1406, nxpk= 25, iat= -1, 729, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1685,1686, 721, 722, 723, &end # # 49 MET HB- 49 MET HA 3.50 (# 1407:25 Unique 2.47, 2.80 A) &rst ixpk= 1407, nxpk= 25, iat= -1, 729, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 731, 732, &end # # 49 MET HB+ 49 MET HA 2.80 (# 1408:25 Unique 2.47, 2.80 A) &rst ixpk= 1408, nxpk= 25, iat= -1, 729, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 731, 732, &end # # 49 MET HG+ 49 MET HA 2.80 (# 1409:25 Unique 2.68, 3.26 A) &rst ixpk= 1409, nxpk= 25, iat= -1, 729, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 734, 735, &end # # 52 GLU HG+ 49 MET HA 3.50 (# 1410:25 Unique 2.06, 3.26 A) &rst ixpk= 1410, nxpk= 25, iat= -1, 729, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 783, 784, &end # # 52 GLU HN 49 MET HA 3.50 (# 1411:25 Unique 3.36, 3.51 A) &rst ixpk= 1411, nxpk= 25, iat= 776, 729, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 48 ALA HN 49 MET HA 5.50 (# 1412:25 Unique 5.37, 5.41 A) &rst ixpk= 1412, nxpk= 25, iat= 717, 729, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 49 MET HN 49 MET HA 2.80 (# 1413:25 Unique 2.82, 2.84 A) &rst ixpk= 1413, nxpk= 25, iat= 727, 729, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 49 MET HN 49 MET HB+ 3.50 (# 1414:25 Unique 2.27, 2.96 A) &rst ixpk= 1414, nxpk= 25, iat= 727, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 731, 732, &end # # 49 MET HA 49 MET HB+ 3.50 (# 1415:25 Unique 2.47, 2.80 A) &rst ixpk= 1415, nxpk= 25, iat= 729, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 731, 732, &end # # 104 PRO HA 107 GLN HG+ 3.50 (# 1416:25 Unique 1.99, 2.62 A) &rst ixpk= 1416, nxpk= 25, iat=1557, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1587,1588, &end # # 116 ARG HD- 49 MET HB+ 4.50 (# 1417:25 Unique 3.30, 5.02 A) &rst ixpk= 1417, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1742,1743, igr2= 731, 732, &end # # 45 THR MG2 49 MET HG+ 3.50 (# 1418:25 Unique 2.11, 3.75 A) &rst ixpk= 1418, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 680, 681, 682, igr2= 734, 735, &end # # 109 LEU MDY 49 MET HG+ 4.50 (# 1419:25 Unique 2.88, 5.16 A) &rst ixpk= 1419, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1617,1618,1619,1621,1622,1623, igr2= 734, 735, &end # # 0 AMB 25-2:1420 0 AMB 25-1:1420 5.50 (# 1420:25 Double Ambig) &rst ixpk= 1420, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.06, r4= 9.81, igr1=1685,1686, 721, 722, 723, igr2= 734, 735, 734, 735, &end # # 49 MET HB- 49 MET HG+ 3.50 (# 1421:25 Unique 2.16, 2.61 A) &rst ixpk= 1421, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 731, 732, igr2= 734, 735, &end # # 49 MET ME 49 MET HG+ 2.80 (# 1422:25 Unique 2.13, 3.46 A) &rst ixpk= 1422, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 738, 739, 740, igr2= 734, 735, &end # # 112 PHE HB- 49 MET HG+ 3.50 (# 1423:25 Unique 2.04, 3.13 A) &rst ixpk= 1423, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1662,1663, igr2= 734, 735, &end # # 112 PHE HB+ 49 MET HG+ 4.50 (# 1424:25 Unique 2.04, 3.13 A) &rst ixpk= 1424, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1662,1663, igr2= 734, 735, &end # # 46 ALA HA 49 MET HG+ 3.50 (# 1425:25 Unique 3.16, 3.80 A) &rst ixpk= 1425, nxpk= 25, iat= 690, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 734, 735, &end # # 49 MET HA 49 MET HG+ 3.50 (# 1426:25 Unique 2.68, 3.26 A) &rst ixpk= 1426, nxpk= 25, iat= 729, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 734, 735, &end # # 112 PHE HD 49 MET HG+ 4.50 (# 1427:25 Unique 2.16, 4.34 A) &rst ixpk= 1427, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1666,1674, igr2= 734, 735, &end # # 50 MET HN 49 MET HG+ 5.50 (# 1429:25 Unique 4.47, 4.93 A) &rst ixpk= 1429, nxpk= 25, iat= 744, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 734, 735, &end # # 49 MET HN 49 MET HG+ 3.50 (# 1430:25 Unique 2.31, 3.02 A) &rst ixpk= 1430, nxpk= 25, iat= 727, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 734, 735, &end # # 110 GLU HN 110 GLU HB- 2.80 (# 1431:25 Unique 2.49, 3.04 A) &rst ixpk= 1431, nxpk= 25, iat=1627, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1631,1632, &end # # 110 GLU HN 110 GLU HB+ 2.80 (# 1432:25 Unique 2.49, 3.04 A) &rst ixpk= 1432, nxpk= 25, iat=1627, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1631,1632, &end # # 50 MET HN 50 MET HB+ 4.50 (# 1433:25 Unique 2.35, 3.09 A) &rst ixpk= 1433, nxpk= 25, iat= 744, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 748, 749, &end # # 55 ILE HN 50 MET HB- 3.50 (# 1434:25 Unique 3.21, 3.92 A) &rst ixpk= 1434, nxpk= 25, iat= 814, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 748, 749, &end # # 0 AMB 25-2:1435 50 MET HB- 2.80 (# 1435:25 Single Ambig) &rst ixpk= 1435, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 818, 855, 856, igr2= 748, 749, &end # # 101 LEU MDX 118 GLN HB- 2.80 (# 1436:25 Unique 2.21, 4.28 A) &rst ixpk= 1436, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1510,1511,1512,1514,1515,1516, igr2=1767,1768, &end # # 17 MET ME 50 MET HB+ 3.50 (# 1437:25 Unique 2.98, 4.55 A) &rst ixpk= 1437, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 290, 291, 292, igr2= 748, 749, &end # # 57 ILE QD1 50 MET HB+ 5.50 (# 1438:25 Unique 2.96, 4.55 A) &rst ixpk= 1438, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 858, 859, 860, igr2= 748, 749, &end # # 57 ILE QD1 50 MET HG+ 3.50 (# 1439:25 Unique 2.09, 3.06 A) &rst ixpk= 1439, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 858, 859, 860, igr2= 751, 752, &end # # 57 ILE QD1 50 MET HG- 3.50 (# 1440:25 Unique 2.09, 3.06 A) &rst ixpk= 1440, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 858, 859, 860, igr2= 751, 752, &end # # 57 ILE QG2 50 MET HG+ 3.50 (# 1441:25 Unique 2.48, 4.34 A) &rst ixpk= 1441, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 851, 852, 853, igr2= 751, 752, &end # # 57 ILE QG2 50 MET HG- 2.80 (# 1442:25 Unique 2.48, 4.34 A) &rst ixpk= 1442, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 851, 852, 853, igr2= 751, 752, &end # # 57 ILE HG1+ 50 MET HG- 4.50 (# 1443:25 Unique 2.52, 3.63 A) &rst ixpk= 1443, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 855, 856, igr2= 751, 752, &end # # 50 MET HB- 50 MET HG+ 4.50 (# 1444:25 Unique 2.19, 2.52 A) &rst ixpk= 1444, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 748, 749, igr2= 751, 752, &end # # 50 MET HN 50 MET HG+ 3.50 (# 1448:25 Unique 2.59, 3.48 A) &rst ixpk= 1448, nxpk= 25, iat= 744, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 751, 752, &end # # 50 MET HN 50 MET HG- 3.50 (# 1449:25 Unique 2.59, 3.48 A) &rst ixpk= 1449, nxpk= 25, iat= 744, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 751, 752, &end # # 0 AMB 25-2:1450 51 GLU HA 4.50 (# 1450:25 Single Ambig) &rst ixpk= 1450, nxpk= 25, iat= -1, 763, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 818, 797, 798, 799, 801, 802, 803, 855, 856, &end # # 0 AMB 25-2:1451 51 GLU HA 5.50 (# 1451:25 Single Ambig) &rst ixpk= 1451, nxpk= 25, iat= -1, 763, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 837, 838, 751, 752, &end # # 53 VAL HN 51 GLU HA 4.50 (# 1453:25 Unique 3.43, 3.54 A) &rst ixpk= 1453, nxpk= 25, iat= 791, 763, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 52 GLU HN 51 GLU HA 3.50 (# 1454:25 Unique 3.53, 3.55 A) &rst ixpk= 1454, nxpk= 25, iat= 776, 763, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 51 GLU HN 51 GLU HA 3.50 (# 1455:25 Unique 2.81, 2.83 A) &rst ixpk= 1455, nxpk= 25, iat= 761, 763, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 108 SER HN 107 GLN HB+ 3.50 (# 1456:25 Unique 1.85, 2.92 A) &rst ixpk= 1456, nxpk= 25, iat=1597, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1584,1585, &end # # 51 GLU HN 51 GLU HB+ 3.50 (# 1457:25 Unique 2.39, 2.47 A) &rst ixpk= 1457, nxpk= 25, iat= 761, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 765, 766, &end # # 60 GLN HA 60 GLN HB+ 3.50 (# 1459:25 Unique 2.24, 2.69 A) &rst ixpk= 1459, nxpk= 25, iat= 884, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 886, 887, &end # # 111 VAL MGY 107 GLN HB+ 3.50 (# 1460:25 Unique 2.99, 4.67 A) &rst ixpk= 1460, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1648,1649,1650,1652,1653,1654, igr2=1584,1585, &end # # 111 VAL MGX 107 GLN HB+ 3.50 (# 1461:25 Unique 2.99, 4.67 A) &rst ixpk= 1461, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1648,1649,1650,1652,1653,1654, igr2=1584,1585, &end # # 67 ASN HN 66 GLU HG+ 4.50 (# 1462:25 Unique 3.07, 4.99 A) &rst ixpk= 1462, nxpk= 25, iat= 984, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 976, 977, &end # # 94 GLU HN 94 GLU HG- 3.50 (# 1463:25 Unique 3.72, 4.08 A) &rst ixpk= 1463, nxpk= 25, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1386,1387, &end # # 94 GLU HN 94 GLU HG+ 3.50 (# 1464:25 Unique 3.72, 4.08 A) &rst ixpk= 1464, nxpk= 25, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1386,1387, &end # # 95 ILE HN 94 GLU HG+ 4.50 (# 1465:25 Unique 2.93, 3.71 A) &rst ixpk= 1465, nxpk= 25, iat=1394, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1386,1387, &end # # 52 GLU HG+ 52 GLU HA 3.50 (# 1468:25 Unique 2.47, 3.18 A) &rst ixpk= 1468, nxpk= 25, iat= -1, 778, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 783, 784, &end # # 53 VAL HN 52 GLU HA 3.50 (# 1470:25 Unique 3.20, 3.45 A) &rst ixpk= 1470, nxpk= 25, iat= 791, 778, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 54 GLY HN 52 GLU HA 4.50 (# 1471:25 Unique 3.68, 3.99 A) &rst ixpk= 1471, nxpk= 25, iat= 807, 778, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 52 GLU HN 52 GLU HB+ 3.50 (# 1472:25 Unique 2.12, 3.02 A) &rst ixpk= 1472, nxpk= 25, iat= 776, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 780, 781, &end # # 52 GLU HN 52 GLU HB- 2.80 (# 1473:25 Unique 2.12, 3.02 A) &rst ixpk= 1473, nxpk= 25, iat= 776, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 780, 781, &end # # 53 VAL HN 52 GLU HB- 4.50 (# 1474:25 Unique 2.89, 3.73 A) &rst ixpk= 1474, nxpk= 25, iat= 791, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 780, 781, &end # # 53 VAL HN 52 GLU HB+ 4.50 (# 1475:25 Unique 2.89, 3.73 A) &rst ixpk= 1475, nxpk= 25, iat= 791, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 780, 781, &end # # 52 GLU HA 52 GLU HB- 2.80 (# 1476:25 Unique 2.34, 2.74 A) &rst ixpk= 1476, nxpk= 25, iat= 778, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 780, 781, &end # # 52 GLU HA 52 GLU HB+ 2.80 (# 1477:25 Unique 2.34, 2.74 A) &rst ixpk= 1477, nxpk= 25, iat= 778, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 780, 781, &end # # 49 MET HA 52 GLU HB+ 4.50 (# 1478:25 Unique 2.33, 3.80 A) &rst ixpk= 1478, nxpk= 25, iat= 729, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 780, 781, &end # # 52 GLU HG+ 52 GLU HB+ 2.80 (# 1479:25 Unique 2.20, 2.71 A) &rst ixpk= 1479, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 783, 784, igr2= 780, 781, &end # # 52 GLU HA 52 GLU HG+ 3.50 (# 1481:25 Unique 2.47, 3.18 A) &rst ixpk= 1481, nxpk= 25, iat= 778, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 783, 784, &end # # 49 MET HA 52 GLU HG+ 3.50 (# 1482:25 Unique 2.06, 3.26 A) &rst ixpk= 1482, nxpk= 25, iat= 729, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 783, 784, &end # # 52 GLU HN 52 GLU HG+ 3.50 (# 1483:25 Unique 2.49, 3.01 A) &rst ixpk= 1483, nxpk= 25, iat= 776, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 783, 784, &end # # 88 PRO HD+ 87 PRO HB+ 2.80 (# 1484:25 Unique 2.25, 3.02 A) &rst ixpk= 1484, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1280,1281, igr2=1272,1273, &end # # 53 VAL HN 53 VAL HB 4.50 (# 1485:25 Unique 2.37, 3.44 A) &rst ixpk= 1485, nxpk= 25, iat= 791, 795, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 90 TRP HD1 87 PRO HB+ 3.50 (# 1486:25 Unique 2.29, 4.05 A) &rst ixpk= 1486, nxpk= 25, iat=1316, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1272,1273, &end # # 21 PHE HE 53 VAL HB 5.50 (# 1487:25 Unique 3.10, 5.64 A) &rst ixpk= 1487, nxpk= 25, iat= -1, 795, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 338, 342, &end # # 55 ILE HN 53 VAL MGX 3.50 (# 1488:25 Unique 3.01, 5.21 A) &rst ixpk= 1488, nxpk= 25, iat= 814, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 797, 798, 799, 801, 802, 803, &end # # 21 PHE HE 53 VAL MGX 3.50 (# 1489:25 Unique 2.34, 5.43 A) &rst ixpk= 1489, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 338, 342, igr2= 797, 798, 799, 801, 802, 803, &end # # 0 AMB 25-2:1490 53 VAL MGX 4.50 (# 1490:25 Single Ambig) &rst ixpk= 1490, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 816, 778, igr2= 797, 798, 799, 801, 802, 803, &end # # 116 ARG HD+ 53 VAL MGX 3.50 (# 1491:25 Unique 2.17, 4.45 A) &rst ixpk= 1491, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1742,1743, igr2= 797, 798, 799, 801, 802, 803, &end # # 52 GLU HB- 53 VAL MGX 4.50 (# 1492:25 Unique 2.65, 5.43 A) &rst ixpk= 1492, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 780, 781, igr2= 797, 798, 799, 801, 802, 803, &end # # 0 AMB 25-2:1493 53 VAL MGX 4.50 (# 1493:25 Single Ambig) &rst ixpk= 1493, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 748, 749,1739,1740, igr2= 797, 798, 799, 801, 802, 803, &end # # 55 ILE HG1- 53 VAL MGX 3.50 (# 1494:25 Unique 2.46, 6.17 A) &rst ixpk= 1494, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 824, 825, igr2= 797, 798, 799, 801, 802, 803, &end # # 55 ILE QD1 53 VAL MGX 3.50 (# 1495:25 Unique 2.81, 6.07 A) &rst ixpk= 1495, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 827, 828, 829, igr2= 797, 798, 799, 801, 802, 803, &end # # 53 VAL HN 53 VAL MGY 4.50 (# 1496:25 Unique 2.19, 3.68 A) &rst ixpk= 1496, nxpk= 25, iat= 791, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 797, 798, 799, 801, 802, 803, &end # # 53 VAL HN 54 GLY HA- 5.50 (# 1498:25 Unique 4.12, 4.59 A) &rst ixpk= 1498, nxpk= 25, iat= 791, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 809, 810, &end # # 55 ILE HN 55 ILE HA 3.50 (# 1499:25 Unique 2.94, 2.95 A) &rst ixpk= 1499, nxpk= 25, iat= 814, 816, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:1500 0 AMB 25-1:1500 4.50 (# 1500:25 Double Ambig) &rst ixpk= 1500, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1= 837, 838,1662,1663, igr2= 816,1629, &end # # 56 ASP HB- 55 ILE HA 4.50 (# 1501:25 Unique 4.06, 4.40 A) &rst ixpk= 1501, nxpk= 25, iat= -1, 816, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 837, 838, &end # # 55 ILE HG1- 55 ILE HA 2.80 (# 1502:25 Unique 2.15, 2.46 A) &rst ixpk= 1502, nxpk= 25, iat= -1, 816, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 824, 825, &end # # 55 ILE HB 55 ILE HA 3.50 (# 1503:25 Unique 2.98, 3.00 A) &rst ixpk= 1503, nxpk= 25, iat= 818, 816, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 55 ILE HG1+ 55 ILE HA 2.80 (# 1504:25 Unique 2.15, 2.46 A) &rst ixpk= 1504, nxpk= 25, iat= -1, 816, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 824, 825, &end # # 55 ILE QD1 55 ILE HA 3.50 (# 1505:25 Unique 4.08, 4.39 A) &rst ixpk= 1505, nxpk= 25, iat= -1, 816, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 827, 828, 829, &end # # 55 ILE QD1 55 ILE HB 3.50 (# 1506:25 Unique 2.43, 3.20 A) &rst ixpk= 1506, nxpk= 25, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 827, 828, 829, &end # # 17 MET ME 55 ILE HB 2.80 (# 1507:25 Unique 2.90, 3.92 A) &rst ixpk= 1507, nxpk= 25, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 290, 291, 292, &end # # 55 ILE HG1+ 55 ILE HB 2.80 (# 1508:25 Unique 2.39, 2.75 A) &rst ixpk= 1508, nxpk= 25, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 824, 825, &end # # 55 ILE HG1- 55 ILE HB 2.80 (# 1509:25 Unique 2.39, 2.75 A) &rst ixpk= 1509, nxpk= 25, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 824, 825, &end # # 50 MET HB- 55 ILE HB 3.50 (# 1510:25 Unique 2.09, 3.03 A) &rst ixpk= 1510, nxpk= 25, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 748, 749, &end # # 50 MET HB+ 55 ILE HB 4.50 (# 1511:25 Unique 2.09, 3.03 A) &rst ixpk= 1511, nxpk= 25, iat= -1, 818, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 748, 749, &end # # 55 ILE HA 55 ILE HB 4.50 (# 1512:25 Unique 2.98, 3.00 A) &rst ixpk= 1512, nxpk= 25, iat= 816, 818, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 55 ILE HN 55 ILE HB 2.80 (# 1514:25 Unique 2.42, 2.60 A) &rst ixpk= 1514, nxpk= 25, iat= 814, 818, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 55 ILE HN 55 ILE HG1- 4.50 (# 1515:25 Unique 3.09, 3.76 A) &rst ixpk= 1515, nxpk= 25, iat= 814, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 824, 825, &end # # 55 ILE HN 55 ILE HG1+ 5.50 (# 1516:25 Unique 3.09, 3.76 A) &rst ixpk= 1516, nxpk= 25, iat= 814, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 824, 825, &end # # 55 ILE HA 55 ILE HG1+ 3.50 (# 1517:25 Unique 2.15, 2.46 A) &rst ixpk= 1517, nxpk= 25, iat= 816, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 824, 825, &end # # 55 ILE HA 55 ILE HG1- 3.50 (# 1518:25 Unique 2.15, 2.46 A) &rst ixpk= 1518, nxpk= 25, iat= 816, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 824, 825, &end # # 0 AMB 25-2:1519 55 ILE HG1- 2.80 (# 1519:25 Single Ambig) &rst ixpk= 1519, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.35, r4= 5.10, igr1= 818, 797, 798, 799, 801, 802, 803, igr2= 824, 825, &end # # 55 ILE QG2 55 ILE HG1- 3.50 (# 1520:25 Unique 2.63, 3.64 A) &rst ixpk= 1520, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 820, 821, 822, igr2= 824, 825, &end # # 55 ILE QG2 55 ILE HG1+ 3.50 (# 1521:25 Unique 2.63, 3.64 A) &rst ixpk= 1521, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 820, 821, 822, igr2= 824, 825, &end # # 55 ILE QD1 55 ILE HG1+ 3.50 (# 1522:25 Unique 2.34, 2.63 A) &rst ixpk= 1522, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 827, 828, 829, igr2= 824, 825, &end # # 50 MET HB- 55 ILE QD1 4.50 (# 1523:25 Unique 4.07, 5.80 A) &rst ixpk= 1523, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 748, 749, igr2= 827, 828, 829, &end # # 50 MET HG- 55 ILE QD1 4.50 (# 1524:25 Unique 4.02, 6.36 A) &rst ixpk= 1524, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 751, 752, igr2= 827, 828, 829, &end # # 0 AMB 25-2:1525 55 ILE QD1 4.50 (# 1525:25 Single Ambig) &rst ixpk= 1525, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 795,1809,1810, igr2= 827, 828, 829, &end # # 24 THR HB 55 ILE QD1 3.50 (# 1526:25 Unique 3.41, 4.21 A) &rst ixpk= 1526, nxpk= 25, iat= 384, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 827, 828, 829, &end # # 21 PHE HA 55 ILE QD1 3.50 (# 1527:25 Unique 2.90, 3.62 A) &rst ixpk= 1527, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 827, 828, 829, &end # # 21 PHE HD 55 ILE QD1 3.50 (# 1529:25 Unique 2.32, 4.48 A) &rst ixpk= 1529, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 336, 344, igr2= 827, 828, 829, &end # # 21 PHE HE 55 ILE QD1 4.50 (# 1530:25 Unique 2.36, 4.73 A) &rst ixpk= 1530, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 338, 342, igr2= 827, 828, 829, &end # # 0 AMB 25-2:1531 55 ILE QD1 4.50 (# 1531:25 Single Ambig) &rst ixpk= 1531, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 814, 321, igr2= 827, 828, 829, &end # # 0 AMB 25-2:1532 55 ILE QD1 5.50 (# 1532:25 Single Ambig) &rst ixpk= 1532, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 833, 358, 394, igr2= 827, 828, 829, &end # # 56 ASP HN 56 ASP HB+ 3.50 (# 1534:25 Unique 2.15, 2.65 A) &rst ixpk= 1534, nxpk= 25, iat= 833, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 837, 838, &end # # 55 ILE HA 56 ASP HB+ 4.50 (# 1536:25 Unique 4.06, 4.40 A) &rst ixpk= 1536, nxpk= 25, iat= 816, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 837, 838, &end # # 55 ILE HA 56 ASP HB- 4.50 (# 1537:25 Unique 4.06, 4.40 A) &rst ixpk= 1537, nxpk= 25, iat= 816, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 837, 838, &end # # 0 AMB 25-2:1538 103 ASP HB- 3.50 (# 1538:25 Single Ambig) &rst ixpk= 1538, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1548,1549,1522, igr2=1539,1540, &end # # 95 ILE HG1- 95 ILE HA 3.50 (# 1540:25 Unique 2.44, 2.82 A) &rst ixpk= 1540, nxpk= 25, iat= -1,1396, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1404,1405, &end # # 95 ILE HB 95 ILE HA 3.50 (# 1541:25 Unique 3.01, 3.03 A) &rst ixpk= 1541, nxpk= 25, iat=1398,1396, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 60 GLN HB+ 57 ILE HA 3.50 (# 1542:25 Unique 3.56, 4.34 A) &rst ixpk= 1542, nxpk= 25, iat= -1, 847, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 886, 887, &end # # 60 GLN HN 57 ILE HA 5.50 (# 1543:25 Unique 3.46, 4.30 A) &rst ixpk= 1543, nxpk= 25, iat= 882, 847, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 57 ILE HN 57 ILE HA 3.50 (# 1544:25 Unique 2.18, 2.89 A) &rst ixpk= 1544, nxpk= 25, iat= 845, 847, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 60 GLN HE2+ 57 ILE HB 4.50 (# 1545:25 Unique 2.55, 3.51 A) &rst ixpk= 1545, nxpk= 25, iat= -1, 849, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 894, 895, &end # # 57 ILE HA 57 ILE HB 2.80 (# 1548:25 Unique 2.29, 2.44 A) &rst ixpk= 1548, nxpk= 25, iat= 847, 849, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 57 ILE HG1- 57 ILE HB 3.50 (# 1550:25 Unique 2.46, 2.77 A) &rst ixpk= 1550, nxpk= 25, iat= -1, 849, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 855, 856, &end # # 57 ILE QD1 57 ILE HB 2.80 (# 1551:25 Unique 2.37, 3.11 A) &rst ixpk= 1551, nxpk= 25, iat= -1, 849, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 858, 859, 860, &end # # 47 ILE HA 57 ILE HG1- 3.50 (# 1557:25 Unique 2.79, 3.13 A) &rst ixpk= 1557, nxpk= 25, iat= 700, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 855, 856, &end # # 47 ILE HA 57 ILE HG1+ 3.50 (# 1558:25 Unique 2.79, 3.13 A) &rst ixpk= 1558, nxpk= 25, iat= 700, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 855, 856, &end # # 57 ILE HN 57 ILE HG1- 5.50 (# 1560:25 Unique 2.28, 2.82 A) &rst ixpk= 1560, nxpk= 25, iat= 845, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 855, 856, &end # # 47 ILE HN 57 ILE QD1 4.50 (# 1562:25 Unique 3.83, 5.13 A) &rst ixpk= 1562, nxpk= 25, iat= 698, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 858, 859, 860, &end # # 57 ILE HA 57 ILE QD1 4.50 (# 1564:25 Unique 4.71, 5.09 A) &rst ixpk= 1564, nxpk= 25, iat= 847, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 858, 859, 860, &end # # 17 MET HA 57 ILE QD1 4.50 (# 1565:25 Unique 2.24, 3.50 A) &rst ixpk= 1565, nxpk= 25, iat= 281, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 858, 859, 860, &end # # 47 ILE HA 57 ILE QD1 3.50 (# 1566:25 Unique 3.40, 4.56 A) &rst ixpk= 1566, nxpk= 25, iat= 700, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 858, 859, 860, &end # # 50 MET HG+ 57 ILE QD1 4.50 (# 1567:25 Unique 2.09, 3.06 A) &rst ixpk= 1567, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 751, 752, igr2= 858, 859, 860, &end # # 16 GLN HB- 57 ILE QD1 4.50 (# 1568:25 Unique 3.09, 5.25 A) &rst ixpk= 1568, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 266, 267, igr2= 858, 859, 860, &end # # 46 ALA MB 57 ILE QD1 2.80 (# 1569:25 Unique 2.10, 3.51 A) &rst ixpk= 1569, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 692, 693, 694, igr2= 858, 859, 860, &end # # 57 ILE HG1- 57 ILE QD1 2.80 (# 1570:25 Unique 2.34, 2.64 A) &rst ixpk= 1570, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 855, 856, igr2= 858, 859, 860, &end # # 86 LEU HB- 91 VAL MGX 5.50 (# 1571:25 Unique 3.13, 5.87 A) &rst ixpk= 1571, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1250,1251, igr2=1338,1339,1340,1342,1343,1344, &end # # 50 MET HB- 57 ILE QG2 3.50 (# 1572:25 Unique 3.20, 4.80 A) &rst ixpk= 1572, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 748, 749, igr2= 851, 852, 853, &end # # 50 MET HG+ 57 ILE QG2 4.50 (# 1573:25 Unique 2.48, 4.34 A) &rst ixpk= 1573, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 751, 752, igr2= 851, 852, 853, &end # # 56 ASP HB+ 57 ILE QG2 5.50 (# 1574:25 Unique 4.85, 6.50 A) &rst ixpk= 1574, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 837, 838, igr2= 851, 852, 853, &end # # 20 GLY HA+ 57 ILE QG2 3.50 (# 1575:25 Unique 2.56, 3.38 A) &rst ixpk= 1575, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 323, 324, igr2= 851, 852, 853, &end # # 47 ILE HA 57 ILE QG2 5.50 (# 1576:25 Unique 5.10, 6.14 A) &rst ixpk= 1576, nxpk= 25, iat= 700, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 851, 852, 853, &end # # 20 GLY HA- 57 ILE QG2 3.50 (# 1577:25 Unique 2.56, 3.38 A) &rst ixpk= 1577, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 323, 324, igr2= 851, 852, 853, &end # # 57 ILE HA 57 ILE QG2 2.80 (# 1578:25 Unique 2.26, 3.05 A) &rst ixpk= 1578, nxpk= 25, iat= 847, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 851, 852, 853, &end # # 60 GLN HE2- 57 ILE QG2 4.50 (# 1580:25 Unique 2.51, 4.28 A) &rst ixpk= 1580, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 894, 895, igr2= 851, 852, 853, &end # # 20 GLY HN 57 ILE QG2 3.50 (# 1581:25 Unique 2.70, 3.74 A) &rst ixpk= 1581, nxpk= 25, iat= 321, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 851, 852, 853, &end # # 60 GLN HE2+ 57 ILE QG2 5.50 (# 1582:25 Unique 2.51, 4.28 A) &rst ixpk= 1582, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 894, 895, igr2= 851, 852, 853, &end # # 57 ILE HN 57 ILE QG2 4.50 (# 1583:25 Unique 2.54, 3.99 A) &rst ixpk= 1583, nxpk= 25, iat= 845, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 851, 852, 853, &end # # 59 GLY HN 59 GLY HA+ 3.50 (# 1585:25 Unique 2.25, 2.58 A) &rst ixpk= 1585, nxpk= 25, iat= 875, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 877, 878, &end # # 59 GLY HN 59 GLY HA- 3.50 (# 1586:25 Unique 2.25, 2.58 A) &rst ixpk= 1586, nxpk= 25, iat= 875, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 877, 878, &end # # 60 GLN HN 59 GLY HA+ 4.50 (# 1587:25 Unique 2.89, 3.35 A) &rst ixpk= 1587, nxpk= 25, iat= 882, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 877, 878, &end # # 60 GLN HN 59 GLY HA- 4.50 (# 1588:25 Unique 2.89, 3.35 A) &rst ixpk= 1588, nxpk= 25, iat= 882, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 877, 878, &end # # 126 LEU HN 125 ASN HA 3.50 (# 1592:25 Unique 3.58, 3.59 A) &rst ixpk= 1592, nxpk= 25, iat=1902,1890, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 61 THR HN 60 GLN HB+ 3.50 (# 1593:25 Unique 1.94, 3.23 A) &rst ixpk= 1593, nxpk= 25, iat= 899, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 886, 887, &end # # 60 GLN HE2+ 60 GLN HB+ 5.50 (# 1594:25 Unique 1.92, 3.51 A) &rst ixpk= 1594, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 894, 895, igr2= 886, 887, &end # # 60 GLN HN 60 GLN HB+ 4.50 (# 1595:25 Unique 2.06, 3.05 A) &rst ixpk= 1595, nxpk= 25, iat= 882, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 886, 887, &end # # 60 GLN HN 60 GLN HB- 5.50 (# 1596:25 Unique 2.06, 3.05 A) &rst ixpk= 1596, nxpk= 25, iat= 882, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 886, 887, &end # # 60 GLN HA 60 GLN HG+ 3.50 (# 1598:25 Unique 2.33, 3.07 A) &rst ixpk= 1598, nxpk= 25, iat= 884, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 889, 890, &end # # 60 GLN HN 60 GLN HG+ 4.50 (# 1599:25 Unique 2.24, 3.33 A) &rst ixpk= 1599, nxpk= 25, iat= 882, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 889, 890, &end # # 61 THR HN 61 THR HA 3.50 (# 1600:25 Unique 2.17, 2.73 A) &rst ixpk= 1600, nxpk= 25, iat= 899, 901, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 37 LEU MDX 61 THR HA 3.50 (# 1601:25 Unique 2.20, 5.19 A) &rst ixpk= 1601, nxpk= 25, iat= -1, 901, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 556, 557, 558, 560, 561, 562, &end # # 55 ILE QD1 24 THR HB 3.50 (# 1602:25 Unique 3.41, 4.21 A) &rst ixpk= 1602, nxpk= 25, iat= -1, 384, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 827, 828, 829, &end # # 37 LEU MDY 61 THR HB 5.50 (# 1603:25 Unique 2.04, 4.36 A) &rst ixpk= 1603, nxpk= 25, iat= -1, 903, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 556, 557, 558, 560, 561, 562, &end # # 24 THR HN 24 THR HB 3.50 (# 1608:25 Unique 2.01, 2.05 A) &rst ixpk= 1608, nxpk= 25, iat= 380, 384, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 62 SER HN 61 THR MG2 4.50 (# 1609:25 Unique 2.50, 4.05 A) &rst ixpk= 1609, nxpk= 25, iat= 913, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 905, 906, 907, &end # # 115 VAL HN 114 THR MG2 4.50 (# 1610:25 Unique 3.75, 4.46 A) &rst ixpk= 1610, nxpk= 25, iat=1716, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1708,1709,1710, &end # # 61 THR HN 61 THR MG2 3.50 (# 1611:25 Unique 2.03, 3.81 A) &rst ixpk= 1611, nxpk= 25, iat= 899, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 905, 906, 907, &end # # 118 GLN HE2- 114 THR MG2 3.50 (# 1612:25 Unique 2.23, 3.81 A) &rst ixpk= 1612, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1775,1776, igr2=1708,1709,1710, &end # # 62 SER HB- 62 SER HA 3.50 (# 1616:25 Unique 2.27, 2.65 A) &rst ixpk= 1616, nxpk= 25, iat= -1, 915, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 917, 918, &end # # 63 ASP HN 62 SER HA 3.50 (# 1617:25 Unique 2.19, 2.96 A) &rst ixpk= 1617, nxpk= 25, iat= 924, 915, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 37 LEU MDX 62 SER HB- 5.50 (# 1618:25 Unique 2.20, 6.18 A) &rst ixpk= 1618, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 556, 557, 558, 560, 561, 562, igr2= 917, 918, &end # # 41 ARG HA 62 SER HB- 5.50 (# 1621:25 Unique 2.82, 5.00 A) &rst ixpk= 1621, nxpk= 25, iat= 605, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 917, 918, &end # # 62 SER HA 62 SER HB- 5.50 (# 1622:25 Unique 2.27, 2.65 A) &rst ixpk= 1622, nxpk= 25, iat= 915, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 917, 918, &end # # 62 SER HN 62 SER HB- 5.50 (# 1623:25 Unique 2.21, 3.51 A) &rst ixpk= 1623, nxpk= 25, iat= 913, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 917, 918, &end # # 0 AMB 25-2:1624 85 ASN HA 4.50 (# 1624:25 Single Ambig) &rst ixpk= 1624, nxpk= 25, iat= -1,1234, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1255,1256,1257,1259,1260,1261,1222,1223,1224,1226, 1227,1228,1222,1223,1224,1226,1227,1228, &end # # 86 LEU HB+ 85 ASN HA 5.50 (# 1625:25 Unique 4.45, 5.23 A) &rst ixpk= 1625, nxpk= 25, iat= -1,1234, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1250,1251, &end # # 85 ASN HN 85 ASN HA 3.50 (# 1627:25 Unique 2.30, 2.91 A) &rst ixpk= 1627, nxpk= 25, iat=1232,1234, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 LEU HN 85 ASN HB+ 4.50 (# 1628:25 Unique 4.01, 4.42 A) &rst ixpk= 1628, nxpk= 25, iat=1246, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1236,1237, &end # # 56 ASP HN 56 ASP HB- 3.50 (# 1629:25 Unique 2.15, 2.65 A) &rst ixpk= 1629, nxpk= 25, iat= 833, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 837, 838, &end # # 85 ASN HN 85 ASN HB+ 4.50 (# 1630:25 Unique 2.17, 2.67 A) &rst ixpk= 1630, nxpk= 25, iat=1232, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1236,1237, &end # # 85 ASN HN 85 ASN HB- 3.50 (# 1631:25 Unique 2.17, 2.67 A) &rst ixpk= 1631, nxpk= 25, iat=1232, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1236,1237, &end # # 66 GLU HN 64 PRO HB+ 3.50 (# 1636:25 Unique 2.61, 3.51 A) &rst ixpk= 1636, nxpk= 25, iat= 969, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 943, 944, &end # # 116 ARG HA 119 VAL HB 2.80 (# 1638:25 Unique 2.55, 2.72 A) &rst ixpk= 1638, nxpk= 25, iat=1734,1784, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 65 ILE QD1 65 ILE HA 4.50 (# 1639:25 Unique 4.29, 4.65 A) &rst ixpk= 1639, nxpk= 25, iat= -1, 952, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 963, 964, 965, &end # # 68 PHE HD 65 ILE HA 3.50 (# 1640:25 Unique 2.40, 4.54 A) &rst ixpk= 1640, nxpk= 25, iat= -1, 952, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1006,1014, &end # # 67 ASN HN 65 ILE HA 4.50 (# 1641:25 Unique 3.76, 3.90 A) &rst ixpk= 1641, nxpk= 25, iat= 984, 952, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 108 SER HN 108 SER HB- 3.50 (# 1642:25 Unique 2.45, 3.09 A) &rst ixpk= 1642, nxpk= 25, iat=1597, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1601,1602, &end # # 65 ILE HN 65 ILE HB 2.80 (# 1645:25 Unique 2.35, 2.47 A) &rst ixpk= 1645, nxpk= 25, iat= 950, 954, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 65 ILE HA 65 ILE HB 2.80 (# 1647:25 Unique 2.39, 2.45 A) &rst ixpk= 1647, nxpk= 25, iat= 952, 954, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 35 CYS HB- 65 ILE HB 4.50 (# 1648:25 Unique 4.16, 5.18 A) &rst ixpk= 1648, nxpk= 25, iat= -1, 954, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 533, 534, &end # # 65 ILE HG1- 65 ILE HB 2.80 (# 1649:25 Unique 2.36, 2.73 A) &rst ixpk= 1649, nxpk= 25, iat= -1, 954, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 960, 961, &end # # 65 ILE QD1 65 ILE HG1+ 3.50 (# 1650:25 Unique 2.34, 2.65 A) &rst ixpk= 1650, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 963, 964, 965, igr2= 960, 961, &end # # 65 ILE QD1 65 ILE HG1- 3.50 (# 1651:25 Unique 2.34, 2.65 A) &rst ixpk= 1651, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 963, 964, 965, igr2= 960, 961, &end # # 65 ILE HB 65 ILE HG1- 3.50 (# 1652:25 Unique 2.36, 2.73 A) &rst ixpk= 1652, nxpk= 25, iat= 954, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 960, 961, &end # # 65 ILE HB 65 ILE HG1+ 2.80 (# 1653:25 Unique 2.36, 2.73 A) &rst ixpk= 1653, nxpk= 25, iat= 954, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 960, 961, &end # # 65 ILE HA 65 ILE HG1+ 3.50 (# 1654:25 Unique 2.40, 2.76 A) &rst ixpk= 1654, nxpk= 25, iat= 952, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 960, 961, &end # # 65 ILE HA 65 ILE HG1- 3.50 (# 1655:25 Unique 2.40, 2.76 A) &rst ixpk= 1655, nxpk= 25, iat= 952, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 960, 961, &end # # 90 TRP HZ2 65 ILE HG1+ 5.50 (# 1656:25 Unique 2.41, 2.73 A) &rst ixpk= 1656, nxpk= 25, iat=1321, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 960, 961, &end # # 90 TRP HZ2 65 ILE HG1- 5.50 (# 1657:25 Unique 2.41, 2.73 A) &rst ixpk= 1657, nxpk= 25, iat=1321, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 960, 961, &end # # 90 TRP HE1 65 ILE HG1+ 4.50 (# 1658:25 Unique 3.61, 4.19 A) &rst ixpk= 1658, nxpk= 25, iat=1318, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 960, 961, &end # # 90 TRP HE1 65 ILE HG1- 4.50 (# 1659:25 Unique 3.61, 4.19 A) &rst ixpk= 1659, nxpk= 25, iat=1318, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 960, 961, &end # # 90 TRP HE1 65 ILE QD1 4.50 (# 1660:25 Unique 3.95, 5.03 A) &rst ixpk= 1660, nxpk= 25, iat=1318, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 963, 964, 965, &end # # 65 ILE HA 65 ILE QD1 4.50 (# 1661:25 Unique 4.29, 4.65 A) &rst ixpk= 1661, nxpk= 25, iat= 952, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 963, 964, 965, &end # # 87 PRO HD+ 65 ILE QD1 4.50 (# 1662:25 Unique 3.60, 4.99 A) &rst ixpk= 1662, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1266,1267, igr2= 963, 964, 965, &end # # 0 AMB 25-2:1663 65 ILE QD1 3.50 (# 1663:25 Single Ambig) &rst ixpk= 1663, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1266,1267,1312,1313, igr2= 963, 964, 965, &end # # 0 AMB 25-2:1664 65 ILE QD1 5.50 (# 1664:25 Single Ambig) &rst ixpk= 1664, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1312,1313,1002,1003, igr2= 963, 964, 965, &end # # 0 AMB 25-2:1665 65 ILE QD1 4.50 (# 1665:25 Single Ambig) &rst ixpk= 1665, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1269,1270, 533, 534, igr2= 963, 964, 965, &end # # 0 AMB 25-2:1666 65 ILE QD1 4.50 (# 1666:25 Single Ambig) &rst ixpk= 1666, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 122,1253, igr2= 963, 964, 965, &end # # 65 ILE HB 65 ILE QD1 3.50 (# 1667:25 Unique 2.46, 3.23 A) &rst ixpk= 1667, nxpk= 25, iat= 954, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 963, 964, 965, &end # # 0 AMB 25-2:1668 65 ILE QD1 2.80 (# 1668:25 Single Ambig) &rst ixpk= 1668, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.22, r4= 5.97, igr1=1255,1256,1257,1259,1260,1261, 960, 961,1222,1223, 1224,1226,1227,1228, igr2= 963, 964, 965, &end # # 7 VAL MGY 65 ILE QD1 3.50 (# 1669:25 Unique 2.19, 4.43 A) &rst ixpk= 1669, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 124, 125, 126, 128, 129, 130, igr2= 963, 964, 965, &end # # 66 GLU HB+ 65 ILE QG2 3.50 (# 1671:25 Unique 3.07, 5.16 A) &rst ixpk= 1671, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 973, 974, igr2= 956, 957, 958, &end # # 66 GLU HG+ 65 ILE QG2 3.50 (# 1672:25 Unique 2.36, 3.81 A) &rst ixpk= 1672, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 976, 977, igr2= 956, 957, 958, &end # # 66 GLU HA 65 ILE QG2 4.50 (# 1673:25 Unique 3.08, 4.37 A) &rst ixpk= 1673, nxpk= 25, iat= 971, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 956, 957, 958, &end # # 66 GLU HN 65 ILE QG2 3.50 (# 1675:25 Unique 2.44, 3.03 A) &rst ixpk= 1675, nxpk= 25, iat= 969, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 956, 957, 958, &end # # 65 ILE HN 65 ILE QG2 3.50 (# 1676:25 Unique 1.96, 3.02 A) &rst ixpk= 1676, nxpk= 25, iat= 950, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 956, 957, 958, &end # # 68 PHE HN 66 GLU HA 4.50 (# 1677:25 Unique 3.69, 3.79 A) &rst ixpk= 1677, nxpk= 25, iat= 998, 971, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 67 ASN HN 66 GLU HA 3.50 (# 1678:25 Unique 3.33, 3.46 A) &rst ixpk= 1678, nxpk= 25, iat= 984, 971, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 65 ILE QG2 66 GLU HA 3.50 (# 1679:25 Unique 3.08, 4.37 A) &rst ixpk= 1679, nxpk= 25, iat= -1, 971, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 956, 957, 958, &end # # 67 ASN HN 66 GLU HB+ 4.50 (# 1680:25 Unique 3.19, 3.71 A) &rst ixpk= 1680, nxpk= 25, iat= 984, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 973, 974, &end # # 66 GLU HN 66 GLU HG+ 3.50 (# 1681:25 Unique 1.99, 2.99 A) &rst ixpk= 1681, nxpk= 25, iat= 969, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 976, 977, &end # # 66 GLU HA 66 GLU HG+ 3.50 (# 1682:25 Unique 2.36, 2.79 A) &rst ixpk= 1682, nxpk= 25, iat= 971, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 976, 977, &end # # 66 GLU HA 66 GLU HG+ 3.50 (# 1683:25 Unique 2.36, 2.79 A) &rst ixpk= 1683, nxpk= 25, iat= 971, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 976, 977, &end # # 65 ILE QG2 66 GLU HG+ 3.50 (# 1684:25 Unique 2.36, 3.81 A) &rst ixpk= 1684, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 956, 957, 958, igr2= 976, 977, &end # # 67 ASN HN 67 ASN HA 2.80 (# 1685:25 Unique 2.93, 2.95 A) &rst ixpk= 1685, nxpk= 25, iat= 984, 986, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 68 PHE HN 67 ASN HA 3.50 (# 1686:25 Unique 3.30, 3.42 A) &rst ixpk= 1686, nxpk= 25, iat= 998, 986, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 67 ASN HN 67 ASN HB+ 2.80 (# 1687:25 Unique 2.29, 3.04 A) &rst ixpk= 1687, nxpk= 25, iat= 984, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 988, 989, &end # # 68 PHE HD 67 ASN HB+ 4.50 (# 1688:25 Unique 2.57, 6.22 A) &rst ixpk= 1688, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1006,1014, igr2= 988, 989, &end # # 67 ASN HD2- 67 ASN HB+ 3.50 (# 1689:25 Unique 2.31, 3.45 A) &rst ixpk= 1689, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 993, 994, igr2= 988, 989, &end # # 67 ASN HA 67 ASN HB+ 2.80 (# 1690:25 Unique 2.18, 2.50 A) &rst ixpk= 1690, nxpk= 25, iat= 986, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 988, 989, &end # # 69 ASN HN 68 PHE HB+ 3.50 (# 1691:25 Unique 2.19, 3.02 A) &rst ixpk= 1691, nxpk= 25, iat=1018, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1002,1003, &end # # 69 ASN HN 68 PHE HB- 4.50 (# 1692:25 Unique 2.19, 3.02 A) &rst ixpk= 1692, nxpk= 25, iat=1018, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1002,1003, &end # # 69 ASN HN 68 PHE HB- 5.50 (# 1693:25 Unique 2.19, 3.02 A) &rst ixpk= 1693, nxpk= 25, iat=1018, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1002,1003, &end # # 68 PHE HN 68 PHE HB+ 4.50 (# 1694:25 Unique 2.31, 2.98 A) &rst ixpk= 1694, nxpk= 25, iat= 998, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1002,1003, &end # # 68 PHE HN 68 PHE HB- 3.50 (# 1695:25 Unique 2.31, 2.98 A) &rst ixpk= 1695, nxpk= 25, iat= 998, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1002,1003, &end # # 0 AMB 25-2:1696 0 AMB 25-1:1696 2.80 (# 1696:25 Double Ambig) &rst ixpk= 1696, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1321,1006,1014, igr2=1002,1003,1002,1003, &end # # 0 AMB 25-2:1697 68 PHE HB- 2.80 (# 1697:25 Single Ambig) &rst ixpk= 1697, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1321,1006,1014, igr2=1002,1003, &end # # 0 AMB 25-2:1698 0 AMB 25-1:1698 5.50 (# 1698:25 Double Ambig) &rst ixpk= 1698, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1074,1083,1316, igr2=1002,1003,1002,1003, &end # # 90 TRP HH2 68 PHE HB+ 3.50 (# 1699:25 Unique 2.82, 3.54 A) &rst ixpk= 1699, nxpk= 25, iat=1323, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1002,1003, &end # # 90 TRP HH2 68 PHE HB- 4.50 (# 1700:25 Unique 2.82, 3.54 A) &rst ixpk= 1700, nxpk= 25, iat=1323, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1002,1003, &end # # 68 PHE HA 68 PHE HB+ 3.50 (# 1701:25 Unique 2.51, 2.81 A) &rst ixpk= 1701, nxpk= 25, iat=1000, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1002,1003, &end # # 5 MET ME 68 PHE HB+ 4.50 (# 1702:25 Unique 2.35, 4.36 A) &rst ixpk= 1702, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 92, 93, 94, igr2=1002,1003, &end # # 5 MET ME 68 PHE HB- 4.50 (# 1703:25 Unique 2.35, 4.36 A) &rst ixpk= 1703, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 92, 93, 94, igr2=1002,1003, &end # # 70 ALA MB 69 ASN HA 4.50 (# 1704:25 Unique 4.32, 5.01 A) &rst ixpk= 1704, nxpk= 25, iat= -1,1020, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1036,1037,1038, &end # # 71 ASP HN 69 ASN HA 3.50 (# 1707:25 Unique 3.36, 3.48 A) &rst ixpk= 1707, nxpk= 25, iat=1042,1020, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:1708 69 ASN HA 4.50 (# 1708:25 Single Ambig) &rst ixpk= 1708, nxpk= 25, iat= -1,1020, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1054,1066, &end # # 69 ASN HN 69 ASN HA 3.50 (# 1709:25 Unique 2.94, 2.97 A) &rst ixpk= 1709, nxpk= 25, iat=1018,1020, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 69 ASN HN 69 ASN HB+ 3.50 (# 1710:25 Unique 2.45, 3.36 A) &rst ixpk= 1710, nxpk= 25, iat=1018, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1022,1023, &end # # 69 ASN HN 69 ASN HB- 3.50 (# 1711:25 Unique 2.45, 3.36 A) &rst ixpk= 1711, nxpk= 25, iat=1018, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1022,1023, &end # # 70 ALA HN 69 ASN HB- 4.50 (# 1712:25 Unique 4.15, 4.47 A) &rst ixpk= 1712, nxpk= 25, iat=1032, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1022,1023, &end # # 70 ALA HN 69 ASN HB+ 4.50 (# 1713:25 Unique 4.15, 4.47 A) &rst ixpk= 1713, nxpk= 25, iat=1032, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1022,1023, &end # # 72 ASP HN 69 ASN HB+ 4.50 (# 1714:25 Unique 3.32, 4.29 A) &rst ixpk= 1714, nxpk= 25, iat=1054, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1022,1023, &end # # 69 ASN HD2+ 69 ASN HB+ 3.50 (# 1715:25 Unique 2.13, 3.43 A) &rst ixpk= 1715, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1027,1028, igr2=1022,1023, &end # # 0 AMB 25-2:1716 0 AMB 25-1:1716 4.50 (# 1716:25 Double Ambig) &rst ixpk= 1716, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1042,1006,1014, igr2=1022,1023,1022,1023, &end # # 69 ASN HD2+ 69 ASN HB- 3.50 (# 1717:25 Unique 2.13, 3.43 A) &rst ixpk= 1717, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1027,1028, igr2=1022,1023, &end # # 0 AMB 25-2:1718 69 ASN HB- 5.50 (# 1718:25 Single Ambig) &rst ixpk= 1718, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1042,1006,1014, igr2=1022,1023, &end # # 69 ASN HD2- 73 TYR HB- 5.50 (# 1719:25 Unique 6.32, 7.51 A) &rst ixpk= 1719, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1027,1028, igr2=1070,1071, &end # # 69 ASN HA 69 ASN HB+ 3.50 (# 1720:25 Unique 2.30, 2.56 A) &rst ixpk= 1720, nxpk= 25, iat=1020, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1022,1023, &end # # 73 TYR HB- 70 ALA HA 4.50 (# 1721:25 Unique 3.32, 4.19 A) &rst ixpk= 1721, nxpk= 25, iat= -1,1034, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1070,1071, &end # # 73 TYR HB+ 70 ALA HA 4.50 (# 1722:25 Unique 3.32, 4.19 A) &rst ixpk= 1722, nxpk= 25, iat= -1,1034, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1070,1071, &end # # 0 AMB 25-2:1723 70 ALA HA 4.50 (# 1723:25 Single Ambig) &rst ixpk= 1723, nxpk= 25, iat= -1,1034, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1310,1068, &end # # 69 ASN HA 70 ALA HA 4.50 (# 1724:25 Unique 4.50, 4.52 A) &rst ixpk= 1724, nxpk= 25, iat=1020,1034, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 90 TRP HZ3 70 ALA HA 5.50 (# 1725:25 Unique 4.74, 4.91 A) &rst ixpk= 1725, nxpk= 25, iat=1325,1034, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 90 TRP HH2 70 ALA HA 5.50 (# 1726:25 Unique 4.53, 4.68 A) &rst ixpk= 1726, nxpk= 25, iat=1323,1034, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 73 TYR HD 70 ALA HA 3.50 (# 1727:25 Unique 2.19, 3.89 A) &rst ixpk= 1727, nxpk= 25, iat= -1,1034, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1074,1083, &end # # 0 AMB 25-2:1728 70 ALA HA 3.50 (# 1728:25 Single Ambig) &rst ixpk= 1728, nxpk= 25, iat= -1,1034, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1042,1321, &end # # 73 TYR HN 70 ALA HA 3.50 (# 1729:25 Unique 3.51, 3.55 A) &rst ixpk= 1729, nxpk= 25, iat=1066,1034, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 70 ALA HN 70 ALA HA 3.50 (# 1730:25 Unique 2.74, 2.76 A) &rst ixpk= 1730, nxpk= 25, iat=1032,1034, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 90 TRP HE3 70 ALA MB 5.50 (# 1731:25 Unique 3.04, 3.67 A) &rst ixpk= 1731, nxpk= 25, iat=1327, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1036,1037,1038, &end # # 0 AMB 25-2:1732 70 ALA MB 3.50 (# 1732:25 Single Ambig) &rst ixpk= 1732, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1042,1321, igr2=1036,1037,1038, &end # # 93 GLN HE2+ 70 ALA MB 3.50 (# 1733:25 Unique 2.89, 4.14 A) &rst ixpk= 1733, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1374,1375, igr2=1036,1037,1038, &end # # 0 AMB 25-2:1734 70 ALA MB 4.50 (# 1734:25 Single Ambig) &rst ixpk= 1734, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1316,1074,1083,1332, igr2=1036,1037,1038, &end # # 93 GLN HE2- 70 ALA MB 4.50 (# 1735:25 Unique 2.89, 4.14 A) &rst ixpk= 1735, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1374,1375, igr2=1036,1037,1038, &end # # 69 ASN HA 70 ALA MB 4.50 (# 1736:25 Unique 4.32, 5.01 A) &rst ixpk= 1736, nxpk= 25, iat=1020, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1036,1037,1038, &end # # 89 GLU HA 70 ALA MB 5.50 (# 1737:25 Unique 4.02, 5.12 A) &rst ixpk= 1737, nxpk= 25, iat=1295, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1036,1037,1038, &end # # 90 TRP HB+ 70 ALA MB 5.50 (# 1738:25 Unique 3.95, 4.62 A) &rst ixpk= 1738, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1312,1313, igr2=1036,1037,1038, &end # # 90 TRP HB- 70 ALA MB 5.50 (# 1739:25 Unique 3.95, 4.62 A) &rst ixpk= 1739, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1312,1313, igr2=1036,1037,1038, &end # # 0 AMB 25-2:1740 70 ALA MB 4.50 (# 1740:25 Single Ambig) &rst ixpk= 1740, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1369,1370,1046,1047, igr2=1036,1037,1038, &end # # 0 AMB 25-2:1741 70 ALA MB 5.50 (# 1741:25 Single Ambig) &rst ixpk= 1741, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1=1119,1046,1047, igr2=1036,1037,1038, &end # # 89 GLU HB- 70 ALA MB 3.50 (# 1742:25 Unique 2.06, 3.53 A) &rst ixpk= 1742, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1297,1298, igr2=1036,1037,1038, &end # # 76 VAL MGX 70 ALA MB 5.50 (# 1743:25 Unique 2.31, 4.66 A) &rst ixpk= 1743, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1121,1122,1123,1125,1126,1127, igr2=1036,1037,1038, &end # # 76 VAL MGY 70 ALA MB 5.50 (# 1744:25 Unique 2.31, 4.66 A) &rst ixpk= 1744, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1121,1122,1123,1125,1126,1127, igr2=1036,1037,1038, &end # # 70 ALA MB 71 ASP HA 4.50 (# 1747:25 Unique 4.24, 4.88 A) &rst ixpk= 1747, nxpk= 25, iat= -1,1044, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1036,1037,1038, &end # # 72 ASP HN 71 ASP HB+ 4.50 (# 1748:25 Unique 2.88, 3.63 A) &rst ixpk= 1748, nxpk= 25, iat=1054, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1046,1047, &end # # 72 ASP HN 71 ASP HB- 4.50 (# 1749:25 Unique 2.88, 3.63 A) &rst ixpk= 1749, nxpk= 25, iat=1054, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1046,1047, &end # # 69 ASN HD2- 71 ASP HB+ 5.50 (# 1750:25 Unique 2.24, 5.21 A) &rst ixpk= 1750, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1027,1028, igr2=1046,1047, &end # # 93 GLN HE2- 71 ASP HB+ 5.50 (# 1751:25 Unique 3.87, 4.92 A) &rst ixpk= 1751, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1374,1375, igr2=1046,1047, &end # # 69 ASN HD2- 71 ASP HB- 5.50 (# 1752:25 Unique 2.24, 5.21 A) &rst ixpk= 1752, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1027,1028, igr2=1046,1047, &end # # 0 AMB 25-2:1753 72 ASP HB- 3.50 (# 1753:25 Single Ambig) &rst ixpk= 1753, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1054,1066, igr2=1058,1059, &end # # 69 ASN HD2- 72 ASP HB- 3.50 (# 1754:25 Unique 1.97, 2.80 A) &rst ixpk= 1754, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1027,1028, igr2=1058,1059, &end # # 69 ASN HD2- 72 ASP HB+ 3.50 (# 1755:25 Unique 1.97, 2.80 A) &rst ixpk= 1755, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1027,1028, igr2=1058,1059, &end # # 91 VAL MGX 90 TRP HA 5.50 (# 1756:25 Unique 4.81, 6.02 A) &rst ixpk= 1756, nxpk= 25, iat= -1,1310, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1338,1339,1340,1342,1343,1344, &end # # 76 VAL MGY 90 TRP HA 3.50 (# 1757:25 Unique 2.29, 4.18 A) &rst ixpk= 1757, nxpk= 25, iat= -1,1310, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1121,1122,1123,1125,1126,1127, &end # # 76 VAL MGX 90 TRP HA 3.50 (# 1758:25 Unique 2.29, 4.18 A) &rst ixpk= 1758, nxpk= 25, iat= -1,1310, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1121,1122,1123,1125,1126,1127, &end # # 0 AMB 25-2:1759 73 TYR HA 3.50 (# 1759:25 Single Ambig) &rst ixpk= 1759, nxpk= 25, iat= -1,1068, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 53, 54, 50, 51, &end # # 73 TYR HB- 73 TYR HA 2.80 (# 1760:25 Unique 2.42, 2.74 A) &rst ixpk= 1760, nxpk= 25, iat= -1,1068, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1070,1071, &end # # 73 TYR HB+ 73 TYR HA 2.80 (# 1761:25 Unique 2.42, 2.74 A) &rst ixpk= 1761, nxpk= 25, iat= -1,1068, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1070,1071, &end # # 90 TRP HB- 90 TRP HA 3.50 (# 1762:25 Unique 2.37, 2.75 A) &rst ixpk= 1762, nxpk= 25, iat= -1,1310, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1312,1313, &end # # 93 GLN HE2- 90 TRP HA 3.50 (# 1763:25 Unique 3.12, 3.92 A) &rst ixpk= 1763, nxpk= 25, iat= -1,1310, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1374,1375, &end # # 93 GLN HE2+ 90 TRP HA 4.50 (# 1765:25 Unique 3.12, 3.92 A) &rst ixpk= 1765, nxpk= 25, iat= -1,1310, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1374,1375, &end # # 73 TYR HN 73 TYR HA 2.80 (# 1766:25 Unique 2.89, 2.91 A) &rst ixpk= 1766, nxpk= 25, iat=1066,1068, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 3 LYS HN 73 TYR HA 5.50 (# 1767:25 Unique 3.41, 3.69 A) &rst ixpk= 1767, nxpk= 25, iat= 43,1068, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 74 ASP HN 73 TYR HB+ 4.50 (# 1768:25 Unique 2.10, 2.88 A) &rst ixpk= 1768, nxpk= 25, iat=1087, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1070,1071, &end # # 74 ASP HN 73 TYR HB- 4.50 (# 1769:25 Unique 2.10, 2.88 A) &rst ixpk= 1769, nxpk= 25, iat=1087, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1070,1071, &end # # 73 TYR HN 73 TYR HB+ 3.50 (# 1770:25 Unique 2.52, 3.12 A) &rst ixpk= 1770, nxpk= 25, iat=1066, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1070,1071, &end # # 73 TYR HN 73 TYR HB- 2.80 (# 1771:25 Unique 2.52, 3.12 A) &rst ixpk= 1771, nxpk= 25, iat=1066, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1070,1071, &end # # 73 TYR HA 73 TYR HB+ 3.50 (# 1772:25 Unique 2.42, 2.74 A) &rst ixpk= 1772, nxpk= 25, iat=1068, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1070,1071, &end # # 73 TYR HA 73 TYR HB- 3.50 (# 1773:25 Unique 2.42, 2.74 A) &rst ixpk= 1773, nxpk= 25, iat=1068, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1070,1071, &end # # 93 GLN HB- 73 TYR HB- 5.50 (# 1774:25 Unique 5.16, 6.46 A) &rst ixpk= 1774, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1366,1367, igr2=1070,1071, &end # # 70 ALA HA 73 TYR HB- 5.50 (# 1775:25 Unique 3.32, 4.19 A) &rst ixpk= 1775, nxpk= 25, iat=1034, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1070,1071, &end # # 76 VAL MGX 73 TYR HB- 4.50 (# 1776:25 Unique 3.00, 5.97 A) &rst ixpk= 1776, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1121,1122,1123,1125,1126,1127, igr2=1070,1071, &end # # 76 VAL MGX 73 TYR HB+ 3.50 (# 1777:25 Unique 3.00, 5.97 A) &rst ixpk= 1777, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1121,1122,1123,1125,1126,1127, igr2=1070,1071, &end # # 0 AMB 25-2:1778 74 ASP HA 5.50 (# 1778:25 Single Ambig) &rst ixpk= 1778, nxpk= 25, iat= -1,1089, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 50, 51, 53, 54,1404,1405, &end # # 74 ASP HN 74 ASP HA 3.50 (# 1779:25 Unique 2.95, 2.98 A) &rst ixpk= 1779, nxpk= 25, iat=1087,1089, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 3 LYS HN 74 ASP HB+ 3.50 (# 1780:25 Unique 2.45, 3.46 A) &rst ixpk= 1780, nxpk= 25, iat= 43, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1091,1092, &end # # 3 LYS HN 74 ASP HB- 3.50 (# 1781:25 Unique 2.45, 3.46 A) &rst ixpk= 1781, nxpk= 25, iat= 43, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1091,1092, &end # # 74 ASP HN 74 ASP HB+ 3.50 (# 1782:25 Unique 2.34, 3.02 A) &rst ixpk= 1782, nxpk= 25, iat=1087, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1091,1092, &end # # 74 ASP HN 74 ASP HB- 3.50 (# 1783:25 Unique 2.34, 3.02 A) &rst ixpk= 1783, nxpk= 25, iat=1087, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1091,1092, &end # # 75 VAL HN 74 ASP HB+ 3.50 (# 1784:25 Unique 2.87, 3.52 A) &rst ixpk= 1784, nxpk= 25, iat=1099, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1091,1092, &end # # 75 VAL HN 74 ASP HB- 3.50 (# 1785:25 Unique 2.87, 3.52 A) &rst ixpk= 1785, nxpk= 25, iat=1099, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1091,1092, &end # # 74 ASP HA 74 ASP HB- 3.50 (# 1786:25 Unique 2.45, 2.79 A) &rst ixpk= 1786, nxpk= 25, iat=1089, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1091,1092, &end # # 2 LYS HA 74 ASP HB+ 5.50 (# 1787:25 Unique 2.87, 3.73 A) &rst ixpk= 1787, nxpk= 25, iat= 23, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1091,1092, &end # # 2 LYS HA 74 ASP HB- 4.50 (# 1788:25 Unique 2.87, 3.73 A) &rst ixpk= 1788, nxpk= 25, iat= 23, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1091,1092, &end # # 2 LYS HB+ 74 ASP HB+ 4.50 (# 1789:25 Unique 2.24, 3.65 A) &rst ixpk= 1789, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 25, 26, igr2=1091,1092, &end # # 2 LYS HB+ 74 ASP HB- 3.50 (# 1790:25 Unique 2.24, 3.65 A) &rst ixpk= 1790, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 25, 26, igr2=1091,1092, &end # # 0 AMB 25-2:1791 0 AMB 25-1:1791 3.50 (# 1791:25 Double Ambig) &rst ixpk= 1791, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.00, r4= 7.75, igr1= 50, 51, 31, 32,1404,1405, 53, 54, igr2=1091,1092,1091,1092,1091,1092,1091,1092, &end # # 2 LYS HB- 74 ASP HB- 2.80 (# 1792:25 Unique 2.24, 3.65 A) &rst ixpk= 1792, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 25, 26, igr2=1091,1092, &end # # 75 VAL MGX 74 ASP HB+ 5.50 (# 1793:25 Unique 2.50, 5.13 A) &rst ixpk= 1793, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1105,1106,1107,1109,1110,1111, igr2=1091,1092, &end # # 75 VAL MGX 74 ASP HB- 5.50 (# 1794:25 Unique 2.50, 5.13 A) &rst ixpk= 1794, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1105,1106,1107,1109,1110,1111, igr2=1091,1092, &end # # 4 VAL MGX 75 VAL HA 4.50 (# 1795:25 Unique 4.70, 6.04 A) &rst ixpk= 1795, nxpk= 25, iat= -1,1101, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 71, 72, 73, 75, 76, 77, &end # # 0 AMB 25-2:1796 75 VAL HA 4.50 (# 1796:25 Single Ambig) &rst ixpk= 1796, nxpk= 25, iat= -1,1101, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1911,1912,1913,1915,1916,1917, 85, 86,1909, &end # # 0 AMB 25-2:1797 75 VAL HA 5.50 (# 1797:25 Single Ambig) &rst ixpk= 1797, nxpk= 25, iat= -1,1101, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1121,1122,1123,1125,1126,1127,1404,1405, &end # # 0 AMB 25-2:1798 75 VAL HA 4.50 (# 1798:25 Single Ambig) &rst ixpk= 1798, nxpk= 25, iat= -1,1101, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1404,1405,1911,1912,1913,1915,1916,1917, &end # # 75 VAL HB 75 VAL HA 2.80 (# 1799:25 Unique 2.91, 2.92 A) &rst ixpk= 1799, nxpk= 25, iat=1103,1101, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 95 ILE HN 75 VAL HA 3.50 (# 1801:25 Unique 2.35, 2.40 A) &rst ixpk= 1801, nxpk= 25, iat=1394,1101, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 4 VAL MGX 75 VAL MGX 4.50 (# 1802:25 Unique 2.02, 4.95 A) &rst ixpk= 1802, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1= 71, 72, 73, 75, 76, 77, igr2=1105,1106,1107,1109,1110,1111, &end # # 95 ILE HG1+ 75 VAL MGX 4.50 (# 1803:25 Unique 2.60, 4.63 A) &rst ixpk= 1803, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1404,1405, igr2=1105,1106,1107,1109,1110,1111, &end # # 74 ASP HB- 75 VAL MGX 5.50 (# 1804:25 Unique 2.50, 5.13 A) &rst ixpk= 1804, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1091,1092, igr2=1105,1106,1107,1109,1110,1111, &end # # 74 ASP HB+ 75 VAL MGX 5.50 (# 1805:25 Unique 2.50, 5.13 A) &rst ixpk= 1805, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1091,1092, igr2=1105,1106,1107,1109,1110,1111, &end # # 75 VAL HA 75 VAL MGX 3.50 (# 1806:25 Unique 2.32, 3.13 A) &rst ixpk= 1806, nxpk= 25, iat=1101, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1105,1106,1107,1109,1110,1111, &end # # 0 AMB 25-2:1807 75 VAL MGX 4.50 (# 1807:25 Single Ambig) &rst ixpk= 1807, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 67,1089, igr2=1105,1106,1107,1109,1110,1111, &end # # 75 VAL HN 75 VAL MGX 4.50 (# 1808:25 Unique 3.15, 4.29 A) &rst ixpk= 1808, nxpk= 25, iat=1099, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1105,1106,1107,1109,1110,1111, &end # # 76 VAL HN 75 VAL MGX 4.50 (# 1809:25 Unique 2.18, 4.00 A) &rst ixpk= 1809, nxpk= 25, iat=1115, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1105,1106,1107,1109,1110,1111, &end # # 76 VAL HN 75 VAL MGY 3.50 (# 1810:25 Unique 2.18, 4.00 A) &rst ixpk= 1810, nxpk= 25, iat=1115, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1105,1106,1107,1109,1110,1111, &end # # 93 GLN HA 75 VAL MGY 5.50 (# 1811:25 Unique 5.18, 6.98 A) &rst ixpk= 1811, nxpk= 25, iat=1364, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1105,1106,1107,1109,1110,1111, &end # # 5 MET HN 76 VAL HA 3.50 (# 1812:25 Unique 2.48, 2.73 A) &rst ixpk= 1812, nxpk= 25, iat= 81,1117, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 76 VAL HB 76 VAL HA 3.50 (# 1813:25 Unique 2.42, 2.96 A) &rst ixpk= 1813, nxpk= 25, iat=1119,1117, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 5 MET HB+ 76 VAL HA 3.50 (# 1814:25 Unique 2.41, 3.48 A) &rst ixpk= 1814, nxpk= 25, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 85, 86, &end # # 77 ILE HB 76 VAL HA 4.50 (# 1815:25 Unique 4.40, 4.49 A) &rst ixpk= 1815, nxpk= 25, iat=1135,1117, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 76 VAL MGX 76 VAL HA 3.50 (# 1816:25 Unique 2.45, 3.26 A) &rst ixpk= 1816, nxpk= 25, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1121,1122,1123,1125,1126,1127, &end # # 0 AMB 25-2:1817 76 VAL HA 3.50 (# 1817:25 Single Ambig) &rst ixpk= 1817, nxpk= 25, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 85, 86,1121,1122,1123,1125,1126,1127, &end # # 0 AMB 25-2:1818 76 VAL HA 5.50 (# 1818:25 Single Ambig) &rst ixpk= 1818, nxpk= 25, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1141,1142, 124, 125, 126, 128, 129, 130, &end # # 0 AMB 25-2:1819 76 VAL HA 4.50 (# 1819:25 Single Ambig) &rst ixpk= 1819, nxpk= 25, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1= 124, 125, 126, 128, 129, 130,1144,1145,1146, &end # # 4 VAL MGX 76 VAL HA 3.50 (# 1820:25 Unique 3.82, 5.73 A) &rst ixpk= 1820, nxpk= 25, iat= -1,1117, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 71, 72, 73, 75, 76, 77, &end # # 96 PHE HD 76 VAL HB 4.50 (# 1821:25 Unique 2.29, 4.54 A) &rst ixpk= 1821, nxpk= 25, iat= -1,1119, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1421,1429, &end # # 76 VAL HN 76 VAL HB 4.50 (# 1822:25 Unique 2.42, 2.72 A) &rst ixpk= 1822, nxpk= 25, iat=1115,1119, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 7 VAL MGY 76 VAL MGY 4.50 (# 1823:25 Unique 2.59, 6.26 A) &rst ixpk= 1823, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1= 124, 125, 126, 128, 129, 130, igr2=1121,1122,1123,1125,1126,1127, &end # # 5 MET HB+ 76 VAL MGY 4.50 (# 1824:25 Unique 2.14, 4.91 A) &rst ixpk= 1824, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 85, 86, igr2=1121,1122,1123,1125,1126,1127, &end # # 90 TRP HB- 76 VAL MGY 4.50 (# 1825:25 Unique 2.56, 4.97 A) &rst ixpk= 1825, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1312,1313, igr2=1121,1122,1123,1125,1126,1127, &end # # 90 TRP HB+ 76 VAL MGY 3.50 (# 1826:25 Unique 2.56, 4.97 A) &rst ixpk= 1826, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1312,1313, igr2=1121,1122,1123,1125,1126,1127, &end # # 90 TRP HA 76 VAL MGY 3.50 (# 1827:25 Unique 2.29, 4.18 A) &rst ixpk= 1827, nxpk= 25, iat=1310, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1121,1122,1123,1125,1126,1127, &end # # 76 VAL HA 76 VAL MGY 3.50 (# 1828:25 Unique 2.45, 3.26 A) &rst ixpk= 1828, nxpk= 25, iat=1117, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1121,1122,1123,1125,1126,1127, &end # # 96 PHE HD 76 VAL MGY 3.50 (# 1829:25 Unique 2.12, 5.66 A) &rst ixpk= 1829, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1421,1429, igr2=1121,1122,1123,1125,1126,1127, &end # # 77 ILE HN 76 VAL MGY 3.50 (# 1830:25 Unique 3.01, 4.33 A) &rst ixpk= 1830, nxpk= 25, iat=1131, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1121,1122,1123,1125,1126,1127, &end # # 97 GLU HN 77 ILE HA 3.50 (# 1831:25 Unique 2.85, 3.03 A) &rst ixpk= 1831, nxpk= 25, iat=1433,1133, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 77 ILE HB 77 ILE HA 3.50 (# 1832:25 Unique 3.03, 3.05 A) &rst ixpk= 1832, nxpk= 25, iat=1135,1133, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 77 ILE QD1 77 ILE HA 2.80 (# 1833:25 Unique 2.25, 2.95 A) &rst ixpk= 1833, nxpk= 25, iat= -1,1133, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1144,1145,1146, &end # # 77 ILE QG2 77 ILE HB 2.80 (# 1834:25 Unique 2.40, 2.65 A) &rst ixpk= 1834, nxpk= 25, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1137,1138,1139, &end # # 0 AMB 25-2:1835 77 ILE HB 3.50 (# 1835:25 Single Ambig) &rst ixpk= 1835, nxpk= 25, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1144,1145,1146, 124, 125, 126, 128, 129, 130, &end # # 77 ILE HG1+ 77 ILE HB 3.50 (# 1836:25 Unique 2.38, 2.45 A) &rst ixpk= 1836, nxpk= 25, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1141,1142, &end # # 0 AMB 25-2:1837 77 ILE HB 5.50 (# 1837:25 Single Ambig) &rst ixpk= 1837, nxpk= 25, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1170,1171,1172,1174,1175,1176,1105,1106,1107,1109, 1110,1111, &end # # 77 ILE HG1- 77 ILE HB 2.80 (# 1838:25 Unique 2.38, 2.45 A) &rst ixpk= 1838, nxpk= 25, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1141,1142, &end # # 0 AMB 25-2:1839 77 ILE HB 4.50 (# 1839:25 Single Ambig) &rst ixpk= 1839, nxpk= 25, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1911,1912,1913,1915,1916,1917, 85, 86, &end # # 6 PHE HB- 77 ILE HB 5.50 (# 1840:25 Unique 3.85, 4.71 A) &rst ixpk= 1840, nxpk= 25, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 102, 103, &end # # 77 ILE HA 77 ILE HB 3.50 (# 1841:25 Unique 3.03, 3.05 A) &rst ixpk= 1841, nxpk= 25, iat=1133,1135, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 76 VAL HA 77 ILE HB 5.50 (# 1842:25 Unique 4.40, 4.49 A) &rst ixpk= 1842, nxpk= 25, iat=1117,1135, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 6 PHE HA 77 ILE HB 3.50 (# 1843:25 Unique 2.42, 2.76 A) &rst ixpk= 1843, nxpk= 25, iat= 100,1135, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 6 PHE HD 77 ILE HB 2.80 (# 1844:25 Unique 2.10, 3.91 A) &rst ixpk= 1844, nxpk= 25, iat= -1,1135, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 106, 114, &end # # 77 ILE HN 77 ILE HB 3.50 (# 1845:25 Unique 2.53, 2.58 A) &rst ixpk= 1845, nxpk= 25, iat=1131,1135, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 99 TRP HH2 77 ILE HG1+ 4.50 (# 1846:25 Unique 2.77, 3.68 A) &rst ixpk= 1846, nxpk= 25, iat=1475, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1141,1142, &end # # 86 LEU HA 86 LEU MDX 3.50 (# 1847:25 Unique 2.16, 3.84 A) &rst ixpk= 1847, nxpk= 25, iat=1248, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1255,1256,1257,1259,1260,1261, &end # # 0 AMB 25-2:1848 86 LEU MDX 3.50 (# 1848:25 Single Ambig) &rst ixpk= 1848, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1312,1313,1266,1267, igr2=1255,1256,1257,1259,1260,1261, &end # # 77 ILE HB 77 ILE HG1- 3.50 (# 1849:25 Unique 2.38, 2.45 A) &rst ixpk= 1849, nxpk= 25, iat=1135, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1141,1142, &end # # 77 ILE HB 77 ILE HG1+ 4.50 (# 1850:25 Unique 2.38, 2.45 A) &rst ixpk= 1850, nxpk= 25, iat=1135, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1141,1142, &end # # 0 AMB 25-2:1851 86 LEU MDX 3.50 (# 1851:25 Single Ambig) &rst ixpk= 1851, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1250,1251,1121,1122,1123,1125,1126,1127, igr2=1255,1256,1257,1259,1260,1261, &end # # 76 VAL MGY 86 LEU MDX 4.50 (# 1852:25 Unique 2.87, 6.55 A) &rst ixpk= 1852, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1=1121,1122,1123,1125,1126,1127, igr2=1255,1256,1257,1259,1260,1261, &end # # 126 LEU MDX 77 ILE HG1+ 4.50 (# 1853:25 Unique 2.11, 3.96 A) &rst ixpk= 1853, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1911,1912,1913,1915,1916,1917, igr2=1141,1142, &end # # 77 ILE QD1 77 ILE HG1+ 2.80 (# 1854:25 Unique 2.34, 2.67 A) &rst ixpk= 1854, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1144,1145,1146, igr2=1141,1142, &end # # 65 ILE QD1 86 LEU MDX 5.50 (# 1856:25 Unique 2.24, 4.26 A) &rst ixpk= 1856, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1= 963, 964, 965, igr2=1255,1256,1257,1259,1260,1261, &end # # 77 ILE QG2 77 ILE HG1- 4.50 (# 1857:25 Unique 2.31, 3.47 A) &rst ixpk= 1857, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1137,1138,1139, igr2=1141,1142, &end # # 77 ILE QG2 77 ILE HG1+ 3.50 (# 1858:25 Unique 2.31, 3.47 A) &rst ixpk= 1858, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1137,1138,1139, igr2=1141,1142, &end # # 77 ILE HB 77 ILE QD1 4.50 (# 1861:25 Unique 3.77, 3.98 A) &rst ixpk= 1861, nxpk= 25, iat=1135, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1144,1145,1146, &end # # 97 GLU HB+ 77 ILE QD1 3.50 (# 1862:25 Unique 2.19, 3.02 A) &rst ixpk= 1862, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1437,1438, igr2=1144,1145,1146, &end # # 97 GLU HB- 77 ILE QD1 3.50 (# 1863:25 Unique 2.19, 3.02 A) &rst ixpk= 1863, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1437,1438, igr2=1144,1145,1146, &end # # 97 GLU HG+ 77 ILE QD1 5.50 (# 1864:25 Unique 3.68, 4.81 A) &rst ixpk= 1864, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1440,1441, igr2=1144,1145,1146, &end # # 126 LEU HB+ 77 ILE QD1 5.50 (# 1865:25 Unique 2.75, 4.55 A) &rst ixpk= 1865, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1906,1907, igr2=1144,1145,1146, &end # # 97 GLU HA 77 ILE QD1 5.50 (# 1866:25 Unique 4.77, 5.35 A) &rst ixpk= 1866, nxpk= 25, iat=1435, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1144,1145,1146, &end # # 77 ILE HA 77 ILE QD1 3.50 (# 1867:25 Unique 2.25, 2.95 A) &rst ixpk= 1867, nxpk= 25, iat=1133, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1144,1145,1146, &end # # 0 AMB 25-2:1868 77 ILE QD1 4.50 (# 1868:25 Single Ambig) &rst ixpk= 1868, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1468, 110, igr2=1144,1145,1146, &end # # 97 GLU HN 77 ILE QD1 3.50 (# 1869:25 Unique 2.95, 4.01 A) &rst ixpk= 1869, nxpk= 25, iat=1433, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1144,1145,1146, &end # # 77 ILE HN 77 ILE QD1 4.50 (# 1870:25 Unique 3.81, 4.67 A) &rst ixpk= 1870, nxpk= 25, iat=1131, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1144,1145,1146, &end # # 99 TRP HE1 77 ILE QD1 4.50 (# 1871:25 Unique 2.80, 3.74 A) &rst ixpk= 1871, nxpk= 25, iat=1470, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1144,1145,1146, &end # # 78 SER HN 77 ILE QG2 4.50 (# 1872:25 Unique 3.61, 4.34 A) &rst ixpk= 1872, nxpk= 25, iat=1150, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1137,1138,1139, &end # # 99 TRP HZ2 77 ILE QG2 4.50 (# 1873:25 Unique 3.83, 4.62 A) &rst ixpk= 1873, nxpk= 25, iat=1473, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1137,1138,1139, &end # # 0 AMB 25-2:1874 77 ILE QG2 3.50 (# 1874:25 Single Ambig) &rst ixpk= 1874, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 106, 114,1477, igr2=1137,1138,1139, &end # # 0 AMB 25-2:1875 77 ILE QG2 4.50 (# 1875:25 Single Ambig) &rst ixpk= 1875, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 100,1163, igr2=1137,1138,1139, &end # # 77 ILE HA 77 ILE QG2 3.50 (# 1876:25 Unique 2.53, 3.15 A) &rst ixpk= 1876, nxpk= 25, iat=1133, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1137,1138,1139, &end # # 97 GLU HB- 77 ILE QG2 5.50 (# 1877:25 Unique 3.04, 4.99 A) &rst ixpk= 1877, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1437,1438, igr2=1137,1138,1139, &end # # 79 LEU HG 77 ILE QG2 3.50 (# 1878:25 Unique 2.75, 3.97 A) &rst ixpk= 1878, nxpk= 25, iat=1168, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1137,1138,1139, &end # # 77 ILE HB 77 ILE QG2 3.50 (# 1879:25 Unique 2.40, 2.65 A) &rst ixpk= 1879, nxpk= 25, iat=1135, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1137,1138,1139, &end # # 0 AMB 25-2:1880 77 ILE QG2 4.50 (# 1880:25 Single Ambig) &rst ixpk= 1880, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.39, r4= 9.14, igr1=1911,1912,1913,1915,1916,1917,1786,1787,1788,1790, 1791,1792,1840,1841, igr2=1137,1138,1139, &end # # 79 LEU MDY 77 ILE QG2 4.50 (# 1881:25 Unique 2.09, 4.59 A) &rst ixpk= 1881, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1170,1171,1172,1174,1175,1176, igr2=1137,1138,1139, &end # # 79 LEU MDX 77 ILE QG2 4.50 (# 1882:25 Unique 2.09, 4.59 A) &rst ixpk= 1882, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1170,1171,1172,1174,1175,1176, igr2=1137,1138,1139, &end # # 77 ILE HG1- 77 ILE QG2 3.50 (# 1883:25 Unique 2.31, 3.47 A) &rst ixpk= 1883, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1141,1142, igr2=1137,1138,1139, &end # # 77 ILE HG1+ 77 ILE QG2 3.50 (# 1884:25 Unique 2.31, 3.47 A) &rst ixpk= 1884, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1141,1142, igr2=1137,1138,1139, &end # # 79 LEU HN 78 SER HA 2.80 (# 1885:25 Unique 2.26, 2.38 A) &rst ixpk= 1885, nxpk= 25, iat=1161,1152, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 78 SER HN 78 SER HB- 4.50 (# 1886:25 Unique 2.30, 2.98 A) &rst ixpk= 1886, nxpk= 25, iat=1150, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1154,1155, &end # # 90 TRP HZ3 78 SER HB- 4.50 (# 1887:25 Unique 4.65, 5.48 A) &rst ixpk= 1887, nxpk= 25, iat=1325, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1154,1155, &end # # 90 TRP HZ3 78 SER HB+ 4.50 (# 1888:25 Unique 4.65, 5.48 A) &rst ixpk= 1888, nxpk= 25, iat=1325, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1154,1155, &end # # 80 CYS HN 80 CYS HA 4.50 (# 1891:25 Unique 2.78, 2.93 A) &rst ixpk= 1891, nxpk= 25, iat=1180,1182, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 80 CYS HB+ 80 CYS HA 3.50 (# 1892:25 Unique 2.33, 2.69 A) &rst ixpk= 1892, nxpk= 25, iat= -1,1182, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1184,1185, &end # # 84 VAL HB 80 CYS HB+ 3.50 (# 1895:25 Unique 2.37, 3.11 A) &rst ixpk= 1895, nxpk= 25, iat=1220, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1184,1185, &end # # 80 CYS HA 80 CYS HB- 5.50 (# 1897:25 Unique 2.33, 2.69 A) &rst ixpk= 1897, nxpk= 25, iat=1182, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1184,1185, &end # # 80 CYS HA 80 CYS HB+ 3.50 (# 1898:25 Unique 2.33, 2.69 A) &rst ixpk= 1898, nxpk= 25, iat=1182, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1184,1185, &end # # 81 GLY HN 81 GLY HA+ 3.50 (# 1901:25 Unique 2.24, 2.60 A) &rst ixpk= 1901, nxpk= 25, iat=1191, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1193,1194, &end # # 81 GLY HN 81 GLY HA- 3.50 (# 1902:25 Unique 2.24, 2.60 A) &rst ixpk= 1902, nxpk= 25, iat=1191, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1193,1194, &end # # 82 CYS HN 81 GLY HA+ 4.50 (# 1903:25 Unique 2.84, 3.25 A) &rst ixpk= 1903, nxpk= 25, iat=1198, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1193,1194, &end # # 82 CYS HN 81 GLY HA- 4.50 (# 1904:25 Unique 2.84, 3.25 A) &rst ixpk= 1904, nxpk= 25, iat=1198, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1193,1194, &end # # 96 PHE HD 91 VAL HA 3.50 (# 1907:25 Unique 2.62, 4.18 A) &rst ixpk= 1907, nxpk= 25, iat= -1,1334, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1421,1429, &end # # 0 AMB 25-2:1908 91 VAL HA 3.50 (# 1908:25 Single Ambig) &rst ixpk= 1908, nxpk= 25, iat= -1,1334, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1332,1348, &end # # 0 AMB 25-2:1909 91 VAL HA 5.50 (# 1909:25 Single Ambig) &rst ixpk= 1909, nxpk= 25, iat= -1,1334, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1423,1427,1415, &end # # 96 PHE HB+ 91 VAL HA 3.50 (# 1910:25 Unique 2.47, 3.26 A) &rst ixpk= 1910, nxpk= 25, iat= -1,1334, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1417,1418, &end # # 96 PHE HB- 91 VAL HA 3.50 (# 1911:25 Unique 2.47, 3.26 A) &rst ixpk= 1911, nxpk= 25, iat= -1,1334, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1417,1418, &end # # 91 VAL MGX 91 VAL HA 3.50 (# 1912:25 Unique 2.35, 3.45 A) &rst ixpk= 1912, nxpk= 25, iat= -1,1334, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1338,1339,1340,1342,1343,1344, &end # # 82 CYS HN 82 CYS HB+ 3.50 (# 1917:25 Unique 2.26, 3.15 A) &rst ixpk= 1917, nxpk= 25, iat=1198, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1202,1203, &end # # 82 CYS HN 82 CYS HB- 4.50 (# 1918:25 Unique 2.26, 3.15 A) &rst ixpk= 1918, nxpk= 25, iat=1198, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1202,1203, &end # # 83 GLY HN 83 GLY HA+ 5.50 (# 1919:25 Unique 2.29, 2.72 A) &rst ixpk= 1919, nxpk= 25, iat=1209, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1211,1212, &end # # 83 GLY HN 83 GLY HA- 4.50 (# 1920:25 Unique 2.29, 2.72 A) &rst ixpk= 1920, nxpk= 25, iat=1209, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1211,1212, &end # # 84 VAL HN 83 GLY HA+ 4.50 (# 1921:25 Unique 2.64, 3.29 A) &rst ixpk= 1921, nxpk= 25, iat=1216, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1211,1212, &end # # 84 VAL HN 83 GLY HA- 3.50 (# 1922:25 Unique 2.64, 3.29 A) &rst ixpk= 1922, nxpk= 25, iat=1216, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1211,1212, &end # # 84 VAL HB 84 VAL HA 3.50 (# 1925:25 Unique 2.39, 2.84 A) &rst ixpk= 1925, nxpk= 25, iat=1220,1218, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 84 VAL HN 84 VAL HA 3.50 (# 1928:25 Unique 2.85, 2.94 A) &rst ixpk= 1928, nxpk= 25, iat=1216,1218, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 84 VAL HN 84 VAL HB 3.50 (# 1929:25 Unique 2.36, 2.57 A) &rst ixpk= 1929, nxpk= 25, iat=1216,1220, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 80 CYS HB- 84 VAL HB 3.50 (# 1930:25 Unique 2.37, 3.11 A) &rst ixpk= 1930, nxpk= 25, iat= -1,1220, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1184,1185, &end # # 80 CYS HB+ 84 VAL HB 2.80 (# 1931:25 Unique 2.37, 3.11 A) &rst ixpk= 1931, nxpk= 25, iat= -1,1220, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1184,1185, &end # # 80 CYS HB+ 84 VAL MGX 3.50 (# 1932:25 Unique 2.22, 4.17 A) &rst ixpk= 1932, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1184,1185, igr2=1222,1223,1224,1226,1227,1228, &end # # 80 CYS HB- 84 VAL MGX 3.50 (# 1933:25 Unique 2.22, 4.17 A) &rst ixpk= 1933, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1184,1185, igr2=1222,1223,1224,1226,1227,1228, &end # # 84 VAL HN 84 VAL MGX 3.50 (# 1935:25 Unique 2.02, 3.93 A) &rst ixpk= 1935, nxpk= 25, iat=1216, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1222,1223,1224,1226,1227,1228, &end # # 89 GLU HN 88 PRO HA 4.50 (# 1936:25 Unique 3.41, 3.50 A) &rst ixpk= 1936, nxpk= 25, iat=1293,1289, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 90 TRP HN 88 PRO HA 4.50 (# 1937:25 Unique 3.61, 3.86 A) &rst ixpk= 1937, nxpk= 25, iat=1308,1289, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:1938 88 PRO HA 4.50 (# 1938:25 Single Ambig) &rst ixpk= 1938, nxpk= 25, iat= -1,1289, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1332,1348, &end # # 88 PRO HD+ 88 PRO HA 3.50 (# 1939:25 Unique 3.25, 3.67 A) &rst ixpk= 1939, nxpk= 25, iat= -1,1289, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1280,1281, &end # # 68 PHE HB- 65 ILE HA 5.50 (# 1940:25 Unique 2.88, 4.01 A) &rst ixpk= 1940, nxpk= 25, iat= -1, 952, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1002,1003, &end # # 91 VAL HB 88 PRO HA 5.50 (# 1941:25 Unique 2.58, 4.95 A) &rst ixpk= 1941, nxpk= 25, iat=1336,1289, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 91 VAL MGY 88 PRO HA 4.50 (# 1942:25 Unique 2.17, 3.90 A) &rst ixpk= 1942, nxpk= 25, iat= -1,1289, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1338,1339,1340,1342,1343,1344, &end # # 88 PRO HD+ 88 PRO HB+ 3.50 (# 1943:25 Unique 2.76, 3.65 A) &rst ixpk= 1943, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1280,1281, igr2=1286,1287, &end # # 89 GLU HN 88 PRO HB+ 5.50 (# 1944:25 Unique 3.10, 3.83 A) &rst ixpk= 1944, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1286,1287, &end # # 89 GLU HN 88 PRO HB- 4.50 (# 1945:25 Unique 3.10, 3.83 A) &rst ixpk= 1945, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1286,1287, &end # # 89 GLU HN 88 PRO HG+ 4.50 (# 1946:25 Unique 3.19, 4.72 A) &rst ixpk= 1946, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1283,1284, &end # # 89 GLU HN 88 PRO HG- 4.50 (# 1947:25 Unique 3.19, 4.72 A) &rst ixpk= 1947, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1283,1284, &end # # 88 PRO HA 88 PRO HG+ 3.50 (# 1948:25 Unique 2.71, 3.41 A) &rst ixpk= 1948, nxpk= 25, iat=1289, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1283,1284, &end # # 88 PRO HA 88 PRO HG- 3.50 (# 1949:25 Unique 2.71, 3.41 A) &rst ixpk= 1949, nxpk= 25, iat=1289, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1283,1284, &end # # 88 PRO HB+ 88 PRO HD+ 2.80 (# 1950:25 Unique 2.76, 3.65 A) &rst ixpk= 1950, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1286,1287, igr2=1280,1281, &end # # 87 PRO HB+ 88 PRO HD+ 2.80 (# 1951:25 Unique 2.25, 3.02 A) &rst ixpk= 1951, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1272,1273, igr2=1280,1281, &end # # 89 GLU HN 88 PRO HD+ 3.50 (# 1954:25 Unique 3.14, 3.76 A) &rst ixpk= 1954, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1280,1281, &end # # 93 GLN HE2+ 89 GLU HA 4.50 (# 1955:25 Unique 3.96, 4.72 A) &rst ixpk= 1955, nxpk= 25, iat= -1,1295, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1374,1375, &end # # 92 THR MG2 89 GLU HA 3.50 (# 1958:25 Unique 2.78, 4.15 A) &rst ixpk= 1958, nxpk= 25, iat= -1,1295, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1354,1355,1356, &end # # 70 ALA MB 89 GLU HA 4.50 (# 1959:25 Unique 4.02, 5.12 A) &rst ixpk= 1959, nxpk= 25, iat= -1,1295, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1036,1037,1038, &end # # 70 ALA MB 89 GLU HB+ 3.50 (# 1960:25 Unique 2.06, 3.53 A) &rst ixpk= 1960, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1036,1037,1038, igr2=1297,1298, &end # # 70 ALA MB 89 GLU HB- 3.50 (# 1961:25 Unique 2.06, 3.53 A) &rst ixpk= 1961, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1036,1037,1038, igr2=1297,1298, &end # # 89 GLU HA 89 GLU HB+ 2.80 (# 1962:25 Unique 2.26, 2.70 A) &rst ixpk= 1962, nxpk= 25, iat=1295, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1297,1298, &end # # 89 GLU HA 89 GLU HB- 2.80 (# 1963:25 Unique 2.26, 2.70 A) &rst ixpk= 1963, nxpk= 25, iat=1295, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1297,1298, &end # # 89 GLU HN 89 GLU HB+ 3.50 (# 1964:25 Unique 2.67, 3.18 A) &rst ixpk= 1964, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1297,1298, &end # # 89 GLU HN 89 GLU HB- 3.50 (# 1965:25 Unique 2.67, 3.18 A) &rst ixpk= 1965, nxpk= 25, iat=1293, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1297,1298, &end # # 90 TRP HN 89 GLU HG+ 4.50 (# 1966:25 Unique 2.73, 4.16 A) &rst ixpk= 1966, nxpk= 25, iat=1308, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1300,1301, &end # # 90 TRP HD1 89 GLU HG+ 3.50 (# 1967:25 Unique 2.24, 3.67 A) &rst ixpk= 1967, nxpk= 25, iat=1316, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1300,1301, &end # # 118 GLN HA 121 GLU HG+ 3.50 (# 1968:25 Unique 2.88, 4.26 A) &rst ixpk= 1968, nxpk= 25, iat=1765, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1825,1826, &end # # 90 TRP HN 90 TRP HB+ 3.50 (# 1969:25 Unique 2.30, 2.93 A) &rst ixpk= 1969, nxpk= 25, iat=1308, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1312,1313, &end # # 90 TRP HN 90 TRP HB- 3.50 (# 1970:25 Unique 2.30, 2.93 A) &rst ixpk= 1970, nxpk= 25, iat=1308, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1312,1313, &end # # 90 TRP HE3 90 TRP HB+ 3.50 (# 1971:25 Unique 2.40, 3.31 A) &rst ixpk= 1971, nxpk= 25, iat=1327, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1312,1313, &end # # 90 TRP HE3 90 TRP HB- 5.50 (# 1972:25 Unique 2.40, 3.31 A) &rst ixpk= 1972, nxpk= 25, iat=1327, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1312,1313, &end # # 0 AMB 25-2:1973 90 TRP HB- 3.50 (# 1973:25 Single Ambig) &rst ixpk= 1973, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1316,1332, igr2=1312,1313, &end # # 0 AMB 25-2:1974 0 AMB 25-1:1974 4.50 (# 1974:25 Double Ambig) &rst ixpk= 1974, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1316,1332, igr2=1312,1313,1312,1313, &end # # 90 TRP HA 90 TRP HB+ 3.50 (# 1975:25 Unique 2.37, 2.75 A) &rst ixpk= 1975, nxpk= 25, iat=1310, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1312,1313, &end # # 90 TRP HA 90 TRP HB- 3.50 (# 1976:25 Unique 2.37, 2.75 A) &rst ixpk= 1976, nxpk= 25, iat=1310, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1312,1313, &end # # 96 PHE HB+ 90 TRP HB+ 4.50 (# 1977:25 Unique 4.85, 6.09 A) &rst ixpk= 1977, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1417,1418, igr2=1312,1313, &end # # 0 AMB 25-2:1980 0 AMB 25-1:1980 3.50 (# 1980:25 Double Ambig) &rst ixpk= 1980, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1=1250,1251,1121,1122,1123,1125,1126,1127, igr2=1312,1313,1312,1313, &end # # 0 AMB 25-2:1981 90 TRP HB- 3.50 (# 1981:25 Single Ambig) &rst ixpk= 1981, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1250,1251,1121,1122,1123,1125,1126,1127, igr2=1312,1313, &end # # 76 VAL MGY 90 TRP HB- 3.50 (# 1982:25 Unique 2.56, 4.97 A) &rst ixpk= 1982, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1121,1122,1123,1125,1126,1127, igr2=1312,1313, &end # # 76 VAL MGY 90 TRP HB+ 3.50 (# 1983:25 Unique 2.56, 4.97 A) &rst ixpk= 1983, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1121,1122,1123,1125,1126,1127, igr2=1312,1313, &end # # 86 LEU MDX 90 TRP HB+ 4.50 (# 1984:25 Unique 2.33, 4.32 A) &rst ixpk= 1984, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1255,1256,1257,1259,1260,1261, igr2=1312,1313, &end # # 86 LEU MDY 90 TRP HB+ 3.50 (# 1987:25 Unique 2.33, 4.32 A) &rst ixpk= 1987, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1255,1256,1257,1259,1260,1261, igr2=1312,1313, &end # # 91 VAL MGY 90 TRP HB+ 5.50 (# 1988:25 Unique 3.00, 5.27 A) &rst ixpk= 1988, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1338,1339,1340,1342,1343,1344, igr2=1312,1313, &end # # 91 VAL MGY 90 TRP HB- 5.50 (# 1989:25 Unique 3.00, 5.27 A) &rst ixpk= 1989, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1338,1339,1340,1342,1343,1344, igr2=1312,1313, &end # # 93 GLN HN 91 VAL HA 4.50 (# 1990:25 Unique 3.33, 4.46 A) &rst ixpk= 1990, nxpk= 25, iat=1362,1334, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 96 PHE HD 91 VAL HB 5.50 (# 1991:25 Unique 3.67, 5.85 A) &rst ixpk= 1991, nxpk= 25, iat= -1,1336, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1421,1429, &end # # 0 AMB 25-2:1992 91 VAL HB 3.50 (# 1992:25 Single Ambig) &rst ixpk= 1992, nxpk= 25, iat= -1,1336, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1332,1348, &end # # 92 THR MG2 91 VAL HB 4.50 (# 1994:25 Unique 3.41, 5.70 A) &rst ixpk= 1994, nxpk= 25, iat= -1,1336, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1354,1355,1356, &end # # 86 LEU HB+ 91 VAL MGX 5.50 (# 1995:25 Unique 3.13, 5.87 A) &rst ixpk= 1995, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1250,1251, igr2=1338,1339,1340,1342,1343,1344, &end # # 77 ILE HG1+ 4 VAL MGX 3.50 (# 1998:25 Unique 2.66, 4.78 A) &rst ixpk= 1998, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1141,1142, igr2= 71, 72, 73, 75, 76, 77, &end # # 0 AMB 25-2:2001 92 THR HB 4.50 (# 2001:25 Single Ambig) &rst ixpk= 2001, nxpk= 25, iat= -1,1352, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1348,1332, &end # # 89 GLU HA 92 THR HB 5.50 (# 2002:25 Unique 4.79, 5.24 A) &rst ixpk= 2002, nxpk= 25, iat=1295,1352, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 93 GLN HB- 92 THR MG2 5.50 (# 2003:25 Unique 5.78, 7.57 A) &rst ixpk= 2003, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1366,1367, igr2=1354,1355,1356, &end # # 0 AMB 25-2:2004 92 THR MG2 4.50 (# 2004:25 Single Ambig) &rst ixpk= 2004, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1=1369,1370,1283,1284,1300,1301, igr2=1354,1355,1356, &end # # 89 GLU HA 92 THR MG2 4.50 (# 2005:25 Unique 2.78, 4.15 A) &rst ixpk= 2005, nxpk= 25, iat=1295, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1354,1355,1356, &end # # 0 AMB 25-2:2007 92 THR MG2 3.50 (# 2007:25 Single Ambig) &rst ixpk= 2007, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1348,1332, igr2=1354,1355,1356, &end # # 93 GLN HN 93 GLN HA 3.50 (# 2008:25 Unique 2.23, 2.53 A) &rst ixpk= 2008, nxpk= 25, iat=1362,1364, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 93 GLN HE2- 93 GLN HA 5.50 (# 2009:25 Unique 3.22, 3.59 A) &rst ixpk= 2009, nxpk= 25, iat= -1,1364, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1374,1375, &end # # 93 GLN HG- 93 GLN HA 3.50 (# 2010:25 Unique 2.86, 3.55 A) &rst ixpk= 2010, nxpk= 25, iat= -1,1364, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1369,1370, &end # # 93 GLN HB- 93 GLN HA 2.80 (# 2011:25 Unique 2.40, 2.74 A) &rst ixpk= 2011, nxpk= 25, iat= -1,1364, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1366,1367, &end # # 76 VAL MGX 93 GLN HB+ 4.50 (# 2012:25 Unique 3.60, 5.74 A) &rst ixpk= 2012, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1121,1122,1123,1125,1126,1127, igr2=1366,1367, &end # # 76 VAL MGX 93 GLN HB- 3.50 (# 2013:25 Unique 3.60, 5.74 A) &rst ixpk= 2013, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1121,1122,1123,1125,1126,1127, igr2=1366,1367, &end # # 93 GLN HG- 93 GLN HB+ 3.50 (# 2014:25 Unique 2.31, 2.58 A) &rst ixpk= 2014, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1369,1370, igr2=1366,1367, &end # # 93 GLN HA 93 GLN HB+ 3.50 (# 2015:25 Unique 2.40, 2.74 A) &rst ixpk= 2015, nxpk= 25, iat=1364, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1366,1367, &end # # 93 GLN HA 93 GLN HB- 3.50 (# 2016:25 Unique 2.40, 2.74 A) &rst ixpk= 2016, nxpk= 25, iat=1364, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1366,1367, &end # # 93 GLN HN 93 GLN HB+ 3.50 (# 2019:25 Unique 2.18, 3.27 A) &rst ixpk= 2019, nxpk= 25, iat=1362, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1366,1367, &end # # 94 GLU HN 93 GLN HB+ 3.50 (# 2020:25 Unique 2.17, 3.09 A) &rst ixpk= 2020, nxpk= 25, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1366,1367, &end # # 93 GLN HN 93 GLN HB- 3.50 (# 2021:25 Unique 2.18, 3.27 A) &rst ixpk= 2021, nxpk= 25, iat=1362, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1366,1367, &end # # 94 GLU HN 93 GLN HB- 3.50 (# 2022:25 Unique 2.17, 3.09 A) &rst ixpk= 2022, nxpk= 25, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1366,1367, &end # # 94 GLU HN 93 GLN HG+ 5.50 (# 2023:25 Unique 4.01, 4.92 A) &rst ixpk= 2023, nxpk= 25, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1369,1370, &end # # 94 GLU HN 93 GLN HG- 5.50 (# 2024:25 Unique 4.01, 4.92 A) &rst ixpk= 2024, nxpk= 25, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1369,1370, &end # # 93 GLN HN 93 GLN HG+ 4.50 (# 2025:25 Unique 1.88, 2.98 A) &rst ixpk= 2025, nxpk= 25, iat=1362, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1369,1370, &end # # 93 GLN HN 93 GLN HG- 4.50 (# 2026:25 Unique 1.88, 2.98 A) &rst ixpk= 2026, nxpk= 25, iat=1362, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1369,1370, &end # # 93 GLN HE2+ 93 GLN HG- 3.50 (# 2027:25 Unique 2.21, 3.27 A) &rst ixpk= 2027, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1374,1375, igr2=1369,1370, &end # # 93 GLN HE2+ 93 GLN HG+ 3.50 (# 2028:25 Unique 2.21, 3.27 A) &rst ixpk= 2028, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1374,1375, igr2=1369,1370, &end # # 93 GLN HE2- 93 GLN HG+ 4.50 (# 2029:25 Unique 2.21, 3.27 A) &rst ixpk= 2029, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1374,1375, igr2=1369,1370, &end # # 93 GLN HE2- 93 GLN HG- 3.50 (# 2030:25 Unique 2.21, 3.27 A) &rst ixpk= 2030, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1374,1375, igr2=1369,1370, &end # # 93 GLN HA 93 GLN HG+ 4.50 (# 2031:25 Unique 2.86, 3.55 A) &rst ixpk= 2031, nxpk= 25, iat=1364, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1369,1370, &end # # 93 GLN HB- 93 GLN HG+ 3.50 (# 2032:25 Unique 2.31, 2.58 A) &rst ixpk= 2032, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1366,1367, igr2=1369,1370, &end # # 76 VAL MGX 93 GLN HG+ 3.50 (# 2033:25 Unique 2.16, 4.47 A) &rst ixpk= 2033, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1121,1122,1123,1125,1126,1127, igr2=1369,1370, &end # # 76 VAL MGX 93 GLN HG- 4.50 (# 2034:25 Unique 2.16, 4.47 A) &rst ixpk= 2034, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1121,1122,1123,1125,1126,1127, igr2=1369,1370, &end # # 76 VAL MGY 93 GLN HG- 4.50 (# 2035:25 Unique 2.16, 4.47 A) &rst ixpk= 2035, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1121,1122,1123,1125,1126,1127, igr2=1369,1370, &end # # 130 ILE QG2 129 LYS HB+ 3.50 (# 2036:25 Unique 2.75, 4.68 A) &rst ixpk= 2036, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1978,1979,1980, igr2=1954,1955, &end # # 70 ALA MB 93 GLN HG- 5.50 (# 2037:25 Unique 3.78, 4.98 A) &rst ixpk= 2037, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1036,1037,1038, igr2=1369,1370, &end # # 70 ALA MB 93 GLN HG+ 4.50 (# 2038:25 Unique 3.78, 4.98 A) &rst ixpk= 2038, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1036,1037,1038, igr2=1369,1370, &end # # 95 ILE HG1- 94 GLU HA 5.50 (# 2039:25 Unique 4.56, 5.12 A) &rst ixpk= 2039, nxpk= 25, iat= -1,1381, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1404,1405, &end # # 95 ILE HN 94 GLU HA 3.50 (# 2040:25 Unique 3.56, 3.58 A) &rst ixpk= 2040, nxpk= 25, iat=1394,1381, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 94 GLU HN 94 GLU HB+ 3.50 (# 2041:25 Unique 2.01, 2.58 A) &rst ixpk= 2041, nxpk= 25, iat=1379, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1383,1384, &end # # 118 GLN HN 118 GLN HB+ 2.80 (# 2042:25 Unique 2.27, 3.04 A) &rst ixpk= 2042, nxpk= 25, iat=1763, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1767,1768, &end # # 95 ILE HN 94 GLU HB- 3.50 (# 2043:25 Unique 2.90, 3.56 A) &rst ixpk= 2043, nxpk= 25, iat=1394, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1383,1384, &end # # 118 GLN HA 118 GLN HB+ 3.50 (# 2044:25 Unique 2.39, 2.75 A) &rst ixpk= 2044, nxpk= 25, iat=1765, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1767,1768, &end # # 94 GLU HA 94 GLU HB+ 2.80 (# 2045:25 Unique 2.24, 2.64 A) &rst ixpk= 2045, nxpk= 25, iat=1381, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1383,1384, &end # # 0 AMB 25-2:2046 0 AMB 25-1:2046 3.50 (# 2046:25 Double Ambig) &rst ixpk= 2046, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1978,1979,1980,1407,1408,1409, igr2=1383,1384,1383,1384, &end # # 76 VAL HN 95 ILE HB 3.50 (# 2047:25 Unique 3.53, 3.57 A) &rst ixpk= 2047, nxpk= 25, iat=1115,1398, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 95 ILE HN 95 ILE HB 2.80 (# 2048:25 Unique 2.61, 2.70 A) &rst ixpk= 2048, nxpk= 25, iat=1394,1398, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 95 ILE HA 95 ILE HB 3.50 (# 2049:25 Unique 3.01, 3.03 A) &rst ixpk= 2049, nxpk= 25, iat=1396,1398, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 126 LEU HB+ 95 ILE HB 5.50 (# 2050:25 Unique 5.75, 6.57 A) &rst ixpk= 2050, nxpk= 25, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1906,1907, &end # # 0 AMB 25-2:2051 95 ILE HB 3.50 (# 2051:25 Single Ambig) &rst ixpk= 2051, nxpk= 25, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1386,1387,1383,1384, &end # # 0 AMB 25-2:2052 95 ILE HB 3.50 (# 2052:25 Single Ambig) &rst ixpk= 2052, nxpk= 25, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 4.58, r4= 5.33, igr1=1103,1437,1438,1440,1441, &end # # 95 ILE HG1- 95 ILE HB 2.80 (# 2053:25 Unique 2.40, 2.76 A) &rst ixpk= 2053, nxpk= 25, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1404,1405, &end # # 95 ILE HG1+ 95 ILE HB 2.80 (# 2054:25 Unique 2.40, 2.76 A) &rst ixpk= 2054, nxpk= 25, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1404,1405, &end # # 0 AMB 25-2:2055 0 AMB 25-1:2055 3.50 (# 2055:25 Double Ambig) &rst ixpk= 2055, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1398,1960,1961, igr2=1404,1405,1404,1405, &end # # 94 GLU HG- 95 ILE HG1- 2.80 (# 2056:25 Unique 2.13, 3.64 A) &rst ixpk= 2056, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1386,1387, igr2=1404,1405, &end # # 0 AMB 25-2:2057 0 AMB 25-1:2057 2.80 (# 2057:25 Double Ambig) &rst ixpk= 2057, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.44, r4= 5.19, igr1=1386,1387,1843,1844, igr2=1404,1405,1840,1841, &end # # 94 GLU HG+ 95 ILE HG1+ 4.50 (# 2059:25 Unique 2.13, 3.64 A) &rst ixpk= 2059, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1386,1387, igr2=1404,1405, &end # # 95 ILE HA 95 ILE HG1- 3.50 (# 2060:25 Unique 2.44, 2.82 A) &rst ixpk= 2060, nxpk= 25, iat=1396, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1404,1405, &end # # 95 ILE HA 95 ILE HG1+ 3.50 (# 2061:25 Unique 2.44, 2.82 A) &rst ixpk= 2061, nxpk= 25, iat=1396, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1404,1405, &end # # 95 ILE HN 95 ILE HG1- 4.50 (# 2062:25 Unique 3.10, 3.75 A) &rst ixpk= 2062, nxpk= 25, iat=1394, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1404,1405, &end # # 95 ILE HN 95 ILE HG1+ 5.50 (# 2063:25 Unique 3.10, 3.75 A) &rst ixpk= 2063, nxpk= 25, iat=1394, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1404,1405, &end # # 0 AMB 25-2:2064 0 AMB 25-1:2064 5.50 (# 2064:25 Double Ambig) &rst ixpk= 2064, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1413,1379, igr2=1404,1405,1404,1405, &end # # 95 ILE HA 95 ILE QD1 4.50 (# 2065:25 Unique 4.34, 4.71 A) &rst ixpk= 2065, nxpk= 25, iat=1396, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1407,1408,1409, &end # # 129 LYS HE+ 95 ILE QD1 4.50 (# 2066:25 Unique 2.31, 4.88 A) &rst ixpk= 2066, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1963,1964, igr2=1407,1408,1409, &end # # 126 LEU HB+ 95 ILE QD1 4.50 (# 2067:25 Unique 3.76, 5.41 A) &rst ixpk= 2067, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1906,1907, igr2=1407,1408,1409, &end # # 94 GLU HG- 95 ILE QD1 3.50 (# 2068:25 Unique 3.67, 4.86 A) &rst ixpk= 2068, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1386,1387, igr2=1407,1408,1409, &end # # 77 ILE QD1 95 ILE QG2 4.50 (# 2070:25 Unique 2.73, 3.94 A) &rst ixpk= 2070, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1144,1145,1146, igr2=1400,1401,1402, &end # # 95 ILE HG1+ 95 ILE QG2 2.80 (# 2071:25 Unique 2.50, 3.56 A) &rst ixpk= 2071, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1404,1405, igr2=1400,1401,1402, &end # # 97 GLU HG+ 95 ILE QG2 3.50 (# 2072:25 Unique 2.38, 4.04 A) &rst ixpk= 2072, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1440,1441, igr2=1400,1401,1402, &end # # 95 ILE HA 95 ILE QG2 2.80 (# 2073:25 Unique 2.63, 3.25 A) &rst ixpk= 2073, nxpk= 25, iat=1396, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1400,1401,1402, &end # # 96 PHE HA 95 ILE QG2 4.50 (# 2074:25 Unique 3.17, 4.31 A) &rst ixpk= 2074, nxpk= 25, iat=1415, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1400,1401,1402, &end # # 96 PHE HN 95 ILE QG2 3.50 (# 2075:25 Unique 2.86, 3.50 A) &rst ixpk= 2075, nxpk= 25, iat=1413, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1400,1401,1402, &end # # 96 PHE HN 96 PHE HA 3.50 (# 2076:25 Unique 2.91, 2.94 A) &rst ixpk= 2076, nxpk= 25, iat=1413,1415, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 96 PHE HD 96 PHE HA 2.80 (# 2077:25 Unique 2.12, 3.50 A) &rst ixpk= 2077, nxpk= 25, iat= -1,1415, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1421,1429, &end # # 96 PHE HB+ 96 PHE HA 3.50 (# 2078:25 Unique 2.31, 2.69 A) &rst ixpk= 2078, nxpk= 25, iat= -1,1415, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1417,1418, &end # # 96 PHE HB- 96 PHE HA 3.50 (# 2079:25 Unique 2.31, 2.69 A) &rst ixpk= 2079, nxpk= 25, iat= -1,1415, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1417,1418, &end # # 76 VAL HB 96 PHE HA 4.50 (# 2080:25 Unique 2.55, 2.94 A) &rst ixpk= 2080, nxpk= 25, iat=1119,1415, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 97 GLU HB+ 96 PHE HA 4.50 (# 2081:25 Unique 4.03, 4.79 A) &rst ixpk= 2081, nxpk= 25, iat= -1,1415, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1437,1438, &end # # 0 AMB 25-2:2082 96 PHE HA 4.50 (# 2082:25 Single Ambig) &rst ixpk= 2082, nxpk= 25, iat= -1,1415, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1400,1401,1402,1105,1106,1107,1109,1110,1111, &end # # 77 ILE QD1 96 PHE HA 5.50 (# 2083:25 Unique 4.03, 5.21 A) &rst ixpk= 2083, nxpk= 25, iat= -1,1415, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1144,1145,1146, &end # # 91 VAL HA 96 PHE HB+ 3.50 (# 2084:25 Unique 2.47, 3.26 A) &rst ixpk= 2084, nxpk= 25, iat=1334, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1417,1418, &end # # 91 VAL HA 96 PHE HB- 3.50 (# 2085:25 Unique 2.47, 3.26 A) &rst ixpk= 2085, nxpk= 25, iat=1334, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1417,1418, &end # # 0 AMB 25-2:2086 96 PHE HB- 4.50 (# 2086:25 Single Ambig) &rst ixpk= 2086, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1396,1350, igr2=1417,1418, &end # # 0 AMB 25-2:2087 0 AMB 25-1:2087 5.50 (# 2087:25 Double Ambig) &rst ixpk= 2087, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1396,1350, igr2=1417,1418,1417,1418, &end # # 96 PHE HA 96 PHE HB+ 3.50 (# 2088:25 Unique 2.31, 2.69 A) &rst ixpk= 2088, nxpk= 25, iat=1415, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1417,1418, &end # # 96 PHE HA 96 PHE HB- 3.50 (# 2089:25 Unique 2.31, 2.69 A) &rst ixpk= 2089, nxpk= 25, iat=1415, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1417,1418, &end # # 96 PHE HD 96 PHE HB+ 2.80 (# 2090:25 Unique 2.34, 3.12 A) &rst ixpk= 2090, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1421,1429, igr2=1417,1418, &end # # 96 PHE HD 96 PHE HB- 2.80 (# 2091:25 Unique 2.34, 3.12 A) &rst ixpk= 2091, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1421,1429, igr2=1417,1418, &end # # 97 GLU HN 96 PHE HB+ 5.50 (# 2092:25 Unique 4.08, 4.29 A) &rst ixpk= 2092, nxpk= 25, iat=1433, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1417,1418, &end # # 96 PHE HN 96 PHE HB+ 3.50 (# 2093:25 Unique 2.76, 3.21 A) &rst ixpk= 2093, nxpk= 25, iat=1413, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1417,1418, &end # # 96 PHE HN 96 PHE HB- 3.50 (# 2094:25 Unique 2.76, 3.21 A) &rst ixpk= 2094, nxpk= 25, iat=1413, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1417,1418, &end # # 99 TRP HE1 97 GLU HA 5.50 (# 2095:25 Unique 5.03, 5.26 A) &rst ixpk= 2095, nxpk= 25, iat=1470,1435, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 97 GLU HB+ 97 GLU HA 3.50 (# 2097:25 Unique 2.63, 2.87 A) &rst ixpk= 2097, nxpk= 25, iat= -1,1435, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1437,1438, &end # # 127 ILE QG2 128 ALA HA 3.50 (# 2098:25 Unique 3.33, 4.26 A) &rst ixpk= 2098, nxpk= 25, iat= -1,1942, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1927,1928,1929, &end # # 77 ILE QG2 97 GLU HB- 5.50 (# 2099:25 Unique 3.04, 4.99 A) &rst ixpk= 2099, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1137,1138,1139, igr2=1437,1438, &end # # 77 ILE QG2 97 GLU HB+ 4.50 (# 2100:25 Unique 3.04, 4.99 A) &rst ixpk= 2100, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1137,1138,1139, igr2=1437,1438, &end # # 97 GLU HA 97 GLU HB- 3.50 (# 2101:25 Unique 2.63, 2.87 A) &rst ixpk= 2101, nxpk= 25, iat=1435, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1437,1438, &end # # 97 GLU HA 97 GLU HB+ 3.50 (# 2102:25 Unique 2.63, 2.87 A) &rst ixpk= 2102, nxpk= 25, iat=1435, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1437,1438, &end # # 99 TRP HD1 97 GLU HB- 3.50 (# 2103:25 Unique 2.91, 3.93 A) &rst ixpk= 2103, nxpk= 25, iat=1468, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1437,1438, &end # # 99 TRP HD1 97 GLU HB+ 4.50 (# 2104:25 Unique 2.91, 3.93 A) &rst ixpk= 2104, nxpk= 25, iat=1468, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1437,1438, &end # # 98 ASP HN 97 GLU HB- 3.50 (# 2105:25 Unique 2.28, 3.26 A) &rst ixpk= 2105, nxpk= 25, iat=1448, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1437,1438, &end # # 98 ASP HN 97 GLU HB+ 5.50 (# 2106:25 Unique 2.28, 3.26 A) &rst ixpk= 2106, nxpk= 25, iat=1448, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1437,1438, &end # # 99 TRP HE1 97 GLU HB- 3.50 (# 2107:25 Unique 2.43, 3.10 A) &rst ixpk= 2107, nxpk= 25, iat=1470, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1437,1438, &end # # 99 TRP HE1 97 GLU HB+ 3.50 (# 2108:25 Unique 2.43, 3.10 A) &rst ixpk= 2108, nxpk= 25, iat=1470, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1437,1438, &end # # 99 TRP HE1 97 GLU HG+ 5.50 (# 2109:25 Unique 2.44, 3.97 A) &rst ixpk= 2109, nxpk= 25, iat=1470, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1440,1441, &end # # 99 TRP HE1 97 GLU HG- 5.50 (# 2110:25 Unique 2.44, 3.97 A) &rst ixpk= 2110, nxpk= 25, iat=1470, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1440,1441, &end # # 121 GLU HN 121 GLU HG- 3.50 (# 2111:25 Unique 2.04, 2.82 A) &rst ixpk= 2111, nxpk= 25, iat=1818, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1825,1826, &end # # 97 GLU HN 97 GLU HG- 4.50 (# 2112:25 Unique 3.62, 4.30 A) &rst ixpk= 2112, nxpk= 25, iat=1433, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1440,1441, &end # # 97 GLU HA 97 GLU HG+ 3.50 (# 2113:25 Unique 2.33, 2.82 A) &rst ixpk= 2113, nxpk= 25, iat=1435, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1440,1441, &end # # 97 GLU HA 97 GLU HG- 3.50 (# 2114:25 Unique 2.33, 2.82 A) &rst ixpk= 2114, nxpk= 25, iat=1435, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1440,1441, &end # # 97 GLU HB+ 97 GLU HG+ 2.80 (# 2115:25 Unique 2.29, 2.69 A) &rst ixpk= 2115, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1437,1438, igr2=1440,1441, &end # # 0 AMB 25-2:2116 0 AMB 25-1:2116 2.80 (# 2116:25 Double Ambig) &rst ixpk= 2116, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.63, r4= 6.38, igr1=1400,1401,1402,1105,1106,1107,1109,1110,1111,1803, 1804, igr2=1440,1441,1386,1387,1825,1826, &end # # 77 ILE QD1 97 GLU HG+ 4.50 (# 2117:25 Unique 3.68, 4.81 A) &rst ixpk= 2117, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1144,1145,1146, igr2=1440,1441, &end # # 77 ILE QD1 97 GLU HG- 3.50 (# 2118:25 Unique 3.68, 4.81 A) &rst ixpk= 2118, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1144,1145,1146, igr2=1440,1441, &end # # 98 ASP HB- 98 ASP HA 3.50 (# 2119:25 Unique 2.40, 2.74 A) &rst ixpk= 2119, nxpk= 25, iat= -1,1450, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1452,1453, &end # # 127 ILE HN 126 LEU HB+ 3.50 (# 2120:25 Unique 2.92, 3.51 A) &rst ixpk= 2120, nxpk= 25, iat=1921, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1906,1907, &end # # 98 ASP HN 98 ASP HB- 3.50 (# 2121:25 Unique 2.82, 3.18 A) &rst ixpk= 2121, nxpk= 25, iat=1448, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1452,1453, &end # # 98 ASP HN 98 ASP HB+ 2.80 (# 2122:25 Unique 2.82, 3.18 A) &rst ixpk= 2122, nxpk= 25, iat=1448, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1452,1453, &end # # 96 PHE HD 98 ASP HB- 5.50 (# 2123:25 Unique 4.78, 6.91 A) &rst ixpk= 2123, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1421,1429, igr2=1452,1453, &end # # 99 TRP HZ2 126 LEU HB+ 3.50 (# 2124:25 Unique 2.06, 2.36 A) &rst ixpk= 2124, nxpk= 25, iat=1473, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1906,1907, &end # # 98 ASP HA 98 ASP HB- 3.50 (# 2125:25 Unique 2.40, 2.74 A) &rst ixpk= 2125, nxpk= 25, iat=1450, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1452,1453, &end # # 78 SER HB+ 98 ASP HB+ 3.50 (# 2126:25 Unique 2.33, 4.88 A) &rst ixpk= 2126, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1154,1155, igr2=1452,1453, &end # # 100 GLN HA 98 ASP HB+ 5.50 (# 2127:25 Unique 5.66, 6.32 A) &rst ixpk= 2127, nxpk= 25, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1452,1453, &end # # 129 LYS HB+ 129 LYS HE- 3.50 (# 2128:25 Unique 2.28, 4.11 A) &rst ixpk= 2128, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1954,1955, igr2=1963,1964, &end # # 126 LEU MDY 126 LEU HB+ 3.50 (# 2129:25 Unique 2.26, 3.27 A) &rst ixpk= 2129, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1911,1912,1913,1915,1916,1917, igr2=1906,1907, &end # # 25 LEU MDX 120 LYS HE+ 2.80 (# 2130:25 Unique 2.27, 4.75 A) &rst ixpk= 2130, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 403, 404, 405, 407, 408, 409, igr2=1809,1810, &end # # 120 LYS HG- 120 LYS HE+ 3.50 (# 2131:25 Unique 2.65, 3.71 A) &rst ixpk= 2131, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1803,1804, igr2=1809,1810, &end # # 120 LYS HG- 120 LYS HE- 3.50 (# 2132:25 Unique 2.65, 3.71 A) &rst ixpk= 2132, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1803,1804, igr2=1809,1810, &end # # 25 LEU MDX 120 LYS HE- 3.50 (# 2133:25 Unique 2.27, 4.75 A) &rst ixpk= 2133, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 403, 404, 405, 407, 408, 409, igr2=1809,1810, &end # # 3 LYS HB+ 3 LYS HE+ 3.50 (# 2134:25 Unique 2.22, 2.89 A) &rst ixpk= 2134, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 47, 48, igr2= 56, 57, &end # # 124 GLU HA 120 LYS HE- 5.50 (# 2135:25 Unique 6.18, 6.90 A) &rst ixpk= 2135, nxpk= 25, iat=1875, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1809,1810, &end # # 96 PHE HD 98 ASP HB+ 5.50 (# 2136:25 Unique 4.78, 6.91 A) &rst ixpk= 2136, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1421,1429, igr2=1452,1453, &end # # 99 TRP HN 99 TRP HA 4.50 (# 2138:25 Unique 2.97, 2.99 A) &rst ixpk= 2138, nxpk= 25, iat=1460,1462, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 100 GLN HN 99 TRP HA 3.50 (# 2139:25 Unique 2.11, 2.19 A) &rst ixpk= 2139, nxpk= 25, iat=1484,1462, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 100 GLN HE2- 99 TRP HA 4.50 (# 2140:25 Unique 3.02, 4.37 A) &rst ixpk= 2140, nxpk= 25, iat= -1,1462, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1496,1497, &end # # 99 TRP HD1 99 TRP HA 2.80 (# 2141:25 Unique 2.31, 2.40 A) &rst ixpk= 2141, nxpk= 25, iat=1468,1462, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 99 TRP HB- 99 TRP HA 3.50 (# 2142:25 Unique 2.41, 2.75 A) &rst ixpk= 2142, nxpk= 25, iat= -1,1462, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1464,1465, &end # # 99 TRP HB+ 99 TRP HA 3.50 (# 2143:25 Unique 2.41, 2.75 A) &rst ixpk= 2143, nxpk= 25, iat= -1,1462, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1464,1465, &end # # 0 AMB 25-2:2144 99 TRP HA 4.50 (# 2144:25 Single Ambig) &rst ixpk= 2144, nxpk= 25, iat= -1,1462, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1843,1844,1488,1489, &end # # 0 AMB 25-2:2145 99 TRP HB- 4.50 (# 2145:25 Single Ambig) &rst ixpk= 2145, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1510,1511,1512,1514,1515,1516,1170,1171,1172,1174, 1175,1176, igr2=1464,1465, &end # # 79 LEU MDY 99 TRP HB- 4.50 (# 2146:25 Unique 2.25, 4.43 A) &rst ixpk= 2146, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1170,1171,1172,1174,1175,1176, igr2=1464,1465, &end # # 119 VAL MGY 99 TRP HB+ 4.50 (# 2147:25 Unique 4.69, 6.65 A) &rst ixpk= 2147, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1786,1787,1788,1790,1791,1792, igr2=1464,1465, &end # # 101 LEU HG 99 TRP HB+ 4.50 (# 2148:25 Unique 3.60, 4.87 A) &rst ixpk= 2148, nxpk= 25, iat=1508, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1464,1465, &end # # 99 TRP HA 99 TRP HB- 3.50 (# 2149:25 Unique 2.41, 2.75 A) &rst ixpk= 2149, nxpk= 25, iat=1462, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1464,1465, &end # # 99 TRP HA 99 TRP HB+ 3.50 (# 2150:25 Unique 2.41, 2.75 A) &rst ixpk= 2150, nxpk= 25, iat=1462, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1464,1465, &end # # 99 TRP HE3 99 TRP HB- 4.50 (# 2151:25 Unique 2.59, 2.97 A) &rst ixpk= 2151, nxpk= 25, iat=1479, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1464,1465, &end # # 99 TRP HE3 99 TRP HB+ 4.50 (# 2152:25 Unique 2.59, 2.97 A) &rst ixpk= 2152, nxpk= 25, iat=1479, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1464,1465, &end # # 99 TRP HN 99 TRP HB- 4.50 (# 2153:25 Unique 2.51, 3.18 A) &rst ixpk= 2153, nxpk= 25, iat=1460, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1464,1465, &end # # 99 TRP HN 99 TRP HB+ 5.50 (# 2154:25 Unique 2.51, 3.18 A) &rst ixpk= 2154, nxpk= 25, iat=1460, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1464,1465, &end # # 101 LEU HN 100 GLN HA 3.50 (# 2155:25 Unique 2.40, 2.78 A) &rst ixpk= 2155, nxpk= 25, iat=1501,1486, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 100 GLN HA 100 GLN HG+ 3.50 (# 2157:25 Unique 2.42, 3.48 A) &rst ixpk= 2157, nxpk= 25, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1491,1492, &end # # 100 GLN HA 100 GLN HG- 3.50 (# 2158:25 Unique 2.42, 3.48 A) &rst ixpk= 2158, nxpk= 25, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1491,1492, &end # # 100 GLN HB- 101 LEU HA 4.50 (# 2161:25 Unique 3.86, 5.15 A) &rst ixpk= 2161, nxpk= 25, iat= -1,1503, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1488,1489, &end # # 101 LEU HN 101 LEU HA 3.50 (# 2162:25 Unique 2.21, 2.81 A) &rst ixpk= 2162, nxpk= 25, iat=1501,1503, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 102 GLU HN 101 LEU HB- 4.50 (# 2164:25 Unique 1.89, 3.07 A) &rst ixpk= 2164, nxpk= 25, iat=1520, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1505,1506, &end # # 102 GLU HN 101 LEU HB+ 4.50 (# 2165:25 Unique 1.89, 3.07 A) &rst ixpk= 2165, nxpk= 25, iat=1520, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1505,1506, &end # # 101 LEU HN 101 LEU HB- 4.50 (# 2166:25 Unique 2.17, 3.08 A) &rst ixpk= 2166, nxpk= 25, iat=1501, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1505,1506, &end # # 101 LEU HN 101 LEU HB+ 4.50 (# 2167:25 Unique 2.17, 3.08 A) &rst ixpk= 2167, nxpk= 25, iat=1501, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1505,1506, &end # # 101 LEU HA 101 LEU HB- 3.50 (# 2168:25 Unique 2.47, 2.84 A) &rst ixpk= 2168, nxpk= 25, iat=1503, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1505,1506, &end # # 101 LEU HA 101 LEU HB+ 3.50 (# 2169:25 Unique 2.47, 2.84 A) &rst ixpk= 2169, nxpk= 25, iat=1503, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1505,1506, &end # # 0 AMB 25-2:2171 0 AMB 25-1:2171 2.80 (# 2171:25 Double Ambig) &rst ixpk= 2171, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.88, r4= 5.63, igr1=1508,1722,1723,1724,1726,1727,1728, igr2=1505,1506,1505,1506, &end # # 0 AMB 25-2:2172 101 LEU HB- 2.80 (# 2172:25 Single Ambig) &rst ixpk= 2172, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.35, r4= 5.10, igr1=1508,1722,1723,1724,1726,1727,1728, igr2=1505,1506, &end # # 118 GLN HB+ 101 LEU HG 3.50 (# 2174:25 Unique 2.53, 3.61 A) &rst ixpk= 2174, nxpk= 25, iat= -1,1508, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1767,1768, &end # # 99 TRP HB+ 101 LEU HG 5.50 (# 2175:25 Unique 3.60, 4.87 A) &rst ixpk= 2175, nxpk= 25, iat= -1,1508, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1464,1465, &end # # 119 VAL HA 101 LEU HG 4.50 (# 2176:25 Unique 2.73, 3.05 A) &rst ixpk= 2176, nxpk= 25, iat=1782,1508, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 99 TRP HE3 101 LEU HG 5.50 (# 2177:25 Unique 4.60, 5.08 A) &rst ixpk= 2177, nxpk= 25, iat=1479,1508, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 119 VAL HN 101 LEU HG 4.50 (# 2178:25 Unique 3.45, 3.89 A) &rst ixpk= 2178, nxpk= 25, iat=1780,1508, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 102 GLU HN 101 LEU MDX 4.50 (# 2179:25 Unique 2.06, 4.54 A) &rst ixpk= 2179, nxpk= 25, iat=1520, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1510,1511,1512,1514,1515,1516, &end # # 118 GLN HB+ 101 LEU MDX 3.50 (# 2180:25 Unique 2.21, 4.28 A) &rst ixpk= 2180, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1767,1768, igr2=1510,1511,1512,1514,1515,1516, &end # # 122 ARG HD- 101 LEU MDX 4.50 (# 2181:25 Unique 2.14, 4.28 A) &rst ixpk= 2181, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1843,1844, igr2=1510,1511,1512,1514,1515,1516, &end # # 118 GLN HB- 101 LEU MDX 2.80 (# 2182:25 Unique 2.21, 4.28 A) &rst ixpk= 2182, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1767,1768, igr2=1510,1511,1512,1514,1515,1516, &end # # 122 ARG HG+ 101 LEU MDX 3.50 (# 2183:25 Unique 2.59, 5.05 A) &rst ixpk= 2183, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1840,1841, igr2=1510,1511,1512,1514,1515,1516, &end # # 102 GLU HB- 102 GLU HA 2.80 (# 2184:25 Unique 2.56, 2.82 A) &rst ixpk= 2184, nxpk= 25, iat= -1,1522, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1524,1525, &end # # 103 ASP HB- 102 GLU HA 4.50 (# 2185:25 Unique 3.92, 4.38 A) &rst ixpk= 2185, nxpk= 25, iat= -1,1522, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1539,1540, &end # # 103 ASP HB+ 102 GLU HA 4.50 (# 2186:25 Unique 3.92, 4.38 A) &rst ixpk= 2186, nxpk= 25, iat= -1,1522, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1539,1540, &end # # 102 GLU HN 102 GLU HA 2.80 (# 2187:25 Unique 2.19, 2.74 A) &rst ixpk= 2187, nxpk= 25, iat=1520,1522, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 102 GLU HN 102 GLU HB+ 2.80 (# 2188:25 Unique 2.05, 2.96 A) &rst ixpk= 2188, nxpk= 25, iat=1520, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1524,1525, &end # # 102 GLU HN 102 GLU HB- 3.50 (# 2189:25 Unique 2.05, 2.96 A) &rst ixpk= 2189, nxpk= 25, iat=1520, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1524,1525, &end # # 103 ASP HN 102 GLU HB+ 3.50 (# 2190:25 Unique 2.26, 3.40 A) &rst ixpk= 2190, nxpk= 25, iat=1535, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1524,1525, &end # # 103 ASP HN 102 GLU HB- 4.50 (# 2191:25 Unique 2.26, 3.40 A) &rst ixpk= 2191, nxpk= 25, iat=1535, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1524,1525, &end # # 0 AMB 25-2:2193 102 GLU HB- 2.80 (# 2193:25 Single Ambig) &rst ixpk= 2193, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1522,1548,1549, igr2=1524,1525, &end # # 115 VAL MGX 102 GLU HB- 2.80 (# 2194:25 Unique 1.99, 3.86 A) &rst ixpk= 2194, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1722,1723,1724,1726,1727,1728, igr2=1524,1525, &end # # 111 VAL MGX 102 GLU HG+ 4.50 (# 2195:25 Unique 3.00, 7.00 A) &rst ixpk= 2195, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1648,1649,1650,1652,1653,1654, igr2=1527,1528, &end # # 121 GLU HN 121 GLU HG+ 3.50 (# 2197:25 Unique 2.04, 2.82 A) &rst ixpk= 2197, nxpk= 25, iat=1818, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1825,1826, &end # # 103 ASP HN 102 GLU HG+ 3.50 (# 2198:25 Unique 3.55, 4.14 A) &rst ixpk= 2198, nxpk= 25, iat=1535, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1527,1528, &end # # 102 GLU HN 102 GLU HG+ 3.50 (# 2199:25 Unique 2.32, 3.10 A) &rst ixpk= 2199, nxpk= 25, iat=1520, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1527,1528, &end # # 103 ASP HN 103 ASP HA 3.50 (# 2200:25 Unique 2.84, 2.93 A) &rst ixpk= 2200, nxpk= 25, iat=1535,1537, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2202 103 ASP HA 4.50 (# 2202:25 Single Ambig) &rst ixpk= 2202, nxpk= 25, iat= -1,1537, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1557, 229, &end # # 103 ASP HB+ 103 ASP HA 3.50 (# 2203:25 Unique 2.30, 2.70 A) &rst ixpk= 2203, nxpk= 25, iat= -1,1537, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1539,1540, &end # # 103 ASP HB- 103 ASP HA 3.50 (# 2204:25 Unique 2.30, 2.70 A) &rst ixpk= 2204, nxpk= 25, iat= -1,1537, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1539,1540, &end # # 10 ARG HB- 103 ASP HA 4.50 (# 2205:25 Unique 3.89, 4.81 A) &rst ixpk= 2205, nxpk= 25, iat= -1,1537, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 171, 172, &end # # 10 ARG HG+ 103 ASP HA 4.50 (# 2206:25 Unique 3.34, 5.17 A) &rst ixpk= 2206, nxpk= 25, iat= -1,1537, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 174, 175, &end # # 104 PRO HG+ 103 ASP HA 4.50 (# 2207:25 Unique 3.76, 4.13 A) &rst ixpk= 2207, nxpk= 25, iat= -1,1537, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1551,1552, &end # # 0 AMB 25-2:2208 103 ASP HA 4.50 (# 2208:25 Single Ambig) &rst ixpk= 2208, nxpk= 25, iat= -1,1537, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1722,1723,1724,1726,1727,1728,1722,1723,1724,1726, 1727,1728, &end # # 103 ASP HA 103 ASP HB+ 3.50 (# 2209:25 Unique 2.30, 2.70 A) &rst ixpk= 2209, nxpk= 25, iat=1537, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1539,1540, &end # # 103 ASP HA 103 ASP HB- 3.50 (# 2210:25 Unique 2.30, 2.70 A) &rst ixpk= 2210, nxpk= 25, iat=1537, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1539,1540, &end # # 103 ASP HN 103 ASP HB+ 2.80 (# 2211:25 Unique 2.16, 2.64 A) &rst ixpk= 2211, nxpk= 25, iat=1535, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1539,1540, &end # # 103 ASP HN 103 ASP HB- 3.50 (# 2212:25 Unique 2.16, 2.64 A) &rst ixpk= 2212, nxpk= 25, iat=1535, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1539,1540, &end # # 107 GLN HE2+ 104 PRO HA 3.50 (# 2213:25 Unique 2.47, 4.29 A) &rst ixpk= 2213, nxpk= 25, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1592,1593, &end # # 107 GLN HG+ 104 PRO HA 2.80 (# 2214:25 Unique 1.99, 2.62 A) &rst ixpk= 2214, nxpk= 25, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1587,1588, &end # # 0 AMB 25-2:2215 104 PRO HA 2.80 (# 2215:25 Single Ambig) &rst ixpk= 2215, nxpk= 25, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1587,1588,1584,1585, &end # # 104 PRO HB+ 104 PRO HA 2.80 (# 2216:25 Unique 2.26, 2.63 A) &rst ixpk= 2216, nxpk= 25, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1554,1555, &end # # 111 VAL MGX 104 PRO HA 3.50 (# 2217:25 Unique 2.48, 5.10 A) &rst ixpk= 2217, nxpk= 25, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1648,1649,1650,1652,1653,1654, &end # # 18 ALA MB 15 SER HA 3.50 (# 2218:25 Unique 2.47, 3.35 A) &rst ixpk= 2218, nxpk= 25, iat= -1, 253, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 300, 301, 302, &end # # 104 PRO HB- 104 PRO HA 3.50 (# 2219:25 Unique 2.26, 2.63 A) &rst ixpk= 2219, nxpk= 25, iat= -1,1557, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1554,1555, &end # # 112 PHE HA 104 PRO HB+ 4.50 (# 2222:25 Unique 2.89, 4.10 A) &rst ixpk= 2222, nxpk= 25, iat=1660, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1554,1555, &end # # 104 PRO HA 104 PRO HB+ 3.50 (# 2223:25 Unique 2.26, 2.63 A) &rst ixpk= 2223, nxpk= 25, iat=1557, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1554,1555, &end # # 112 PHE HA 104 PRO HB- 4.50 (# 2224:25 Unique 2.89, 4.10 A) &rst ixpk= 2224, nxpk= 25, iat=1660, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1554,1555, &end # # 104 PRO HA 104 PRO HB- 3.50 (# 2225:25 Unique 2.26, 2.63 A) &rst ixpk= 2225, nxpk= 25, iat=1557, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1554,1555, &end # # 104 PRO HD+ 104 PRO HG+ 3.50 (# 2227:25 Unique 2.20, 2.57 A) &rst ixpk= 2227, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1548,1549, igr2=1551,1552, &end # # 104 PRO HD+ 104 PRO HG- 3.50 (# 2228:25 Unique 2.20, 2.57 A) &rst ixpk= 2228, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1548,1549, igr2=1551,1552, &end # # 104 PRO HD- 104 PRO HG+ 3.50 (# 2229:25 Unique 2.20, 2.57 A) &rst ixpk= 2229, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1548,1549, igr2=1551,1552, &end # # 104 PRO HD- 104 PRO HG- 3.50 (# 2230:25 Unique 2.20, 2.57 A) &rst ixpk= 2230, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1548,1549, igr2=1551,1552, &end # # 104 PRO HB- 104 PRO HG+ 3.50 (# 2231:25 Unique 2.37, 2.65 A) &rst ixpk= 2231, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1554,1555, igr2=1551,1552, &end # # 104 PRO HB- 104 PRO HG- 3.50 (# 2232:25 Unique 2.37, 2.65 A) &rst ixpk= 2232, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1554,1555, igr2=1551,1552, &end # # 0 AMB 25-2:2233 0 AMB 25-1:2233 3.50 (# 2233:25 Double Ambig) &rst ixpk= 2233, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.67, r4= 7.42, igr1=1722,1723,1724,1726,1727,1728,1722,1723,1724,1726, 1727,1728, igr2=1548,1549,1548,1549, &end # # 104 PRO HG- 104 PRO HD+ 3.50 (# 2234:25 Unique 2.20, 2.57 A) &rst ixpk= 2234, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1551,1552, igr2=1548,1549, &end # # 115 VAL MGY 104 PRO HD- 3.50 (# 2235:25 Unique 3.45, 5.65 A) &rst ixpk= 2235, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1722,1723,1724,1726,1727,1728, igr2=1548,1549, &end # # 104 PRO HG- 104 PRO HD- 3.50 (# 2236:25 Unique 2.20, 2.57 A) &rst ixpk= 2236, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1551,1552, igr2=1548,1549, &end # # 10 ARG HB- 104 PRO HD+ 4.50 (# 2237:25 Unique 2.87, 4.68 A) &rst ixpk= 2237, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 171, 172, igr2=1548,1549, &end # # 0 AMB 25-2:2238 0 AMB 25-1:2238 5.50 (# 2238:25 Double Ambig) &rst ixpk= 2238, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.73, r4= 9.48, igr1= 174, 175,1524,1525, igr2=1548,1549,1548,1549, &end # # 0 AMB 25-2:2239 104 PRO HD- 5.50 (# 2239:25 Single Ambig) &rst ixpk= 2239, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1= 174, 175,1524,1525, igr2=1548,1549, &end # # 10 ARG HB- 104 PRO HD- 4.50 (# 2240:25 Unique 2.87, 4.68 A) &rst ixpk= 2240, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 171, 172, igr2=1548,1549, &end # # 103 ASP HA 104 PRO HD+ 3.50 (# 2241:25 Unique 1.90, 2.46 A) &rst ixpk= 2241, nxpk= 25, iat=1537, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1548,1549, &end # # 103 ASP HA 104 PRO HD- 2.80 (# 2242:25 Unique 1.90, 2.46 A) &rst ixpk= 2242, nxpk= 25, iat=1537, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1548,1549, &end # # 105 ASP HN 104 PRO HD- 4.50 (# 2245:25 Unique 2.39, 3.66 A) &rst ixpk= 2245, nxpk= 25, iat=1561, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1548,1549, &end # # 105 ASP HN 105 ASP HA 3.50 (# 2246:25 Unique 2.42, 2.71 A) &rst ixpk= 2246, nxpk= 25, iat=1561,1563, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2247 105 ASP HA 4.50 (# 2247:25 Single Ambig) &rst ixpk= 2247, nxpk= 25, iat= -1,1563, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1575,1576,1557, &end # # 0 AMB 25-2:2249 0 AMB 25-1:2249 3.50 (# 2249:25 Double Ambig) &rst ixpk= 2249, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1068,1548,1549, igr2= 56, 57,1565,1566, &end # # 105 ASP HA 105 ASP HB- 3.50 (# 2250:25 Unique 2.43, 2.76 A) &rst ixpk= 2250, nxpk= 25, iat=1563, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1565,1566, &end # # 105 ASP HN 105 ASP HB+ 2.80 (# 2251:25 Unique 2.27, 2.58 A) &rst ixpk= 2251, nxpk= 25, iat=1561, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1565,1566, &end # # 105 ASP HN 105 ASP HB- 2.80 (# 2252:25 Unique 2.27, 2.58 A) &rst ixpk= 2252, nxpk= 25, iat=1561, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1565,1566, &end # # 106 GLY HN 106 GLY HA+ 3.50 (# 2253:25 Unique 2.25, 2.52 A) &rst ixpk= 2253, nxpk= 25, iat=1573, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1575,1576, &end # # 106 GLY HN 106 GLY HA- 3.50 (# 2254:25 Unique 2.25, 2.52 A) &rst ixpk= 2254, nxpk= 25, iat=1573, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1575,1576, &end # # 107 GLN HN 106 GLY HA- 4.50 (# 2255:25 Unique 2.58, 3.26 A) &rst ixpk= 2255, nxpk= 25, iat=1580, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1575,1576, &end # # 0 AMB 25-2:2260 108 SER HA 4.50 (# 2260:25 Single Ambig) &rst ixpk= 2260, nxpk= 25, iat= -1,1599, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1615,1612,1613, &end # # 107 GLN HB+ 108 SER HA 4.50 (# 2261:25 Unique 4.31, 4.92 A) &rst ixpk= 2261, nxpk= 25, iat= -1,1599, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1584,1585, &end # # 108 SER HB- 108 SER HA 3.50 (# 2262:25 Unique 2.37, 2.67 A) &rst ixpk= 2262, nxpk= 25, iat= -1,1599, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1601,1602, &end # # 108 SER HN 108 SER HA 3.50 (# 2264:25 Unique 2.88, 2.90 A) &rst ixpk= 2264, nxpk= 25, iat=1597,1599, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 109 LEU HN 108 SER HB+ 4.50 (# 2265:25 Unique 2.44, 3.16 A) &rst ixpk= 2265, nxpk= 25, iat=1608, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1601,1602, &end # # 108 SER HN 108 SER HB+ 3.50 (# 2266:25 Unique 2.45, 3.09 A) &rst ixpk= 2266, nxpk= 25, iat=1597, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1601,1602, &end # # 0 AMB 25-2:2268 0 AMB 25-1:2268 4.50 (# 2268:25 Double Ambig) &rst ixpk= 2268, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1=1631,1632,1584,1585, igr2=1601,1602,1601,1602, &end # # 0 AMB 25-2:2269 0 AMB 25-1:2269 4.50 (# 2269:25 Double Ambig) &rst ixpk= 2269, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1612,1613,1615, igr2=1601,1602,1601,1602, &end # # 32 VAL MGY 23 LYS HA 2.80 (# 2270:25 Unique 2.17, 3.89 A) &rst ixpk= 2270, nxpk= 25, iat= -1, 360, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 494, 495, 496, 498, 499, 500, &end # # 112 PHE HB+ 109 LEU HA 2.80 (# 2271:25 Unique 2.26, 3.20 A) &rst ixpk= 2271, nxpk= 25, iat= -1,1610, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1662,1663, &end # # 112 PHE HB- 109 LEU HA 3.50 (# 2272:25 Unique 2.26, 3.20 A) &rst ixpk= 2272, nxpk= 25, iat= -1,1610, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1662,1663, &end # # 112 PHE HN 109 LEU HA 3.50 (# 2274:25 Unique 3.12, 3.27 A) &rst ixpk= 2274, nxpk= 25, iat=1658,1610, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 109 LEU HN 109 LEU HB+ 3.50 (# 2275:25 Unique 2.45, 3.05 A) &rst ixpk= 2275, nxpk= 25, iat=1608, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1612,1613, &end # # 109 LEU HN 109 LEU HB- 4.50 (# 2276:25 Unique 2.45, 3.05 A) &rst ixpk= 2276, nxpk= 25, iat=1608, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1612,1613, &end # # 110 GLU HN 109 LEU HB+ 4.50 (# 2277:25 Unique 2.76, 3.32 A) &rst ixpk= 2277, nxpk= 25, iat=1627, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1612,1613, &end # # 110 GLU HN 109 LEU HB- 5.50 (# 2278:25 Unique 2.76, 3.32 A) &rst ixpk= 2278, nxpk= 25, iat=1627, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1612,1613, &end # # 0 AMB 25-2:2280 0 AMB 25-1:2280 4.50 (# 2280:25 Double Ambig) &rst ixpk= 2280, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1601,1602,1599, 729, igr2=1612,1613,1612,1613,1612,1613, &end # # 109 LEU HA 109 LEU HB+ 3.50 (# 2281:25 Unique 2.46, 2.77 A) &rst ixpk= 2281, nxpk= 25, iat=1610, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1612,1613, &end # # 109 LEU HA 109 LEU HB- 3.50 (# 2282:25 Unique 2.46, 2.77 A) &rst ixpk= 2282, nxpk= 25, iat=1610, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1612,1613, &end # # 109 LEU MDY 109 LEU HB- 3.50 (# 2284:25 Unique 2.41, 3.37 A) &rst ixpk= 2284, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1617,1618,1619,1621,1622,1623, igr2=1612,1613, &end # # 109 LEU HA 109 LEU HG 3.50 (# 2285:25 Unique 3.26, 3.31 A) &rst ixpk= 2285, nxpk= 25, iat=1610,1615, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 108 SER HA 109 LEU HG 5.50 (# 2286:25 Unique 4.03, 4.20 A) &rst ixpk= 2286, nxpk= 25, iat=1599,1615, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 109 LEU HN 109 LEU HG 3.50 (# 2287:25 Unique 2.34, 2.47 A) &rst ixpk= 2287, nxpk= 25, iat=1608,1615, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 49 MET HG+ 109 LEU MDY 3.50 (# 2288:25 Unique 2.88, 5.16 A) &rst ixpk= 2288, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 734, 735, igr2=1617,1618,1619,1621,1622,1623, &end # # 112 PHE HB+ 109 LEU MDY 3.50 (# 2289:25 Unique 3.64, 5.94 A) &rst ixpk= 2289, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1662,1663, igr2=1617,1618,1619,1621,1622,1623, &end # # 108 SER HA 109 LEU MDY 4.50 (# 2290:25 Unique 3.96, 5.99 A) &rst ixpk= 2290, nxpk= 25, iat=1599, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1617,1618,1619,1621,1622,1623, &end # # 112 PHE HD 109 LEU MDY 4.50 (# 2291:25 Unique 3.58, 6.79 A) &rst ixpk= 2291, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1666,1674, igr2=1617,1618,1619,1621,1622,1623, &end # # 0 AMB 25-2:2292 110 GLU HA 2.80 (# 2292:25 Single Ambig) &rst ixpk= 2292, nxpk= 25, iat= -1,1629, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1627,1702, &end # # 0 AMB 25-2:2294 110 GLU HB- 2.80 (# 2294:25 Single Ambig) &rst ixpk= 2294, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1629,1601,1602, igr2=1631,1632, &end # # 0 AMB 25-2:2295 0 AMB 25-1:2295 2.80 (# 2295:25 Double Ambig) &rst ixpk= 2295, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1629,1601,1602, igr2=1631,1632,1631,1632, &end # # 111 VAL HN 110 GLU HB- 3.50 (# 2296:25 Unique 2.38, 3.11 A) &rst ixpk= 2296, nxpk= 25, iat=1642, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1631,1632, &end # # 111 VAL HN 110 GLU HB+ 3.50 (# 2297:25 Unique 2.38, 3.11 A) &rst ixpk= 2297, nxpk= 25, iat=1642, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1631,1632, &end # # 52 GLU HN 52 GLU HG- 2.80 (# 2299:25 Unique 2.49, 3.01 A) &rst ixpk= 2299, nxpk= 25, iat= 776, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 783, 784, &end # # 113 ARG HD+ 110 GLU HG+ 3.50 (# 2301:25 Unique 3.64, 5.14 A) &rst ixpk= 2301, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1688,1689, igr2=1634,1635, &end # # 0 AMB 25-2:2302 111 VAL HA 4.50 (# 2302:25 Single Ambig) &rst ixpk= 2302, nxpk= 25, iat= -1,1644, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1631,1632,1584,1585,1587,1588, &end # # 111 VAL HB 111 VAL HA 3.50 (# 2303:25 Unique 3.02, 3.03 A) &rst ixpk= 2303, nxpk= 25, iat=1646,1644, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 110 GLU HG+ 111 VAL HA 5.50 (# 2304:25 Unique 6.14, 6.31 A) &rst ixpk= 2304, nxpk= 25, iat= -1,1644, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1634,1635, &end # # 111 VAL HN 111 VAL HA 3.50 (# 2305:25 Unique 2.87, 2.88 A) &rst ixpk= 2305, nxpk= 25, iat=1642,1644, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 112 PHE HN 111 VAL HA 4.50 (# 2306:25 Unique 3.58, 3.61 A) &rst ixpk= 2306, nxpk= 25, iat=1658,1644, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 114 THR HN 111 VAL HA 3.50 (# 2307:25 Unique 2.89, 3.06 A) &rst ixpk= 2307, nxpk= 25, iat=1702,1644, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 115 VAL HN 111 VAL HA 4.50 (# 2308:25 Unique 3.54, 3.60 A) &rst ixpk= 2308, nxpk= 25, iat=1716,1644, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 108 SER HN 111 VAL HB 3.50 (# 2309:25 Unique 3.15, 3.41 A) &rst ixpk= 2309, nxpk= 25, iat=1597,1646, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 112 PHE HN 111 VAL HB 3.50 (# 2310:25 Unique 2.70, 2.83 A) &rst ixpk= 2310, nxpk= 25, iat=1658,1646, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 68 PHE HD 35 CYS HB- 4.50 (# 2311:25 Unique 2.29, 4.23 A) &rst ixpk= 2311, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1006,1014, igr2= 533, 534, &end # # 0 AMB 25-2:2313 0 AMB 25-1:2313 2.80 (# 2313:25 Double Ambig) &rst ixpk= 2313, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1859,1557, igr2=1861,1646, &end # # 104 PRO HA 111 VAL MGX 3.50 (# 2315:25 Unique 2.48, 5.10 A) &rst ixpk= 2315, nxpk= 25, iat=1557, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1648,1649,1650,1652,1653,1654, &end # # 114 THR HB 111 VAL MGX 4.50 (# 2316:25 Unique 3.43, 4.86 A) &rst ixpk= 2316, nxpk= 25, iat=1706, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1648,1649,1650,1652,1653,1654, &end # # 111 VAL HN 111 VAL MGX 5.50 (# 2317:25 Unique 2.14, 3.87 A) &rst ixpk= 2317, nxpk= 25, iat=1642, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1648,1649,1650,1652,1653,1654, &end # # 107 GLN HE2+ 111 VAL MGX 5.50 (# 2318:25 Unique 2.20, 3.96 A) &rst ixpk= 2318, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1592,1593, igr2=1648,1649,1650,1652,1653,1654, &end # # 0 AMB 25-2:2320 119 VAL MGX 4.50 (# 2320:25 Single Ambig) &rst ixpk= 2320, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1833, 340, igr2=1786,1787,1788,1790,1791,1792, &end # # 21 PHE HD 119 VAL MGX 2.80 (# 2321:25 Unique 2.25, 6.44 A) &rst ixpk= 2321, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 336, 344, igr2=1786,1787,1788,1790,1791,1792, &end # # 119 VAL HA 119 VAL MGX 3.50 (# 2323:25 Unique 2.51, 3.18 A) &rst ixpk= 2323, nxpk= 25, iat=1782, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1786,1787,1788,1790,1791,1792, &end # # 104 PRO HB- 112 PHE HA 3.50 (# 2324:25 Unique 2.89, 4.10 A) &rst ixpk= 2324, nxpk= 25, iat= -1,1660, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1554,1555, &end # # 111 VAL MGX 112 PHE HA 4.50 (# 2325:25 Unique 3.74, 5.87 A) &rst ixpk= 2325, nxpk= 25, iat= -1,1660, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1648,1649,1650,1652,1653,1654, &end # # 0 AMB 25-2:2326 112 PHE HA 3.50 (# 2326:25 Single Ambig) &rst ixpk= 2326, nxpk= 25, iat= -1,1660, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1722,1723,1724,1726,1727,1728,1554,1555, &end # # 104 PRO HG- 112 PHE HA 4.50 (# 2327:25 Unique 3.96, 4.76 A) &rst ixpk= 2327, nxpk= 25, iat= -1,1660, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1551,1552, &end # # 112 PHE HB- 112 PHE HA 3.50 (# 2329:25 Unique 2.53, 2.82 A) &rst ixpk= 2329, nxpk= 25, iat= -1,1660, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1662,1663, &end # # 112 PHE HB+ 112 PHE HA 3.50 (# 2330:25 Unique 2.53, 2.82 A) &rst ixpk= 2330, nxpk= 25, iat= -1,1660, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1662,1663, &end # # 112 PHE HD 112 PHE HA 3.50 (# 2331:25 Unique 2.77, 3.51 A) &rst ixpk= 2331, nxpk= 25, iat= -1,1660, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1666,1674, &end # # 112 PHE HN 112 PHE HA 3.50 (# 2332:25 Unique 2.79, 2.83 A) &rst ixpk= 2332, nxpk= 25, iat=1658,1660, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2333 112 PHE HA 3.50 (# 2333:25 Single Ambig) &rst ixpk= 2333, nxpk= 25, iat= -1,1660, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1678,1732, &end # # 113 ARG HN 112 PHE HB+ 3.50 (# 2334:25 Unique 2.57, 2.98 A) &rst ixpk= 2334, nxpk= 25, iat=1678, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1662,1663, &end # # 113 ARG HN 112 PHE HB- 3.50 (# 2335:25 Unique 2.57, 2.98 A) &rst ixpk= 2335, nxpk= 25, iat=1678, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1662,1663, &end # # 112 PHE HN 112 PHE HB- 3.50 (# 2336:25 Unique 2.19, 2.98 A) &rst ixpk= 2336, nxpk= 25, iat=1658, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1662,1663, &end # # 112 PHE HN 112 PHE HB+ 3.50 (# 2337:25 Unique 2.19, 2.98 A) &rst ixpk= 2337, nxpk= 25, iat=1658, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1662,1663, &end # # 112 PHE HD 112 PHE HB+ 3.50 (# 2338:25 Unique 2.28, 3.08 A) &rst ixpk= 2338, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1666,1674, igr2=1662,1663, &end # # 109 LEU HA 112 PHE HB+ 3.50 (# 2339:25 Unique 2.26, 3.20 A) &rst ixpk= 2339, nxpk= 25, iat=1610, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1662,1663, &end # # 109 LEU HA 112 PHE HB- 3.50 (# 2340:25 Unique 2.26, 3.20 A) &rst ixpk= 2340, nxpk= 25, iat=1610, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1662,1663, &end # # 112 PHE HA 112 PHE HB+ 3.50 (# 2341:25 Unique 2.53, 2.82 A) &rst ixpk= 2341, nxpk= 25, iat=1660, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1662,1663, &end # # 112 PHE HA 112 PHE HB- 3.50 (# 2342:25 Unique 2.53, 2.82 A) &rst ixpk= 2342, nxpk= 25, iat=1660, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1662,1663, &end # # 49 MET HG+ 112 PHE HB+ 3.50 (# 2343:25 Unique 2.04, 3.13 A) &rst ixpk= 2343, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 734, 735, igr2=1662,1663, &end # # 49 MET HG+ 112 PHE HB- 2.80 (# 2344:25 Unique 2.04, 3.13 A) &rst ixpk= 2344, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 734, 735, igr2=1662,1663, &end # # 49 MET HB+ 112 PHE HB- 4.50 (# 2345:25 Unique 2.77, 4.00 A) &rst ixpk= 2345, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 731, 732, igr2=1662,1663, &end # # 49 MET ME 112 PHE HB+ 3.50 (# 2346:25 Unique 4.02, 4.96 A) &rst ixpk= 2346, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 738, 739, 740, igr2=1662,1663, &end # # 109 LEU MDY 112 PHE HB+ 4.50 (# 2347:25 Unique 3.64, 5.94 A) &rst ixpk= 2347, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1617,1618,1619,1621,1622,1623, igr2=1662,1663, &end # # 109 LEU MDY 112 PHE HB- 5.50 (# 2348:25 Unique 3.64, 5.94 A) &rst ixpk= 2348, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1617,1618,1619,1621,1622,1623, igr2=1662,1663, &end # # 45 THR MG2 112 PHE HB+ 4.50 (# 2349:25 Unique 3.26, 4.91 A) &rst ixpk= 2349, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 680, 681, 682, igr2=1662,1663, &end # # 45 THR MG2 112 PHE HB- 5.50 (# 2350:25 Unique 3.26, 4.91 A) &rst ixpk= 2350, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 680, 681, 682, igr2=1662,1663, &end # # 113 ARG HG+ 113 ARG HA 3.50 (# 2351:25 Unique 2.62, 3.09 A) &rst ixpk= 2351, nxpk= 25, iat= -1,1680, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1685,1686, &end # # 116 ARG HB+ 113 ARG HA 2.80 (# 2352:25 Unique 2.87, 3.65 A) &rst ixpk= 2352, nxpk= 25, iat= -1,1680, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1736,1737, &end # # 0 AMB 25-2:2353 0 AMB 25-1:2353 2.80 (# 2353:25 Double Ambig) &rst ixpk= 2353, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1=1873,1678, igr2=1877,1878,1682,1683, &end # # 114 THR HN 113 ARG HB+ 3.50 (# 2354:25 Unique 2.43, 3.22 A) &rst ixpk= 2354, nxpk= 25, iat=1702, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1682,1683, &end # # 113 ARG HD+ 113 ARG HB+ 2.80 (# 2355:25 Unique 2.39, 2.94 A) &rst ixpk= 2355, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1688,1689, igr2=1682,1683, &end # # 113 ARG HG+ 113 ARG HB+ 2.80 (# 2356:25 Unique 2.20, 2.76 A) &rst ixpk= 2356, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1685,1686, igr2=1682,1683, &end # # 0 AMB 25-2:2357 114 THR HA 3.50 (# 2357:25 Single Ambig) &rst ixpk= 2357, nxpk= 25, iat= -1,1704, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1739,1740,1682,1683,1767,1768, &end # # 114 THR HB 114 THR HA 3.50 (# 2358:25 Unique 3.05, 3.05 A) &rst ixpk= 2358, nxpk= 25, iat=1706,1704, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2360 114 THR HA 4.50 (# 2360:25 Single Ambig) &rst ixpk= 2360, nxpk= 25, iat= -1,1704, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1756,1763, &end # # 114 THR HN 114 THR HA 3.50 (# 2361:25 Unique 2.83, 2.86 A) &rst ixpk= 2361, nxpk= 25, iat=1702,1704, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 115 VAL HN 114 THR HA 4.50 (# 2362:25 Unique 3.56, 3.59 A) &rst ixpk= 2362, nxpk= 25, iat=1716,1704, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 115 VAL HN 114 THR HB 3.50 (# 2363:25 Unique 2.71, 2.77 A) &rst ixpk= 2363, nxpk= 25, iat=1716,1706, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 114 THR HN 114 THR HB 3.50 (# 2364:25 Unique 2.44, 2.50 A) &rst ixpk= 2364, nxpk= 25, iat=1702,1706, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 114 THR HA 114 THR HB 3.50 (# 2366:25 Unique 3.05, 3.05 A) &rst ixpk= 2366, nxpk= 25, iat=1704,1706, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 111 VAL HA 114 THR HB 2.80 (# 2367:25 Unique 2.25, 2.43 A) &rst ixpk= 2367, nxpk= 25, iat=1644,1706, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2368 114 THR HB 5.50 (# 2368:25 Single Ambig) &rst ixpk= 2368, nxpk= 25, iat= -1,1706, r1= 0.00, r2= 1.80, r3= 7.19, r4= 7.94, igr1=1682,1683,1720,1767,1768, &end # # 115 VAL MGY 114 THR HB 3.50 (# 2369:25 Unique 3.40, 5.68 A) &rst ixpk= 2369, nxpk= 25, iat= -1,1706, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1722,1723,1724,1726,1727,1728, &end # # 111 VAL MGX 114 THR HB 4.50 (# 2370:25 Unique 3.43, 4.86 A) &rst ixpk= 2370, nxpk= 25, iat= -1,1706, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1648,1649,1650,1652,1653,1654, &end # # 118 GLN HG- 114 THR MG2 3.50 (# 2372:25 Unique 2.48, 4.31 A) &rst ixpk= 2372, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1770,1771, igr2=1708,1709,1710, &end # # 118 GLN HG+ 114 THR MG2 3.50 (# 2373:25 Unique 2.48, 4.31 A) &rst ixpk= 2373, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1770,1771, igr2=1708,1709,1710, &end # # 102 GLU HB+ 114 THR MG2 5.50 (# 2374:25 Unique 4.77, 6.79 A) &rst ixpk= 2374, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1524,1525, igr2=1708,1709,1710, &end # # 110 GLU HB+ 114 THR MG2 5.50 (# 2375:25 Unique 6.05, 7.34 A) &rst ixpk= 2375, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1631,1632, igr2=1708,1709,1710, &end # # 111 VAL HA 114 THR MG2 4.50 (# 2376:25 Unique 4.26, 4.87 A) &rst ixpk= 2376, nxpk= 25, iat=1644, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1708,1709,1710, &end # # 118 GLN HE2+ 114 THR MG2 3.50 (# 2377:25 Unique 2.23, 3.81 A) &rst ixpk= 2377, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1775,1776, igr2=1708,1709,1710, &end # # 0 AMB 25-2:2379 115 VAL HA 3.50 (# 2379:25 Single Ambig) &rst ixpk= 2379, nxpk= 25, iat= -1,1718, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1763,1756, &end # # 118 GLN HB+ 115 VAL HA 3.50 (# 2380:25 Unique 2.74, 3.79 A) &rst ixpk= 2380, nxpk= 25, iat= -1,1718, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1767,1768, &end # # 102 GLU HB+ 115 VAL HA 3.50 (# 2382:25 Unique 3.19, 4.37 A) &rst ixpk= 2382, nxpk= 25, iat= -1,1718, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1524,1525, &end # # 114 THR MG2 115 VAL HA 3.50 (# 2383:25 Unique 3.59, 4.69 A) &rst ixpk= 2383, nxpk= 25, iat= -1,1718, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1708,1709,1710, &end # # 0 AMB 25-2:2384 0 AMB 25-1:2384 4.50 (# 2384:25 Double Ambig) &rst ixpk= 2384, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=1551,1552,1354,1355,1356, igr2=1720,1286,1287, &end # # 116 ARG HN 115 VAL HB 2.80 (# 2385:25 Unique 2.45, 2.71 A) &rst ixpk= 2385, nxpk= 25, iat=1732,1720, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 104 PRO HD+ 115 VAL MGX 3.50 (# 2386:25 Unique 3.45, 5.65 A) &rst ixpk= 2386, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1548,1549, igr2=1722,1723,1724,1726,1727,1728, &end # # 0 AMB 25-2:2387 115 VAL MGX 3.50 (# 2387:25 Single Ambig) &rst ixpk= 2387, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1767,1768,1784, igr2=1722,1723,1724,1726,1727,1728, &end # # 102 GLU HG+ 115 VAL MGX 3.50 (# 2388:25 Unique 2.44, 5.77 A) &rst ixpk= 2388, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1527,1528, igr2=1722,1723,1724,1726,1727,1728, &end # # 102 GLU HG+ 115 VAL MGY 3.50 (# 2389:25 Unique 2.44, 5.77 A) &rst ixpk= 2389, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1527,1528, igr2=1722,1723,1724,1726,1727,1728, &end # # 104 PRO HD+ 115 VAL MGY 3.50 (# 2390:25 Unique 3.45, 5.65 A) &rst ixpk= 2390, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1548,1549, igr2=1722,1723,1724,1726,1727,1728, &end # # 114 THR HB 115 VAL MGY 4.50 (# 2391:25 Unique 3.40, 5.68 A) &rst ixpk= 2391, nxpk= 25, iat=1706, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1722,1723,1724,1726,1727,1728, &end # # 115 VAL HA 115 VAL MGY 2.80 (# 2392:25 Unique 2.28, 3.15 A) &rst ixpk= 2392, nxpk= 25, iat=1718, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1722,1723,1724,1726,1727,1728, &end # # 0 AMB 25-2:2394 115 VAL MGY 4.50 (# 2394:25 Single Ambig) &rst ixpk= 2394, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1520,1780, igr2=1722,1723,1724,1726,1727,1728, &end # # 116 ARG HN 116 ARG HA 3.50 (# 2395:25 Unique 2.74, 2.79 A) &rst ixpk= 2395, nxpk= 25, iat=1732,1734, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 21 PHE HE 116 ARG HA 4.50 (# 2396:25 Unique 2.37, 4.72 A) &rst ixpk= 2396, nxpk= 25, iat= -1,1734, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 338, 342, &end # # 119 VAL HB 116 ARG HA 2.80 (# 2397:25 Unique 2.55, 2.72 A) &rst ixpk= 2397, nxpk= 25, iat=1784,1734, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 0 AMB 25-2:2398 116 ARG HA 2.80 (# 2398:25 Single Ambig) &rst ixpk= 2398, nxpk= 25, iat= -1,1734, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1739,1740, 283, 284, &end # # 0 AMB 25-2:2399 116 ARG HA 3.50 (# 2399:25 Single Ambig) &rst ixpk= 2399, nxpk= 25, iat= -1,1734, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1722,1723,1724,1726,1727,1728,1722,1723,1724,1726, 1727,1728, &end # # 119 VAL MGY 116 ARG HA 3.50 (# 2400:25 Unique 3.25, 4.44 A) &rst ixpk= 2400, nxpk= 25, iat= -1,1734, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1786,1787,1788,1790,1791,1792, &end # # 113 ARG HA 116 ARG HB+ 3.50 (# 2403:25 Unique 2.87, 3.65 A) &rst ixpk= 2403, nxpk= 25, iat=1680, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1736,1737, &end # # 113 ARG HA 116 ARG HB- 3.50 (# 2404:25 Unique 2.87, 3.65 A) &rst ixpk= 2404, nxpk= 25, iat=1680, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1736,1737, &end # # 116 ARG HA 116 ARG HB- 3.50 (# 2405:25 Unique 2.18, 2.52 A) &rst ixpk= 2405, nxpk= 25, iat=1734, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1736,1737, &end # # 117 GLY HN 116 ARG HB+ 3.50 (# 2407:25 Unique 3.34, 3.85 A) &rst ixpk= 2407, nxpk= 25, iat=1756, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1736,1737, &end # # 117 GLY HN 116 ARG HB- 4.50 (# 2408:25 Unique 3.34, 3.85 A) &rst ixpk= 2408, nxpk= 25, iat=1756, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1736,1737, &end # # 116 ARG HN 116 ARG HB+ 3.50 (# 2409:25 Unique 1.96, 2.61 A) &rst ixpk= 2409, nxpk= 25, iat=1732, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1736,1737, &end # # 116 ARG HN 116 ARG HB- 3.50 (# 2410:25 Unique 1.96, 2.61 A) &rst ixpk= 2410, nxpk= 25, iat=1732, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1736,1737, &end # # 116 ARG HG- 117 GLY HA+ 4.50 (# 2411:25 Unique 3.28, 3.78 A) &rst ixpk= 2411, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1739,1740, igr2=1758,1759, &end # # 0 AMB 25-2:2412 117 GLY HA- 5.50 (# 2412:25 Single Ambig) &rst ixpk= 2412, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1739,1740,1767,1768, igr2=1758,1759, &end # # 120 LYS HB+ 117 GLY HA+ 3.50 (# 2413:25 Unique 2.26, 4.47 A) &rst ixpk= 2413, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1800,1801, igr2=1758,1759, &end # # 120 LYS HB+ 117 GLY HA- 3.50 (# 2414:25 Unique 2.26, 4.47 A) &rst ixpk= 2414, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1800,1801, igr2=1758,1759, &end # # 120 LYS HB- 117 GLY HA+ 4.50 (# 2415:25 Unique 2.26, 4.47 A) &rst ixpk= 2415, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1800,1801, igr2=1758,1759, &end # # 120 LYS HB- 117 GLY HA- 4.50 (# 2416:25 Unique 2.26, 4.47 A) &rst ixpk= 2416, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1800,1801, igr2=1758,1759, &end # # 121 GLU HN 118 GLN HA 4.50 (# 2418:25 Unique 2.89, 3.71 A) &rst ixpk= 2418, nxpk= 25, iat=1818,1765, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 119 VAL HN 118 GLN HA 3.50 (# 2419:25 Unique 3.51, 3.52 A) &rst ixpk= 2419, nxpk= 25, iat=1780,1765, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 119 VAL HN 118 GLN HB+ 4.50 (# 2420:25 Unique 2.58, 3.32 A) &rst ixpk= 2420, nxpk= 25, iat=1780, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1767,1768, &end # # 120 LYS HG+ 118 GLN HG+ 5.50 (# 2421:25 Unique 6.36, 7.34 A) &rst ixpk= 2421, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1803,1804, igr2=1770,1771, &end # # 120 LYS HG+ 118 GLN HG- 5.50 (# 2422:25 Unique 6.36, 7.34 A) &rst ixpk= 2422, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1803,1804, igr2=1770,1771, &end # # 114 THR MG2 118 GLN HG- 3.50 (# 2423:25 Unique 2.48, 4.31 A) &rst ixpk= 2423, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1708,1709,1710, igr2=1770,1771, &end # # 114 THR MG2 118 GLN HG+ 3.50 (# 2424:25 Unique 2.48, 4.31 A) &rst ixpk= 2424, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1708,1709,1710, igr2=1770,1771, &end # # 118 GLN HB- 118 GLN HG+ 2.80 (# 2425:25 Unique 2.31, 2.76 A) &rst ixpk= 2425, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1767,1768, igr2=1770,1771, &end # # 115 VAL HA 118 GLN HG+ 3.50 (# 2428:25 Unique 2.72, 4.08 A) &rst ixpk= 2428, nxpk= 25, iat=1718, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1770,1771, &end # # 0 AMB 25-2:2429 0 AMB 25-1:2429 3.50 (# 2429:25 Double Ambig) &rst ixpk= 2429, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1= 281,1718, igr2= 283, 284,1770,1771, &end # # 118 GLN HA 118 GLN HG- 2.80 (# 2430:25 Unique 2.22, 2.84 A) &rst ixpk= 2430, nxpk= 25, iat=1765, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1770,1771, &end # # 118 GLN HA 118 GLN HG+ 3.50 (# 2431:25 Unique 2.22, 2.84 A) &rst ixpk= 2431, nxpk= 25, iat=1765, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1770,1771, &end # # 118 GLN HE2- 118 GLN HG+ 4.50 (# 2432:25 Unique 2.21, 3.23 A) &rst ixpk= 2432, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1775,1776, igr2=1770,1771, &end # # 118 GLN HE2- 118 GLN HG- 4.50 (# 2433:25 Unique 2.21, 3.23 A) &rst ixpk= 2433, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1775,1776, igr2=1770,1771, &end # # 118 GLN HE2+ 118 GLN HG+ 3.50 (# 2434:25 Unique 2.21, 3.23 A) &rst ixpk= 2434, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1775,1776, igr2=1770,1771, &end # # 118 GLN HE2+ 118 GLN HG- 3.50 (# 2435:25 Unique 2.21, 3.23 A) &rst ixpk= 2435, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1775,1776, igr2=1770,1771, &end # # 118 GLN HN 118 GLN HG+ 3.50 (# 2436:25 Unique 1.85, 2.77 A) &rst ixpk= 2436, nxpk= 25, iat=1763, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1770,1771, &end # # 118 GLN HN 118 GLN HG- 3.50 (# 2437:25 Unique 1.85, 2.77 A) &rst ixpk= 2437, nxpk= 25, iat=1763, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1770,1771, &end # # 0 AMB 25-2:2438 0 AMB 25-1:2438 5.50 (# 2438:25 Double Ambig) &rst ixpk= 2438, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1780,1520, igr2=1770,1771,1770,1771, &end # # 119 VAL HN 119 VAL HA 3.50 (# 2439:25 Unique 2.86, 2.89 A) &rst ixpk= 2439, nxpk= 25, iat=1780,1782, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 120 LYS HN 119 VAL HA 4.50 (# 2440:25 Unique 3.54, 3.57 A) &rst ixpk= 2440, nxpk= 25, iat=1796,1782, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 122 ARG HN 119 VAL HA 3.50 (# 2441:25 Unique 3.19, 3.43 A) &rst ixpk= 2441, nxpk= 25, iat=1833,1782, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 99 TRP HZ3 119 VAL HA 5.50 (# 2442:25 Unique 4.61, 4.92 A) &rst ixpk= 2442, nxpk= 25, iat=1477,1782, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 119 VAL HB 119 VAL HA 3.50 (# 2444:25 Unique 3.03, 3.05 A) &rst ixpk= 2444, nxpk= 25, iat=1784,1782, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 122 ARG HD- 119 VAL HA 4.50 (# 2445:25 Unique 2.86, 3.92 A) &rst ixpk= 2445, nxpk= 25, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1843,1844, &end # # 122 ARG HD+ 119 VAL HA 5.50 (# 2446:25 Unique 2.86, 3.92 A) &rst ixpk= 2446, nxpk= 25, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1843,1844, &end # # 0 AMB 25-2:2447 119 VAL HA 5.50 (# 2447:25 Single Ambig) &rst ixpk= 2447, nxpk= 25, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1767,1768,1822,1823, &end # # 119 VAL MGY 119 VAL HA 2.80 (# 2450:25 Unique 2.51, 3.18 A) &rst ixpk= 2450, nxpk= 25, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1786,1787,1788,1790,1791,1792, &end # # 122 ARG HB+ 119 VAL HA 3.50 (# 2451:25 Unique 2.48, 3.84 A) &rst ixpk= 2451, nxpk= 25, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1837,1838, &end # # 122 ARG HB- 119 VAL HA 4.50 (# 2452:25 Unique 2.48, 3.84 A) &rst ixpk= 2452, nxpk= 25, iat= -1,1782, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1837,1838, &end # # 119 VAL HA 119 VAL HB 3.50 (# 2453:25 Unique 3.03, 3.05 A) &rst ixpk= 2453, nxpk= 25, iat=1782,1784, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 21 PHE HE 119 VAL HB 3.50 (# 2454:25 Unique 3.26, 5.51 A) &rst ixpk= 2454, nxpk= 25, iat= -1,1784, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 338, 342, &end # # 120 LYS HN 119 VAL HB 2.80 (# 2455:25 Unique 2.58, 2.80 A) &rst ixpk= 2455, nxpk= 25, iat=1796,1784, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 118 GLN HB- 119 VAL MGY 3.50 (# 2456:25 Unique 3.26, 6.21 A) &rst ixpk= 2456, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1767,1768, igr2=1786,1787,1788,1790,1791,1792, &end # # 17 MET HB- 119 VAL MGY 3.50 (# 2457:25 Unique 2.87, 5.44 A) &rst ixpk= 2457, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 283, 284, igr2=1786,1787,1788,1790,1791,1792, &end # # 14 ARG HA 119 VAL MGY 3.50 (# 2458:25 Unique 2.17, 4.29 A) &rst ixpk= 2458, nxpk= 25, iat= 229, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1786,1787,1788,1790,1791,1792, &end # # 116 ARG HA 119 VAL MGY 4.50 (# 2459:25 Unique 3.25, 4.44 A) &rst ixpk= 2459, nxpk= 25, iat=1734, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1786,1787,1788,1790,1791,1792, &end # # 0 AMB 25-2:2460 119 VAL MGY 5.50 (# 2460:25 Single Ambig) &rst ixpk= 2460, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1763,1756, igr2=1786,1787,1788,1790,1791,1792, &end # # 0 AMB 25-2:2461 120 LYS HA 3.50 (# 2461:25 Single Ambig) &rst ixpk= 2461, nxpk= 25, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1857,1873, &end # # 120 LYS HN 120 LYS HA 3.50 (# 2462:25 Unique 2.71, 2.74 A) &rst ixpk= 2462, nxpk= 25, iat=1796,1798, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 121 GLU HN 120 LYS HA 4.50 (# 2463:25 Unique 3.52, 3.55 A) &rst ixpk= 2463, nxpk= 25, iat=1818,1798, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 21 PHE HD 120 LYS HA 4.50 (# 2464:25 Unique 2.84, 4.65 A) &rst ixpk= 2464, nxpk= 25, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 336, 344, &end # # 0 AMB 25-2:2465 120 LYS HA 4.50 (# 2465:25 Single Ambig) &rst ixpk= 2465, nxpk= 25, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1758,1759,1859, &end # # 21 PHE HB+ 120 LYS HA 4.50 (# 2466:25 Unique 3.06, 3.84 A) &rst ixpk= 2466, nxpk= 25, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 332, 333, &end # # 123 VAL HB 120 LYS HA 3.50 (# 2467:25 Unique 2.63, 2.82 A) &rst ixpk= 2467, nxpk= 25, iat=1861,1798, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2468 120 LYS HA 2.80 (# 2468:25 Single Ambig) &rst ixpk= 2468, nxpk= 25, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1806,1807,1800,1801, &end # # 120 LYS HG+ 120 LYS HA 3.50 (# 2469:25 Unique 2.76, 3.39 A) &rst ixpk= 2469, nxpk= 25, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1803,1804, &end # # 120 LYS HB- 120 LYS HA 3.50 (# 2470:25 Unique 2.31, 2.76 A) &rst ixpk= 2470, nxpk= 25, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1800,1801, &end # # 120 LYS HG- 120 LYS HA 3.50 (# 2471:25 Unique 2.76, 3.39 A) &rst ixpk= 2471, nxpk= 25, iat= -1,1798, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1803,1804, &end # # 120 LYS HG- 120 LYS HB+ 3.50 (# 2472:25 Unique 2.17, 2.57 A) &rst ixpk= 2472, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1803,1804, igr2=1800,1801, &end # # 120 LYS HG- 120 LYS HB- 3.50 (# 2473:25 Unique 2.17, 2.57 A) &rst ixpk= 2473, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1803,1804, igr2=1800,1801, &end # # 120 LYS HG+ 120 LYS HB- 2.80 (# 2474:25 Unique 2.17, 2.57 A) &rst ixpk= 2474, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1803,1804, igr2=1800,1801, &end # # 120 LYS HG+ 120 LYS HB+ 3.50 (# 2475:25 Unique 2.17, 2.57 A) &rst ixpk= 2475, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1803,1804, igr2=1800,1801, &end # # 120 LYS HA 120 LYS HB- 3.50 (# 2476:25 Unique 2.31, 2.76 A) &rst ixpk= 2476, nxpk= 25, iat=1798, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1800,1801, &end # # 120 LYS HA 120 LYS HB+ 3.50 (# 2477:25 Unique 2.31, 2.76 A) &rst ixpk= 2477, nxpk= 25, iat=1798, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1800,1801, &end # # 117 GLY HA- 120 LYS HB- 4.50 (# 2478:25 Unique 2.26, 4.47 A) &rst ixpk= 2478, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1758,1759, igr2=1800,1801, &end # # 117 GLY HA+ 120 LYS HB+ 4.50 (# 2480:25 Unique 2.26, 4.47 A) &rst ixpk= 2480, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1758,1759, igr2=1800,1801, &end # # 121 GLU HN 120 LYS HB+ 3.50 (# 2481:25 Unique 2.20, 3.01 A) &rst ixpk= 2481, nxpk= 25, iat=1818, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1800,1801, &end # # 121 GLU HN 120 LYS HB- 3.50 (# 2482:25 Unique 2.20, 3.01 A) &rst ixpk= 2482, nxpk= 25, iat=1818, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1800,1801, &end # # 120 LYS HN 120 LYS HB- 3.50 (# 2483:25 Unique 2.04, 3.01 A) &rst ixpk= 2483, nxpk= 25, iat=1796, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1800,1801, &end # # 120 LYS HN 120 LYS HB+ 3.50 (# 2484:25 Unique 2.04, 3.01 A) &rst ixpk= 2484, nxpk= 25, iat=1796, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1800,1801, &end # # 120 LYS HE- 120 LYS HG+ 3.50 (# 2485:25 Unique 2.65, 3.71 A) &rst ixpk= 2485, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1809,1810, igr2=1803,1804, &end # # 120 LYS HA 120 LYS HG+ 3.50 (# 2486:25 Unique 2.76, 3.39 A) &rst ixpk= 2486, nxpk= 25, iat=1798, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1803,1804, &end # # 120 LYS HA 120 LYS HG- 3.50 (# 2487:25 Unique 2.76, 3.39 A) &rst ixpk= 2487, nxpk= 25, iat=1798, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1803,1804, &end # # 120 LYS HE- 120 LYS HG- 4.50 (# 2488:25 Unique 2.65, 3.71 A) &rst ixpk= 2488, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1809,1810, igr2=1803,1804, &end # # 0 AMB 25-2:2489 120 LYS HG- 3.50 (# 2489:25 Single Ambig) &rst ixpk= 2489, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1800,1801,1806,1807, igr2=1803,1804, &end # # 120 LYS HB- 120 LYS HG+ 2.80 (# 2490:25 Unique 2.17, 2.57 A) &rst ixpk= 2490, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1800,1801, igr2=1803,1804, &end # # 120 LYS HB- 120 LYS HG- 3.50 (# 2491:25 Unique 2.17, 2.57 A) &rst ixpk= 2491, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1800,1801, igr2=1803,1804, &end # # 120 LYS HG- 120 LYS HD+ 3.50 (# 2492:25 Unique 2.29, 2.59 A) &rst ixpk= 2492, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1803,1804, igr2=1806,1807, &end # # 120 LYS HG- 120 LYS HD- 3.50 (# 2493:25 Unique 2.29, 2.59 A) &rst ixpk= 2493, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1803,1804, igr2=1806,1807, &end # # 120 LYS HB- 120 LYS HD+ 3.50 (# 2494:25 Unique 2.32, 3.69 A) &rst ixpk= 2494, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1800,1801, igr2=1806,1807, &end # # 120 LYS HB- 120 LYS HD- 3.50 (# 2495:25 Unique 2.32, 3.69 A) &rst ixpk= 2495, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1800,1801, igr2=1806,1807, &end # # 120 LYS HG+ 120 LYS HD+ 2.80 (# 2496:25 Unique 2.29, 2.59 A) &rst ixpk= 2496, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1803,1804, igr2=1806,1807, &end # # 120 LYS HG+ 120 LYS HD- 3.50 (# 2497:25 Unique 2.29, 2.59 A) &rst ixpk= 2497, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1803,1804, igr2=1806,1807, &end # # 120 LYS HE- 120 LYS HD+ 2.80 (# 2498:25 Unique 2.34, 2.65 A) &rst ixpk= 2498, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1809,1810, igr2=1806,1807, &end # # 120 LYS HE- 120 LYS HD- 2.80 (# 2499:25 Unique 2.34, 2.65 A) &rst ixpk= 2499, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1809,1810, igr2=1806,1807, &end # # 121 GLU HN 120 LYS HD+ 5.50 (# 2502:25 Unique 4.50, 5.51 A) &rst ixpk= 2502, nxpk= 25, iat=1818, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1806,1807, &end # # 21 PHE HE 120 LYS HD- 5.50 (# 2503:25 Unique 3.04, 4.43 A) &rst ixpk= 2503, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 338, 342, igr2=1806,1807, &end # # 0 AMB 25-2:2504 121 GLU HA 3.50 (# 2504:25 Single Ambig) &rst ixpk= 2504, nxpk= 25, iat= -1,1820, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1873,1857, &end # # 125 ASN HN 121 GLU HA 4.50 (# 2505:25 Unique 3.76, 3.88 A) &rst ixpk= 2505, nxpk= 25, iat=1888,1820, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:2506 121 GLU HA 5.50 (# 2506:25 Single Ambig) &rst ixpk= 2506, nxpk= 25, iat= -1,1820, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1806,1807,1806,1807, &end # # 120 LYS HG+ 121 GLU HA 5.50 (# 2507:25 Unique 3.25, 5.77 A) &rst ixpk= 2507, nxpk= 25, iat= -1,1820, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1803,1804, &end # # 122 ARG HB- 122 ARG HA 3.50 (# 2508:25 Unique 2.42, 2.76 A) &rst ixpk= 2508, nxpk= 25, iat= -1,1835, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1837,1838, &end # # 122 ARG HB+ 122 ARG HA 3.50 (# 2509:25 Unique 2.42, 2.76 A) &rst ixpk= 2509, nxpk= 25, iat= -1,1835, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1837,1838, &end # # 122 ARG HG+ 122 ARG HA 3.50 (# 2510:25 Unique 2.19, 2.97 A) &rst ixpk= 2510, nxpk= 25, iat= -1,1835, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1840,1841, &end # # 122 ARG HD+ 122 ARG HA 3.50 (# 2511:25 Unique 3.00, 3.87 A) &rst ixpk= 2511, nxpk= 25, iat= -1,1835, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1843,1844, &end # # 122 ARG HD- 122 ARG HA 3.50 (# 2512:25 Unique 3.00, 3.87 A) &rst ixpk= 2512, nxpk= 25, iat= -1,1835, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1843,1844, &end # # 125 ASN HB+ 122 ARG HA 2.80 (# 2513:25 Unique 2.23, 3.10 A) &rst ixpk= 2513, nxpk= 25, iat= -1,1835, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1892,1893, &end # # 122 ARG HN 122 ARG HA 3.50 (# 2514:25 Unique 2.89, 2.93 A) &rst ixpk= 2514, nxpk= 25, iat=1833,1835, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 125 ASN HD2+ 122 ARG HA 4.50 (# 2515:25 Unique 3.00, 4.06 A) &rst ixpk= 2515, nxpk= 25, iat= -1,1835, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1897,1898, &end # # 125 ASN HN 122 ARG HA 3.50 (# 2516:25 Unique 3.18, 3.34 A) &rst ixpk= 2516, nxpk= 25, iat=1888,1835, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 0 AMB 25-2:2517 122 ARG HA 3.50 (# 2517:25 Single Ambig) &rst ixpk= 2517, nxpk= 25, iat= -1,1835, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1857,1873, &end # # 122 ARG HN 122 ARG HB+ 4.50 (# 2518:25 Unique 2.33, 3.05 A) &rst ixpk= 2518, nxpk= 25, iat=1833, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1837,1838, &end # # 122 ARG HN 122 ARG HB- 4.50 (# 2519:25 Unique 2.33, 3.05 A) &rst ixpk= 2519, nxpk= 25, iat=1833, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1837,1838, &end # # 122 ARG HA 122 ARG HB+ 5.50 (# 2520:25 Unique 2.42, 2.76 A) &rst ixpk= 2520, nxpk= 25, iat=1835, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1837,1838, &end # # 122 ARG HA 122 ARG HB- 4.50 (# 2521:25 Unique 2.42, 2.76 A) &rst ixpk= 2521, nxpk= 25, iat=1835, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1837,1838, &end # # 122 ARG HD+ 122 ARG HB- 5.50 (# 2522:25 Unique 2.17, 3.20 A) &rst ixpk= 2522, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1843,1844, igr2=1837,1838, &end # # 122 ARG HG- 122 ARG HB- 3.50 (# 2523:25 Unique 2.26, 2.65 A) &rst ixpk= 2523, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1840,1841, igr2=1837,1838, &end # # 122 ARG HB- 122 ARG HD- 4.50 (# 2527:25 Unique 2.17, 3.20 A) &rst ixpk= 2527, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1837,1838, igr2=1843,1844, &end # # 122 ARG HB- 122 ARG HD+ 4.50 (# 2528:25 Unique 2.17, 3.20 A) &rst ixpk= 2528, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1837,1838, igr2=1843,1844, &end # # 101 LEU MDX 122 ARG HD- 2.80 (# 2529:25 Unique 2.14, 4.28 A) &rst ixpk= 2529, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1510,1511,1512,1514,1515,1516, igr2=1843,1844, &end # # 122 ARG HG- 122 ARG HD- 3.50 (# 2530:25 Unique 2.37, 2.74 A) &rst ixpk= 2530, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1840,1841, igr2=1843,1844, &end # # 122 ARG HG+ 122 ARG HD- 3.50 (# 2531:25 Unique 2.37, 2.74 A) &rst ixpk= 2531, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1840,1841, igr2=1843,1844, &end # # 122 ARG HG+ 122 ARG HD+ 3.50 (# 2532:25 Unique 2.37, 2.74 A) &rst ixpk= 2532, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1840,1841, igr2=1843,1844, &end # # 122 ARG HB+ 122 ARG HD+ 3.50 (# 2533:25 Unique 2.17, 3.20 A) &rst ixpk= 2533, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1837,1838, igr2=1843,1844, &end # # 122 ARG HA 122 ARG HD- 4.50 (# 2534:25 Unique 3.00, 3.87 A) &rst ixpk= 2534, nxpk= 25, iat=1835, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1843,1844, &end # # 122 ARG HA 122 ARG HD+ 3.50 (# 2535:25 Unique 3.00, 3.87 A) &rst ixpk= 2535, nxpk= 25, iat=1835, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1843,1844, &end # # 122 ARG HN 122 ARG HD- 5.50 (# 2538:25 Unique 2.06, 3.17 A) &rst ixpk= 2538, nxpk= 25, iat=1833, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1843,1844, &end # # 99 TRP HZ2 126 LEU HB- 3.50 (# 2539:25 Unique 2.06, 2.36 A) &rst ixpk= 2539, nxpk= 25, iat=1473, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1906,1907, &end # # 99 TRP HH2 126 LEU HB- 4.50 (# 2540:25 Unique 2.12, 2.71 A) &rst ixpk= 2540, nxpk= 25, iat=1475, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1906,1907, &end # # 126 LEU HN 126 LEU HB- 3.50 (# 2541:25 Unique 2.08, 2.60 A) &rst ixpk= 2541, nxpk= 25, iat=1902, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1906,1907, &end # # 127 ILE HN 126 LEU HB- 4.50 (# 2542:25 Unique 2.92, 3.51 A) &rst ixpk= 2542, nxpk= 25, iat=1921, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1906,1907, &end # # 0 AMB 25-2:2543 123 VAL HA 3.50 (# 2543:25 Single Ambig) &rst ixpk= 2543, nxpk= 25, iat= -1,1859, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1857,1873, &end # # 126 LEU HN 123 VAL HA 3.50 (# 2544:25 Unique 3.55, 3.58 A) &rst ixpk= 2544, nxpk= 25, iat=1902,1859, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 99 TRP HZ2 123 VAL HA 4.50 (# 2545:25 Unique 4.11, 4.21 A) &rst ixpk= 2545, nxpk= 25, iat=1473,1859, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 99 TRP HH2 123 VAL HA 2.80 (# 2546:25 Unique 2.06, 2.13 A) &rst ixpk= 2546, nxpk= 25, iat=1475,1859, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 126 LEU HB+ 123 VAL HA 2.80 (# 2547:25 Unique 2.78, 3.67 A) &rst ixpk= 2547, nxpk= 25, iat= -1,1859, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1906,1907, &end # # 123 VAL HB 123 VAL HA 3.50 (# 2548:25 Unique 2.99, 3.01 A) &rst ixpk= 2548, nxpk= 25, iat=1861,1859, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 126 LEU HB- 123 VAL HA 3.50 (# 2549:25 Unique 2.78, 3.67 A) &rst ixpk= 2549, nxpk= 25, iat= -1,1859, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1906,1907, &end # # 126 LEU MDY 123 VAL HA 5.50 (# 2550:25 Unique 2.82, 4.52 A) &rst ixpk= 2550, nxpk= 25, iat= -1,1859, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1911,1912,1913,1915,1916,1917, &end # # 18 ALA MB 123 VAL MGY 3.50 (# 2551:25 Unique 2.37, 4.91 A) &rst ixpk= 2551, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 300, 301, 302, igr2=1863,1864,1865,1867,1868,1869, &end # # 21 PHE HB- 123 VAL MGY 3.50 (# 2553:25 Unique 2.27, 3.88 A) &rst ixpk= 2553, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 332, 333, igr2=1863,1864,1865,1867,1868,1869, &end # # 21 PHE HB+ 123 VAL MGY 3.50 (# 2554:25 Unique 2.27, 3.88 A) &rst ixpk= 2554, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 332, 333, igr2=1863,1864,1865,1867,1868,1869, &end # # 18 ALA HA 123 VAL MGY 2.80 (# 2555:25 Unique 2.12, 4.05 A) &rst ixpk= 2555, nxpk= 25, iat= 298, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1863,1864,1865,1867,1868,1869, &end # # 127 ILE QD1 124 GLU HA 2.80 (# 2556:25 Unique 2.23, 3.29 A) &rst ixpk= 2556, nxpk= 25, iat= -1,1875, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1=1934,1935,1936, &end # # 124 GLU HG+ 124 GLU HA 2.80 (# 2557:25 Unique 2.38, 2.79 A) &rst ixpk= 2557, nxpk= 25, iat= -1,1875, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1880,1881, &end # # 0 AMB 25-2:2558 124 GLU HA 5.50 (# 2558:25 Single Ambig) &rst ixpk= 2558, nxpk= 25, iat= -1,1875, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1940,1897,1898, &end # # 125 ASN HN 124 GLU HA 3.50 (# 2559:25 Unique 3.54, 3.55 A) &rst ixpk= 2559, nxpk= 25, iat=1888,1875, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 124 GLU HN 124 GLU HB+ 2.80 (# 2560:25 Unique 2.30, 2.39 A) &rst ixpk= 2560, nxpk= 25, iat=1873, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1877,1878, &end # # 125 ASN HN 124 GLU HB+ 3.50 (# 2561:25 Unique 2.86, 3.47 A) &rst ixpk= 2561, nxpk= 25, iat=1888, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1877,1878, &end # # 124 GLU HA 124 GLU HB+ 2.80 (# 2562:25 Unique 2.32, 2.69 A) &rst ixpk= 2562, nxpk= 25, iat=1875, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1877,1878, &end # # 25 LEU MDX 124 GLU HG+ 2.80 (# 2563:25 Unique 3.02, 5.35 A) &rst ixpk= 2563, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 403, 404, 405, 407, 408, 409, igr2=1880,1881, &end # # 25 LEU MDX 124 GLU HG- 2.80 (# 2564:25 Unique 3.02, 5.35 A) &rst ixpk= 2564, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 403, 404, 405, 407, 408, 409, igr2=1880,1881, &end # # 124 GLU HA 124 GLU HG+ 3.50 (# 2565:25 Unique 2.38, 2.79 A) &rst ixpk= 2565, nxpk= 25, iat=1875, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1880,1881, &end # # 121 GLU HA 124 GLU HG+ 4.50 (# 2566:25 Unique 4.79, 5.26 A) &rst ixpk= 2566, nxpk= 25, iat=1820, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1880,1881, &end # # 124 GLU HA 124 GLU HG- 2.80 (# 2567:25 Unique 2.38, 2.79 A) &rst ixpk= 2567, nxpk= 25, iat=1875, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1880,1881, &end # # 121 GLU HA 124 GLU HG- 4.50 (# 2568:25 Unique 4.79, 5.26 A) &rst ixpk= 2568, nxpk= 25, iat=1820, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1880,1881, &end # # 124 GLU HN 124 GLU HG- 4.50 (# 2569:25 Unique 4.27, 4.35 A) &rst ixpk= 2569, nxpk= 25, iat=1873, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1880,1881, &end # # 122 ARG HA 125 ASN HB+ 3.50 (# 2570:25 Unique 2.23, 3.10 A) &rst ixpk= 2570, nxpk= 25, iat=1835, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1892,1893, &end # # 122 ARG HA 125 ASN HB- 3.50 (# 2571:25 Unique 2.23, 3.10 A) &rst ixpk= 2571, nxpk= 25, iat=1835, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1892,1893, &end # # 125 ASN HD2- 125 ASN HB+ 4.50 (# 2572:25 Unique 2.43, 3.45 A) &rst ixpk= 2572, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1897,1898, igr2=1892,1893, &end # # 125 ASN HD2- 125 ASN HB- 4.50 (# 2573:25 Unique 2.43, 3.45 A) &rst ixpk= 2573, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1897,1898, igr2=1892,1893, &end # # 125 ASN HD2+ 125 ASN HB+ 3.50 (# 2574:25 Unique 2.43, 3.45 A) &rst ixpk= 2574, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1897,1898, igr2=1892,1893, &end # # 125 ASN HD2+ 125 ASN HB- 3.50 (# 2575:25 Unique 2.43, 3.45 A) &rst ixpk= 2575, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1897,1898, igr2=1892,1893, &end # # 126 LEU HN 125 ASN HB+ 3.50 (# 2576:25 Unique 2.69, 2.98 A) &rst ixpk= 2576, nxpk= 25, iat=1902, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1892,1893, &end # # 126 LEU HN 125 ASN HB- 3.50 (# 2577:25 Unique 2.69, 2.98 A) &rst ixpk= 2577, nxpk= 25, iat=1902, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1892,1893, &end # # 126 LEU HN 126 LEU HA 3.50 (# 2578:25 Unique 2.85, 2.87 A) &rst ixpk= 2578, nxpk= 25, iat=1902,1904, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 127 ILE HN 126 LEU HA 3.50 (# 2579:25 Unique 3.51, 3.52 A) &rst ixpk= 2579, nxpk= 25, iat=1921,1904, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 129 LYS HN 126 LEU HA 3.50 (# 2580:25 Unique 3.19, 3.36 A) &rst ixpk= 2580, nxpk= 25, iat=1950,1904, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 129 LYS HE+ 126 LEU HA 4.50 (# 2582:25 Unique 2.98, 4.03 A) &rst ixpk= 2582, nxpk= 25, iat= -1,1904, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1963,1964, &end # # 125 ASN HB+ 126 LEU HA 5.50 (# 2583:25 Unique 3.91, 4.38 A) &rst ixpk= 2583, nxpk= 25, iat= -1,1904, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1892,1893, &end # # 126 LEU HB+ 126 LEU HA 3.50 (# 2584:25 Unique 2.17, 2.56 A) &rst ixpk= 2584, nxpk= 25, iat= -1,1904, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1906,1907, &end # # 129 LYS HD+ 126 LEU HA 3.50 (# 2585:25 Unique 2.28, 3.19 A) &rst ixpk= 2585, nxpk= 25, iat= -1,1904, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1960,1961, &end # # 127 ILE QD1 126 LEU HB+ 4.50 (# 2586:25 Unique 4.36, 6.36 A) &rst ixpk= 2586, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1934,1935,1936, igr2=1906,1907, &end # # 126 LEU MDY 126 LEU HB- 3.50 (# 2587:25 Unique 2.26, 3.27 A) &rst ixpk= 2587, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1911,1912,1913,1915,1916,1917, igr2=1906,1907, &end # # 123 VAL HA 126 LEU HB- 3.50 (# 2588:25 Unique 2.78, 3.67 A) &rst ixpk= 2588, nxpk= 25, iat=1859, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1906,1907, &end # # 126 LEU HA 126 LEU HB- 3.50 (# 2589:25 Unique 2.17, 2.56 A) &rst ixpk= 2589, nxpk= 25, iat=1904, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1906,1907, &end # # 99 TRP HH2 126 LEU HB+ 4.50 (# 2590:25 Unique 2.12, 2.71 A) &rst ixpk= 2590, nxpk= 25, iat=1475, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1906,1907, &end # # 126 LEU HN 126 LEU HB+ 2.80 (# 2591:25 Unique 2.08, 2.60 A) &rst ixpk= 2591, nxpk= 25, iat=1902, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1906,1907, &end # # 126 LEU HN 126 LEU HG 5.50 (# 2592:25 Unique 4.33, 4.37 A) &rst ixpk= 2592, nxpk= 25, iat=1902,1909, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 127 ILE HN 126 LEU HG 5.50 (# 2593:25 Unique 3.37, 3.44 A) &rst ixpk= 2593, nxpk= 25, iat=1921,1909, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 99 TRP HZ2 126 LEU HG 4.50 (# 2594:25 Unique 4.57, 4.62 A) &rst ixpk= 2594, nxpk= 25, iat=1473,1909, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 99 TRP HH2 126 LEU HG 4.50 (# 2595:25 Unique 4.31, 4.47 A) &rst ixpk= 2595, nxpk= 25, iat=1475,1909, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 126 LEU HA 126 LEU HG 4.50 (# 2596:25 Unique 3.08, 3.10 A) &rst ixpk= 2596, nxpk= 25, iat=1904,1909, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 0 AMB 25-2:2597 126 LEU HG 5.50 (# 2597:25 Single Ambig) &rst ixpk= 2597, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1859,1995,1996, &end # # 126 LEU HB+ 126 LEU HG 3.50 (# 2598:25 Unique 2.72, 2.85 A) &rst ixpk= 2598, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1906,1907, &end # # 126 LEU HB- 126 LEU HG 2.80 (# 2599:25 Unique 2.72, 2.85 A) &rst ixpk= 2599, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1906,1907, &end # # 0 AMB 25-2:2600 126 LEU HG 4.50 (# 2600:25 Single Ambig) &rst ixpk= 2600, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1960,1961,1398, &end # # 77 ILE HG1+ 126 LEU HG 4.50 (# 2601:25 Unique 5.02, 5.19 A) &rst ixpk= 2601, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1141,1142, &end # # 77 ILE QD1 126 LEU HG 4.50 (# 2602:25 Unique 4.50, 5.64 A) &rst ixpk= 2602, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1=1144,1145,1146, &end # # 4 VAL MGX 126 LEU HG 3.50 (# 2603:25 Unique 3.96, 5.06 A) &rst ixpk= 2603, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 71, 72, 73, 75, 76, 77, &end # # 0 AMB 25-2:2604 127 ILE HA 3.50 (# 2604:25 Single Ambig) &rst ixpk= 2604, nxpk= 25, iat= -1,1923, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1972,1940, &end # # 26 GLY HA+ 127 ILE HA 4.50 (# 2606:25 Unique 4.85, 5.04 A) &rst ixpk= 2606, nxpk= 25, iat= -1,1923, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 415, 416, &end # # 130 ILE HB 127 ILE HA 4.50 (# 2607:25 Unique 4.59, 4.67 A) &rst ixpk= 2607, nxpk= 25, iat=1976,1923, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 130 ILE HG1- 127 ILE HA 3.50 (# 2608:25 Unique 2.16, 2.96 A) &rst ixpk= 2608, nxpk= 25, iat= -1,1923, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1982,1983, &end # # 127 ILE HG1+ 127 ILE HB 2.80 (# 2609:25 Unique 2.58, 2.87 A) &rst ixpk= 2609, nxpk= 25, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1931,1932, &end # # 0 AMB 25-2:2610 127 ILE HB 4.50 (# 2610:25 Single Ambig) &rst ixpk= 2610, nxpk= 25, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 5.88, r4= 6.63, igr1=1944,1945,1946,1982,1983, &end # # 124 GLU HG- 127 ILE HB 3.50 (# 2611:25 Unique 3.68, 4.07 A) &rst ixpk= 2611, nxpk= 25, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1880,1881, &end # # 124 GLU HG+ 127 ILE HB 3.50 (# 2612:25 Unique 3.68, 4.07 A) &rst ixpk= 2612, nxpk= 25, iat= -1,1925, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1880,1881, &end # # 127 ILE HA 127 ILE HB 3.50 (# 2613:25 Unique 2.96, 2.98 A) &rst ixpk= 2613, nxpk= 25, iat=1923,1925, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 124 GLU HA 127 ILE HB 3.50 (# 2614:25 Unique 2.10, 2.15 A) &rst ixpk= 2614, nxpk= 25, iat=1875,1925, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 128 ALA HN 127 ILE HB 2.80 (# 2615:25 Unique 2.80, 2.83 A) &rst ixpk= 2615, nxpk= 25, iat=1940,1925, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 127 ILE HN 127 ILE HG1+ 3.50 (# 2616:25 Unique 2.51, 3.39 A) &rst ixpk= 2616, nxpk= 25, iat=1921, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1931,1932, &end # # 127 ILE HN 127 ILE HG1- 2.80 (# 2617:25 Unique 2.51, 3.39 A) &rst ixpk= 2617, nxpk= 25, iat=1921, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1931,1932, &end # # 127 ILE HA 127 ILE HG1- 3.50 (# 2618:25 Unique 2.13, 2.43 A) &rst ixpk= 2618, nxpk= 25, iat=1923, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1931,1932, &end # # 127 ILE HA 127 ILE HG1+ 3.50 (# 2619:25 Unique 2.13, 2.43 A) &rst ixpk= 2619, nxpk= 25, iat=1923, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1931,1932, &end # # 124 GLU HB+ 127 ILE QD1 3.50 (# 2620:25 Unique 3.94, 5.45 A) &rst ixpk= 2620, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1877,1878, igr2=1934,1935,1936, &end # # 0 AMB 25-2:2621 30 ILE QD1 4.50 (# 2621:25 Single Ambig) &rst ixpk= 2621, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1= 362, 363,1976, 313, 314, igr2= 472, 473, 474, &end # # 120 LYS HE- 127 ILE QD1 5.50 (# 2622:25 Unique 6.48, 7.40 A) &rst ixpk= 2622, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1809,1810, igr2=1934,1935,1936, &end # # 127 ILE HA 127 ILE QD1 3.50 (# 2623:25 Unique 4.05, 4.35 A) &rst ixpk= 2623, nxpk= 25, iat=1923, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1934,1935,1936, &end # # 26 GLY HA- 127 ILE QD1 2.80 (# 2624:25 Unique 3.07, 4.21 A) &rst ixpk= 2624, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 415, 416, igr2=1934,1935,1936, &end # # 22 ALA HA 127 ILE QD1 2.80 (# 2625:25 Unique 2.15, 3.00 A) &rst ixpk= 2625, nxpk= 25, iat= 350, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1934,1935,1936, &end # # 127 ILE HN 127 ILE QD1 3.50 (# 2626:25 Unique 3.08, 3.93 A) &rst ixpk= 2626, nxpk= 25, iat=1921, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1934,1935,1936, &end # # 26 GLY HN 127 ILE QD1 3.50 (# 2627:25 Unique 2.46, 3.69 A) &rst ixpk= 2627, nxpk= 25, iat= 413, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1934,1935,1936, &end # # 26 GLY HA+ 127 ILE QD1 3.50 (# 2628:25 Unique 3.07, 4.21 A) &rst ixpk= 2628, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 415, 416, igr2=1934,1935,1936, &end # # 127 ILE HN 127 ILE QG2 4.50 (# 2629:25 Unique 4.02, 4.36 A) &rst ixpk= 2629, nxpk= 25, iat=1921, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1927,1928,1929, &end # # 0 AMB 25-2:2630 97 GLU HA 5.50 (# 2630:25 Single Ambig) &rst ixpk= 2630, nxpk= 25, iat= -1,1435, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1415,1423,1427, &end # # 0 AMB 25-2:2631 0 AMB 25-1:2631 5.50 (# 2631:25 Double Ambig) &rst ixpk= 2631, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1150,1921, igr2=1435,1942, &end # # 127 ILE HA 128 ALA MB 5.50 (# 2632:25 Unique 5.80, 6.15 A) &rst ixpk= 2632, nxpk= 25, iat=1923, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1944,1945,1946, &end # # 125 ASN HB- 128 ALA MB 4.50 (# 2633:25 Unique 4.53, 6.01 A) &rst ixpk= 2633, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1892,1893, igr2=1944,1945,1946, &end # # 124 GLU HG- 128 ALA MB 3.50 (# 2634:25 Unique 3.83, 5.31 A) &rst ixpk= 2634, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1880,1881, igr2=1944,1945,1946, &end # # 29 LYS HB+ 27 ALA MB 5.50 (# 2635:25 Unique 5.95, 7.26 A) &rst ixpk= 2635, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 441, 442, igr2= 424, 425, 426, &end # # 129 LYS HD+ 129 LYS HA 4.50 (# 2636:25 Unique 4.46, 4.61 A) &rst ixpk= 2636, nxpk= 25, iat= -1,1952, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1960,1961, &end # # 129 LYS HN 129 LYS HD+ 3.50 (# 2637:25 Unique 3.72, 4.21 A) &rst ixpk= 2637, nxpk= 25, iat=1950, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1960,1961, &end # # 2 LYS HE- 130 ILE HA 4.50 (# 2639:25 Unique 3.93, 4.89 A) &rst ixpk= 2639, nxpk= 25, iat= -1,1974, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 34, 35, &end # # 0 AMB 25-2:2640 130 ILE HA 3.50 (# 2640:25 Single Ambig) &rst ixpk= 2640, nxpk= 25, iat= -1,1974, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1982,1983, 31, 32, &end # # 130 ILE HG1- 130 ILE HA 3.50 (# 2641:25 Unique 3.49, 3.70 A) &rst ixpk= 2641, nxpk= 25, iat= -1,1974, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1982,1983, &end # # 0 AMB 25-2:2642 130 ILE HA 4.50 (# 2642:25 Single Ambig) &rst ixpk= 2642, nxpk= 25, iat= -1,1974, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1985,1986,1987,1105,1106,1107,1109,1110,1111, &end # # 2 LYS HE+ 130 ILE HB 3.50 (# 2643:25 Unique 2.03, 3.18 A) &rst ixpk= 2643, nxpk= 25, iat= -1,1976, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 34, 35, &end # # 127 ILE HA 130 ILE HB 5.50 (# 2644:25 Unique 4.59, 4.67 A) &rst ixpk= 2644, nxpk= 25, iat=1923,1976, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 130 ILE HN 130 ILE HB 3.50 (# 2645:25 Unique 3.47, 3.50 A) &rst ixpk= 2645, nxpk= 25, iat=1972,1976, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 130 ILE HA 130 ILE HG1+ 3.50 (# 2646:25 Unique 3.49, 3.70 A) &rst ixpk= 2646, nxpk= 25, iat=1974, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1982,1983, &end # # 127 ILE HA 130 ILE HG1+ 3.50 (# 2647:25 Unique 2.16, 2.96 A) &rst ixpk= 2647, nxpk= 25, iat=1923, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1982,1983, &end # # 130 ILE QD1 130 ILE HG1+ 2.80 (# 2648:25 Unique 2.22, 2.65 A) &rst ixpk= 2648, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1985,1986,1987, igr2=1982,1983, &end # # 2 LYS HB+ 130 ILE QD1 3.50 (# 2649:25 Unique 3.00, 4.82 A) &rst ixpk= 2649, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 25, 26, igr2=1985,1986,1987, &end # # 94 GLU HG+ 130 ILE QD1 5.50 (# 2650:25 Unique 5.09, 6.37 A) &rst ixpk= 2650, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1386,1387, igr2=1985,1986,1987, &end # # 2 LYS HE- 130 ILE QD1 4.50 (# 2651:25 Unique 3.52, 5.52 A) &rst ixpk= 2651, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 34, 35, igr2=1985,1986,1987, &end # # 127 ILE HA 130 ILE QD1 3.50 (# 2652:25 Unique 3.12, 4.27 A) &rst ixpk= 2652, nxpk= 25, iat=1923, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1985,1986,1987, &end # # 0 AMB 25-2:2653 130 ILE QD1 5.50 (# 2653:25 Single Ambig) &rst ixpk= 2653, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1=1993, 23,1952, igr2=1985,1986,1987, &end # # 130 ILE HA 130 ILE QD1 4.50 (# 2654:25 Unique 4.70, 5.10 A) &rst ixpk= 2654, nxpk= 25, iat=1974, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1985,1986,1987, &end # # 130 ILE HN 130 ILE QD1 4.50 (# 2655:25 Unique 3.85, 4.36 A) &rst ixpk= 2655, nxpk= 25, iat=1972, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1985,1986,1987, &end # # 30 ILE QG2 131 SER HA 3.50 (# 2656:25 Unique 2.83, 4.31 A) &rst ixpk= 2656, nxpk= 25, iat= -1,1993, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1= 465, 466, 467, &end # # 0 AMB 25-2:2657 131 SER HA 4.50 (# 2657:25 Single Ambig) &rst ixpk= 2657, nxpk= 25, iat= -1,1993, r1= 0.00, r2= 1.80, r3= 6.22, r4= 6.97, igr1=1982,1983, 469, 470, 15, 16, 17, &end # # 0 AMB 25-2:2658 131 SER HA 4.50 (# 2658:25 Single Ambig) &rst ixpk= 2658, nxpk= 25, iat= -1,1993, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1982,1983, 31, 32, 25, 26, &end # # 131 SER HN 131 SER HB- 3.50 (# 2659:25 Unique 2.43, 3.01 A) &rst ixpk= 2659, nxpk= 25, iat=1991, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1995,1996, &end # # 131 SER HN 131 SER HB+ 3.50 (# 2660:25 Unique 2.43, 3.01 A) &rst ixpk= 2660, nxpk= 25, iat=1991, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1995,1996, &end # # 29 LYS HA 131 SER HB+ 4.50 (# 2661:25 Unique 4.61, 5.46 A) &rst ixpk= 2661, nxpk= 25, iat= 439, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1995,1996, &end # # 0 AMB 25-2:2662 131 SER HB- 4.50 (# 2662:25 Single Ambig) &rst ixpk= 2662, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 439,1974, igr2=1995,1996, &end # # 127 ILE QG2 131 SER HB+ 4.50 (# 2663:25 Unique 2.29, 4.07 A) &rst ixpk= 2663, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1927,1928,1929, igr2=1995,1996, &end # # 127 ILE QG2 131 SER HB- 3.50 (# 2664:25 Unique 2.29, 4.07 A) &rst ixpk= 2664, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1927,1928,1929, igr2=1995,1996, &end # # 127 ILE QD1 127 ILE HA 3.50 (# 2665:25 Unique 4.05, 4.35 A) &rst ixpk= 2665, nxpk= 25, iat= -1,1923, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr1=1934,1935,1936, &end # # 90 TRP HD1 87 PRO HD- 3.50 (# 2666:25 Unique 2.55, 3.46 A) &rst ixpk= 2666, nxpk= 25, iat=1316, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1266,1267, &end # # 86 LEU HA 87 PRO HD- 2.80 (# 2668:25 Unique 2.18, 2.39 A) &rst ixpk= 2668, nxpk= 25, iat=1248, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1266,1267, &end # # 87 PRO HB+ 87 PRO HD- 5.50 (# 2669:25 Unique 3.10, 3.78 A) &rst ixpk= 2669, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1272,1273, igr2=1266,1267, &end # # 87 PRO HG+ 87 PRO HD- 2.80 (# 2670:25 Unique 2.27, 2.60 A) &rst ixpk= 2670, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1269,1270, igr2=1266,1267, &end # # 86 LEU HG 87 PRO HD- 5.50 (# 2671:25 Unique 4.54, 5.10 A) &rst ixpk= 2671, nxpk= 25, iat=1253, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1266,1267, &end # # 86 LEU HB- 87 PRO HD- 3.50 (# 2672:25 Unique 2.20, 3.77 A) &rst ixpk= 2672, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1250,1251, igr2=1266,1267, &end # # 86 LEU HB+ 87 PRO HD- 3.50 (# 2673:25 Unique 2.20, 3.77 A) &rst ixpk= 2673, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1250,1251, igr2=1266,1267, &end # # 0 AMB 25-2:2674 87 PRO HD- 5.50 (# 2674:25 Single Ambig) &rst ixpk= 2674, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.07, r4= 8.82, igr1= 960, 961, 956, 957, 958, igr2=1266,1267, &end # # 0 AMB 25-2:2675 87 PRO HD- 3.50 (# 2675:25 Single Ambig) &rst ixpk= 2675, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1255,1256,1257,1259,1260,1261, 960, 961, igr2=1266,1267, &end # # 0 AMB 25-2:2676 0 AMB 25-1:2676 3.50 (# 2676:25 Double Ambig) &rst ixpk= 2676, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.24, r4= 6.99, igr1=1255,1256,1257,1259,1260,1261, 960, 961, igr2=1266,1267,1266,1267, &end # # 65 ILE QD1 87 PRO HD- 3.50 (# 2677:25 Unique 3.60, 4.99 A) &rst ixpk= 2677, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 963, 964, 965, igr2=1266,1267, &end # # 65 ILE QD1 87 PRO HD+ 4.50 (# 2678:25 Unique 3.60, 4.99 A) &rst ixpk= 2678, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 963, 964, 965, igr2=1266,1267, &end # # 86 LEU HB- 87 PRO HD+ 3.50 (# 2679:25 Unique 2.20, 3.77 A) &rst ixpk= 2679, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1250,1251, igr2=1266,1267, &end # # 86 LEU HB+ 87 PRO HD+ 3.50 (# 2680:25 Unique 2.20, 3.77 A) &rst ixpk= 2680, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1250,1251, igr2=1266,1267, &end # # 87 PRO HB+ 87 PRO HD+ 4.50 (# 2681:25 Unique 3.10, 3.78 A) &rst ixpk= 2681, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1272,1273, igr2=1266,1267, &end # # 86 LEU HA 87 PRO HD+ 2.80 (# 2682:25 Unique 2.18, 2.39 A) &rst ixpk= 2682, nxpk= 25, iat=1248, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1266,1267, &end # # 90 TRP HD1 87 PRO HD+ 5.50 (# 2683:25 Unique 2.55, 3.46 A) &rst ixpk= 2683, nxpk= 25, iat=1316, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1266,1267, &end # # 76 VAL HB 96 PHE HB+ 5.50 (# 2684:25 Unique 2.99, 4.23 A) &rst ixpk= 2684, nxpk= 25, iat=1119, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1417,1418, &end # # 86 LEU HG 86 LEU HB+ 3.50 (# 2686:25 Unique 2.41, 2.77 A) &rst ixpk= 2686, nxpk= 25, iat=1253, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1250,1251, &end # # 86 LEU HG 86 LEU HB- 3.50 (# 2687:25 Unique 2.41, 2.77 A) &rst ixpk= 2687, nxpk= 25, iat=1253, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1250,1251, &end # # 86 LEU MDY 86 LEU HB+ 3.50 (# 2688:25 Unique 2.38, 3.33 A) &rst ixpk= 2688, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1255,1256,1257,1259,1260,1261, igr2=1250,1251, &end # # 91 VAL MGY 86 LEU HB+ 3.50 (# 2689:25 Unique 3.13, 5.87 A) &rst ixpk= 2689, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1338,1339,1340,1342,1343,1344, igr2=1250,1251, &end # # 91 VAL MGY 86 LEU HB- 3.50 (# 2690:25 Unique 3.13, 5.87 A) &rst ixpk= 2690, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1338,1339,1340,1342,1343,1344, igr2=1250,1251, &end # # 90 TRP HB- 86 LEU HB+ 4.50 (# 2691:25 Unique 2.18, 2.93 A) &rst ixpk= 2691, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1312,1313, igr2=1250,1251, &end # # 90 TRP HB- 86 LEU HB- 3.50 (# 2692:25 Unique 2.18, 2.93 A) &rst ixpk= 2692, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1312,1313, igr2=1250,1251, &end # # 0 AMB 25-2:2693 0 AMB 25-1:2693 3.50 (# 2693:25 Double Ambig) &rst ixpk= 2693, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1312,1313,1266,1267, igr2=1250,1251,1250,1251, &end # # 0 AMB 25-2:2694 86 LEU HB- 3.50 (# 2694:25 Single Ambig) &rst ixpk= 2694, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1312,1313,1266,1267, igr2=1250,1251, &end # # 87 PRO HD+ 86 LEU HB+ 5.50 (# 2695:25 Unique 2.20, 3.77 A) &rst ixpk= 2695, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1266,1267, igr2=1250,1251, &end # # 87 PRO HD+ 86 LEU HB- 4.50 (# 2696:25 Unique 2.20, 3.77 A) &rst ixpk= 2696, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1266,1267, igr2=1250,1251, &end # # 86 LEU HA 86 LEU HB+ 3.50 (# 2697:25 Unique 2.40, 2.77 A) &rst ixpk= 2697, nxpk= 25, iat=1248, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1250,1251, &end # # 86 LEU HA 86 LEU HB- 3.50 (# 2698:25 Unique 2.40, 2.77 A) &rst ixpk= 2698, nxpk= 25, iat=1248, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1250,1251, &end # # 86 LEU HN 86 LEU HB+ 3.50 (# 2699:25 Unique 2.40, 3.10 A) &rst ixpk= 2699, nxpk= 25, iat=1246, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1250,1251, &end # # 107 GLN HE2+ 107 GLN HG- 3.50 (# 2701:25 Unique 2.16, 3.14 A) &rst ixpk= 2701, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1592,1593, igr2=1587,1588, &end # # 107 GLN HE2- 107 GLN HG+ 4.50 (# 2702:25 Unique 2.16, 3.14 A) &rst ixpk= 2702, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1592,1593, igr2=1587,1588, &end # # 107 GLN HE2+ 107 GLN HG+ 3.50 (# 2703:25 Unique 2.16, 3.14 A) &rst ixpk= 2703, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1592,1593, igr2=1587,1588, &end # # 108 SER HN 107 GLN HG- 4.50 (# 2704:25 Unique 3.24, 4.10 A) &rst ixpk= 2704, nxpk= 25, iat=1597, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1587,1588, &end # # 107 GLN HN 107 GLN HG- 3.50 (# 2705:25 Unique 2.24, 3.24 A) &rst ixpk= 2705, nxpk= 25, iat=1580, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1587,1588, &end # # 108 SER HN 107 GLN HG+ 3.50 (# 2706:25 Unique 3.24, 4.10 A) &rst ixpk= 2706, nxpk= 25, iat=1597, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1587,1588, &end # # 107 GLN HN 107 GLN HG+ 3.50 (# 2707:25 Unique 2.24, 3.24 A) &rst ixpk= 2707, nxpk= 25, iat=1580, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1587,1588, &end # # 111 VAL MGX 107 GLN HG+ 3.50 (# 2708:25 Unique 2.35, 4.67 A) &rst ixpk= 2708, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1648,1649,1650,1652,1653,1654, igr2=1587,1588, &end # # 111 VAL MGX 107 GLN HG- 3.50 (# 2709:25 Unique 2.35, 4.67 A) &rst ixpk= 2709, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1648,1649,1650,1652,1653,1654, igr2=1587,1588, &end # # 116 ARG HN 14 ARG HB+ 5.50 (# 2712:25 Unique 5.29, 6.69 A) &rst ixpk= 2712, nxpk= 25, iat=1732, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 231, 232, &end # # 111 VAL MGX 104 PRO HB- 4.50 (# 2715:25 Unique 2.87, 6.55 A) &rst ixpk= 2715, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1648,1649,1650,1652,1653,1654, igr2=1554,1555, &end # # 8 CYS HA 8 CYS HB+ 4.50 (# 2720:25 Unique 2.31, 2.76 A) &rst ixpk= 2720, nxpk= 25, iat= 136, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 138, 139, &end # # 86 LEU HN 86 LEU HG 3.50 (# 2725:25 Unique 2.39, 2.69 A) &rst ixpk= 2725, nxpk= 25, iat=1246,1253, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 86 LEU HA 86 LEU HG 4.50 (# 2727:25 Unique 2.97, 3.13 A) &rst ixpk= 2727, nxpk= 25, iat=1248,1253, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 86 LEU HB+ 86 LEU HG 2.80 (# 2729:25 Unique 2.41, 2.77 A) &rst ixpk= 2729, nxpk= 25, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1250,1251, &end # # 86 LEU HB- 86 LEU HG 3.50 (# 2730:25 Unique 2.41, 2.77 A) &rst ixpk= 2730, nxpk= 25, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1250,1251, &end # # 86 LEU MDX 86 LEU HG 2.80 (# 2731:25 Unique 2.40, 2.67 A) &rst ixpk= 2731, nxpk= 25, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1255,1256,1257,1259,1260,1261, &end # # 79 LEU HB- 79 LEU MDX 2.80 (# 2733:25 Unique 2.30, 3.32 A) &rst ixpk= 2733, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1165,1166, igr2=1170,1171,1172,1174,1175,1176, &end # # 79 LEU HG 79 LEU MDX 3.50 (# 2734:25 Unique 2.27, 2.65 A) &rst ixpk= 2734, nxpk= 25, iat=1168, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1170,1171,1172,1174,1175,1176, &end # # 79 LEU HB+ 79 LEU MDX 4.50 (# 2736:25 Unique 2.30, 3.32 A) &rst ixpk= 2736, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1165,1166, igr2=1170,1171,1172,1174,1175,1176, &end # # 77 ILE QG2 79 LEU MDX 3.50 (# 2737:25 Unique 2.09, 4.59 A) &rst ixpk= 2737, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1137,1138,1139, igr2=1170,1171,1172,1174,1175,1176, &end # # 6 PHE HB+ 79 LEU MDX 3.50 (# 2738:25 Unique 2.75, 5.56 A) &rst ixpk= 2738, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 102, 103, igr2=1170,1171,1172,1174,1175,1176, &end # # 15 SER HA 79 LEU MDX 3.50 (# 2739:25 Unique 2.21, 3.55 A) &rst ixpk= 2739, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1170,1171,1172,1174,1175,1176, &end # # 0 AMB 25-2:2741 79 LEU MDX 4.50 (# 2741:25 Single Ambig) &rst ixpk= 2741, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1163, 100, igr2=1170,1171,1172,1174,1175,1176, &end # # 6 PHE HD 79 LEU MDX 4.50 (# 2742:25 Unique 2.31, 6.17 A) &rst ixpk= 2742, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 106, 114, igr2=1170,1171,1172,1174,1175,1176, &end # # 7 VAL HN 79 LEU MDX 5.50 (# 2743:25 Unique 2.68, 5.11 A) &rst ixpk= 2743, nxpk= 25, iat= 118, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1170,1171,1172,1174,1175,1176, &end # # 122 ARG HN 122 ARG HG+ 3.50 (# 2744:25 Unique 2.33, 3.67 A) &rst ixpk= 2744, nxpk= 25, iat=1833, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1840,1841, &end # # 122 ARG HN 122 ARG HG- 3.50 (# 2745:25 Unique 2.33, 3.67 A) &rst ixpk= 2745, nxpk= 25, iat=1833, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1840,1841, &end # # 122 ARG HA 122 ARG HG+ 3.50 (# 2746:25 Unique 2.19, 2.97 A) &rst ixpk= 2746, nxpk= 25, iat=1835, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1840,1841, &end # # 122 ARG HA 122 ARG HG- 3.50 (# 2747:25 Unique 2.19, 2.97 A) &rst ixpk= 2747, nxpk= 25, iat=1835, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1840,1841, &end # # 122 ARG HB- 122 ARG HG+ 4.50 (# 2748:25 Unique 2.26, 2.65 A) &rst ixpk= 2748, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1837,1838, igr2=1840,1841, &end # # 122 ARG HB- 122 ARG HG- 3.50 (# 2749:25 Unique 2.26, 2.65 A) &rst ixpk= 2749, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1837,1838, igr2=1840,1841, &end # # 127 ILE HG1- 126 LEU HG 3.50 (# 2750:25 Unique 3.61, 4.43 A) &rst ixpk= 2750, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1931,1932, &end # # 86 LEU HB+ 86 LEU MDY 2.80 (# 2751:25 Unique 2.38, 3.33 A) &rst ixpk= 2751, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1250,1251, igr2=1255,1256,1257,1259,1260,1261, &end # # 76 VAL MGX 86 LEU MDY 5.50 (# 2752:25 Unique 2.87, 6.55 A) &rst ixpk= 2752, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1=1121,1122,1123,1125,1126,1127, igr2=1255,1256,1257,1259,1260,1261, &end # # 90 TRP HB- 86 LEU MDY 4.50 (# 2753:25 Unique 2.33, 4.32 A) &rst ixpk= 2753, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1312,1313, igr2=1255,1256,1257,1259,1260,1261, &end # # 0 AMB 25-2:2754 86 LEU MDY 3.50 (# 2754:25 Single Ambig) &rst ixpk= 2754, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1=1312,1313,1266,1267, igr2=1255,1256,1257,1259,1260,1261, &end # # 78 SER HB+ 86 LEU MDY 3.50 (# 2755:25 Unique 2.34, 4.49 A) &rst ixpk= 2755, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1154,1155, igr2=1255,1256,1257,1259,1260,1261, &end # # 86 LEU HA 86 LEU MDY 4.50 (# 2756:25 Unique 2.16, 3.84 A) &rst ixpk= 2756, nxpk= 25, iat=1248, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1255,1256,1257,1259,1260,1261, &end # # 96 PHE HD 86 LEU MDY 4.50 (# 2758:25 Unique 4.01, 7.20 A) &rst ixpk= 2758, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1421,1429, igr2=1255,1256,1257,1259,1260,1261, &end # # 7 VAL MGY 86 LEU MDY 4.50 (# 2759:25 Unique 3.21, 5.73 A) &rst ixpk= 2759, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.18, r4= 8.93, igr1= 124, 125, 126, 128, 129, 130, igr2=1255,1256,1257,1259,1260,1261, &end # # 41 ARG HD+ 41 ARG HG+ 3.50 (# 2762:25 Unique 2.24, 2.71 A) &rst ixpk= 2762, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 613, 614, igr2= 610, 611, &end # # 37 LEU MDY 41 ARG HG+ 4.50 (# 2763:25 Unique 3.26, 6.35 A) &rst ixpk= 2763, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 556, 557, 558, 560, 561, 562, igr2= 610, 611, &end # # 116 ARG HG+ 120 LYS HG+ 5.50 (# 2766:25 Unique 3.73, 4.99 A) &rst ixpk= 2766, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1739,1740, igr2=1803,1804, &end # # 118 GLN HG- 120 LYS HG+ 5.50 (# 2767:25 Unique 6.36, 7.34 A) &rst ixpk= 2767, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1770,1771, igr2=1803,1804, &end # # 0 AMB 25-2:2770 49 MET ME 3.50 (# 2770:25 Single Ambig) &rst ixpk= 2770, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1610, 719, igr2= 738, 739, 740, &end # # 52 GLU HG+ 49 MET ME 3.50 (# 2771:25 Unique 2.37, 4.29 A) &rst ixpk= 2771, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 783, 784, igr2= 738, 739, 740, &end # # 45 THR MG2 49 MET ME 3.50 (# 2772:25 Unique 2.77, 5.37 A) &rst ixpk= 2772, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 680, 681, 682, igr2= 738, 739, 740, &end # # 49 MET HN 49 MET ME 4.50 (# 2773:25 Unique 2.86, 4.63 A) &rst ixpk= 2773, nxpk= 25, iat= 727, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 738, 739, 740, &end # # 0 AMB 25-2:2775 76 VAL MGX 5.50 (# 2775:25 Single Ambig) &rst ixpk= 2775, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1099,1308,1362, igr2=1121,1122,1123,1125,1126,1127, &end # # 76 VAL HN 76 VAL MGX 3.50 (# 2776:25 Unique 2.36, 4.19 A) &rst ixpk= 2776, nxpk= 25, iat=1115, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1121,1122,1123,1125,1126,1127, &end # # 96 PHE HD 76 VAL MGX 4.50 (# 2777:25 Unique 2.12, 5.66 A) &rst ixpk= 2777, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1421,1429, igr2=1121,1122,1123,1125,1126,1127, &end # # 90 TRP HZ3 76 VAL MGX 4.50 (# 2779:25 Unique 2.41, 3.70 A) &rst ixpk= 2779, nxpk= 25, iat=1325, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1121,1122,1123,1125,1126,1127, &end # # 76 VAL HA 76 VAL MGX 2.80 (# 2780:25 Unique 2.45, 3.26 A) &rst ixpk= 2780, nxpk= 25, iat=1117, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2=1121,1122,1123,1125,1126,1127, &end # # 90 TRP HA 76 VAL MGX 3.50 (# 2781:25 Unique 2.29, 4.18 A) &rst ixpk= 2781, nxpk= 25, iat=1310, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1121,1122,1123,1125,1126,1127, &end # # 90 TRP HB+ 76 VAL MGX 4.50 (# 2782:25 Unique 2.56, 4.97 A) &rst ixpk= 2782, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1312,1313, igr2=1121,1122,1123,1125,1126,1127, &end # # 73 TYR HB- 76 VAL MGX 3.50 (# 2783:25 Unique 3.00, 5.97 A) &rst ixpk= 2783, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1070,1071, igr2=1121,1122,1123,1125,1126,1127, &end # # 73 TYR HB+ 76 VAL MGX 4.50 (# 2784:25 Unique 3.00, 5.97 A) &rst ixpk= 2784, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1070,1071, igr2=1121,1122,1123,1125,1126,1127, &end # # 93 GLN HG+ 76 VAL MGX 3.50 (# 2785:25 Unique 2.16, 4.47 A) &rst ixpk= 2785, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1369,1370, igr2=1121,1122,1123,1125,1126,1127, &end # # 93 GLN HG- 76 VAL MGX 4.50 (# 2786:25 Unique 2.16, 4.47 A) &rst ixpk= 2786, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1369,1370, igr2=1121,1122,1123,1125,1126,1127, &end # # 5 MET HB+ 76 VAL MGX 3.50 (# 2787:25 Unique 2.14, 4.91 A) &rst ixpk= 2787, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 85, 86, igr2=1121,1122,1123,1125,1126,1127, &end # # 86 LEU MDY 76 VAL MGX 5.50 (# 2788:25 Unique 2.87, 6.55 A) &rst ixpk= 2788, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1=1255,1256,1257,1259,1260,1261, igr2=1121,1122,1123,1125,1126,1127, &end # # 75 VAL MGY 76 VAL MGX 5.50 (# 2789:25 Unique 4.58, 7.60 A) &rst ixpk= 2789, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 9.99, r4=10.74, igr1=1105,1106,1107,1109,1110,1111, igr2=1121,1122,1123,1125,1126,1127, &end # # 0 AMB 25-2:2790 76 VAL MGX 5.50 (# 2790:25 Single Ambig) &rst ixpk= 2790, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 81, 118, igr2=1121,1122,1123,1125,1126,1127, &end # # 116 ARG HA 50 MET ME 4.50 (# 2791:25 Unique 4.48, 5.55 A) &rst ixpk= 2791, nxpk= 25, iat=1734, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 755, 756, 757, &end # # 112 PHE HA 50 MET ME 5.50 (# 2792:25 Unique 4.76, 5.75 A) &rst ixpk= 2792, nxpk= 25, iat=1660, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 755, 756, 757, &end # # 49 MET HA 50 MET ME 5.50 (# 2793:25 Unique 4.13, 5.61 A) &rst ixpk= 2793, nxpk= 25, iat= 729, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 755, 756, 757, &end # # 112 PHE HD 50 MET ME 3.50 (# 2795:25 Unique 2.83, 6.14 A) &rst ixpk= 2795, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1666,1674, igr2= 755, 756, 757, &end # # 50 MET HN 50 MET ME 4.50 (# 2796:25 Unique 2.85, 4.36 A) &rst ixpk= 2796, nxpk= 25, iat= 744, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 755, 756, 757, &end # # 0 AMB 25-2:2797 50 MET ME 4.50 (# 2797:25 Single Ambig) &rst ixpk= 2797, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1732,1678, igr2= 755, 756, 757, &end # # 0 AMB 25-2:2798 50 MET ME 4.50 (# 2798:25 Single Ambig) &rst ixpk= 2798, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.49, r4= 7.24, igr1=1662,1663, 700, igr2= 755, 756, 757, &end # # 17 MET HG+ 50 MET ME 3.50 (# 2800:25 Unique 2.18, 4.05 A) &rst ixpk= 2800, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 286, 287, igr2= 755, 756, 757, &end # # 50 MET HG+ 50 MET ME 4.50 (# 2801:25 Unique 2.31, 3.31 A) &rst ixpk= 2801, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 751, 752, igr2= 755, 756, 757, &end # # 49 MET HG+ 50 MET ME 3.50 (# 2802:25 Unique 3.72, 5.18 A) &rst ixpk= 2802, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 734, 735, igr2= 755, 756, 757, &end # # 49 MET HB- 50 MET ME 3.50 (# 2803:25 Unique 2.08, 3.39 A) &rst ixpk= 2803, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 731, 732, igr2= 755, 756, 757, &end # # 0 AMB 25-2:2804 50 MET ME 3.50 (# 2804:25 Single Ambig) &rst ixpk= 2804, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.06, r4= 6.81, igr1= 797, 798, 799, 801, 802, 803, 855, 856, 818, igr2= 755, 756, 757, &end # # 55 ILE QG2 17 MET ME 2.80 (# 2805:25 Unique 2.10, 3.61 A) &rst ixpk= 2805, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 820, 821, 822, igr2= 290, 291, 292, &end # # 0 AMB 25-2:2806 17 MET ME 4.50 (# 2806:25 Single Ambig) &rst ixpk= 2806, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.07, r4= 7.82, igr1=1806,1807, 386, 387, 388, igr2= 290, 291, 292, &end # # 50 MET HB- 17 MET ME 2.80 (# 2807:25 Unique 2.98, 4.55 A) &rst ixpk= 2807, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 748, 749, igr2= 290, 291, 292, &end # # 50 MET HG+ 17 MET ME 3.50 (# 2808:25 Unique 2.04, 3.81 A) &rst ixpk= 2808, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 751, 752, igr2= 290, 291, 292, &end # # 17 MET HG+ 17 MET ME 5.50 (# 2809:25 Unique 2.39, 3.79 A) &rst ixpk= 2809, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 286, 287, igr2= 290, 291, 292, &end # # 20 GLY HA+ 17 MET ME 3.50 (# 2810:25 Unique 2.16, 3.66 A) &rst ixpk= 2810, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 323, 324, igr2= 290, 291, 292, &end # # 21 PHE HA 17 MET ME 4.50 (# 2812:25 Unique 3.54, 4.91 A) &rst ixpk= 2812, nxpk= 25, iat= 330, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 290, 291, 292, &end # # 17 MET HA 17 MET ME 3.50 (# 2813:25 Unique 1.94, 3.08 A) &rst ixpk= 2813, nxpk= 25, iat= 281, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 290, 291, 292, &end # # 21 PHE HD 17 MET ME 3.50 (# 2814:25 Unique 3.24, 4.60 A) &rst ixpk= 2814, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 336, 344, igr2= 290, 291, 292, &end # # 21 PHE HE 17 MET ME 4.50 (# 2815:25 Unique 3.62, 4.71 A) &rst ixpk= 2815, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 338, 342, igr2= 290, 291, 292, &end # # 20 GLY HN 17 MET ME 3.50 (# 2816:25 Unique 3.05, 3.86 A) &rst ixpk= 2816, nxpk= 25, iat= 321, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 290, 291, 292, &end # # 21 PHE HN 17 MET ME 3.50 (# 2817:25 Unique 2.24, 3.36 A) &rst ixpk= 2817, nxpk= 25, iat= 328, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 290, 291, 292, &end # # 100 GLN HE2- 100 GLN HG+ 5.50 (# 2819:25 Unique 2.22, 3.42 A) &rst ixpk= 2819, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1496,1497, igr2=1491,1492, &end # # 53 VAL MGX 116 ARG HD+ 3.50 (# 2820:25 Unique 2.17, 4.45 A) &rst ixpk= 2820, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 797, 798, 799, 801, 802, 803, igr2=1742,1743, &end # # 49 MET HB- 116 ARG HD+ 4.50 (# 2821:25 Unique 3.30, 5.02 A) &rst ixpk= 2821, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 731, 732, igr2=1742,1743, &end # # 0 AMB 25-2:2822 0 AMB 25-1:2822 3.50 (# 2822:25 Double Ambig) &rst ixpk= 2822, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1=1736,1737,1739,1740, igr2=1742,1743,1742,1743, &end # # 116 ARG HG+ 116 ARG HD+ 3.50 (# 2823:25 Unique 2.40, 2.76 A) &rst ixpk= 2823, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1739,1740, igr2=1742,1743, &end # # 116 ARG HB+ 116 ARG HD+ 4.50 (# 2824:25 Unique 2.15, 2.75 A) &rst ixpk= 2824, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1736,1737, igr2=1742,1743, &end # # 21 PHE HD 116 ARG HD+ 5.50 (# 2825:25 Unique 6.06, 7.21 A) &rst ixpk= 2825, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 336, 344, igr2=1742,1743, &end # # 107 GLN HN 107 GLN HB+ 4.50 (# 2827:25 Unique 2.14, 2.90 A) &rst ixpk= 2827, nxpk= 25, iat=1580, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1584,1585, &end # # 0 AMB 25-2:2828 53 VAL MGX 4.50 (# 2828:25 Single Ambig) &rst ixpk= 2828, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1= 780, 781,1739,1740, igr2= 797, 798, 799, 801, 802, 803, &end # # 37 LEU MDX 61 THR HB 5.50 (# 2829:25 Unique 2.04, 4.36 A) &rst ixpk= 2829, nxpk= 25, iat= -1, 903, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 556, 557, 558, 560, 561, 562, &end # # 0 AMB 25-2:2830 65 ILE QD1 5.50 (# 2830:25 Single Ambig) &rst ixpk= 2830, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1=1248,1154,1155, igr2= 963, 964, 965, &end # # 73 TYR HD 3 LYS HE+ 4.50 (# 2831:25 Unique 3.09, 4.65 A) &rst ixpk= 2831, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1074,1083, igr2= 56, 57, &end # # 0 AMB 25-2:2833 0 AMB 25-1:2833 4.50 (# 2833:25 Double Ambig) &rst ixpk= 2833, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 510, 511, 512, 85, 86, igr2= 56, 57, 56, 57, &end # # 105 ASP HA 105 ASP HB+ 3.50 (# 2834:25 Unique 2.43, 2.76 A) &rst ixpk= 2834, nxpk= 25, iat=1563, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1565,1566, &end # # 122 ARG HG+ 122 ARG HB- 4.50 (# 2835:25 Unique 2.26, 2.65 A) &rst ixpk= 2835, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1840,1841, igr2=1837,1838, &end # # 0 AMB 25-2:2836 126 LEU HG 5.50 (# 2836:25 Single Ambig) &rst ixpk= 2836, nxpk= 25, iat= -1,1909, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1963,1964, 34, 35, &end # # 0 AMB 25-2:2838 0 AMB 25-1:2838 5.50 (# 2838:25 Double Ambig) &rst ixpk= 2838, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1= 480, 83, 67, igr2= 56, 57, 56, 57, 56, 57, &end # # 3 LYS HA 3 LYS HE+ 5.50 (# 2839:25 Unique 4.17, 4.42 A) &rst ixpk= 2839, nxpk= 25, iat= 45, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 56, 57, &end # # 96 PHE HD 78 SER HB+ 4.50 (# 2843:25 Unique 3.72, 6.46 A) &rst ixpk= 2843, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1421,1429, igr2=1154,1155, &end # # 96 PHE HD 78 SER HB- 4.50 (# 2844:25 Unique 3.72, 6.46 A) &rst ixpk= 2844, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1421,1429, igr2=1154,1155, &end # # 25 LEU HN 24 THR HA 3.50 (# 2845:25 Unique 3.59, 3.60 A) &rst ixpk= 2845, nxpk= 25, iat= 394, 382, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 24 THR HN 24 THR HA 3.50 (# 2846:25 Unique 2.83, 2.86 A) &rst ixpk= 2846, nxpk= 25, iat= 380, 382, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 27 ALA HN 24 THR HA 5.50 (# 2847:25 Unique 4.40, 4.59 A) &rst ixpk= 2847, nxpk= 25, iat= 420, 382, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 55 ILE QD1 24 THR HA 5.50 (# 2850:25 Unique 5.37, 6.25 A) &rst ixpk= 2850, nxpk= 25, iat= -1, 382, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 827, 828, 829, &end # # 78 SER HA 78 SER HB- 4.50 (# 2851:25 Unique 2.23, 2.60 A) &rst ixpk= 2851, nxpk= 25, iat=1152, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1154,1155, &end # # 78 SER HA 78 SER HB+ 3.50 (# 2852:25 Unique 2.23, 2.60 A) &rst ixpk= 2852, nxpk= 25, iat=1152, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1154,1155, &end # # 36 GLY HN 36 GLY HA+ 4.50 (# 2853:25 Unique 2.21, 2.60 A) &rst ixpk= 2853, nxpk= 25, iat= 540, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 542, 543, &end # # 4 VAL HN 4 VAL HA 5.50 (# 2860:25 Unique 2.96, 2.97 A) &rst ixpk= 2860, nxpk= 25, iat= 65, 67, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 17 MET HB+ 17 MET HA 2.80 (# 2862:25 Unique 2.37, 2.77 A) &rst ixpk= 2862, nxpk= 25, iat= -1, 281, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 283, 284, &end # # 115 VAL HN 115 VAL MGX 4.50 (# 2864:25 Unique 2.22, 3.84 A) &rst ixpk= 2864, nxpk= 25, iat=1716, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1722,1723,1724,1726,1727,1728, &end # # 0 AMB 25-2:2865 115 VAL MGX 5.50 (# 2865:25 Single Ambig) &rst ixpk= 2865, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1520,1780, igr2=1722,1723,1724,1726,1727,1728, &end # # 55 ILE QG2 24 THR MG2 5.50 (# 2868:25 Unique 5.82, 7.83 A) &rst ixpk= 2868, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.93, r4= 8.68, igr1= 820, 821, 822, igr2= 386, 387, 388, &end # # 55 ILE QD1 24 THR MG2 3.50 (# 2869:25 Unique 2.57, 4.95 A) &rst ixpk= 2869, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 827, 828, 829, igr2= 386, 387, 388, &end # # 24 THR HN 24 THR MG2 3.50 (# 2871:25 Unique 3.96, 4.30 A) &rst ixpk= 2871, nxpk= 25, iat= 380, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 386, 387, 388, &end # # 0 AMB 25-2:2872 114 THR MG2 5.50 (# 2872:25 Single Ambig) &rst ixpk= 2872, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.64, r4= 9.39, igr1=1767,1768,1720,1682,1683, igr2=1708,1709,1710, &end # # 114 THR HN 113 ARG HB- 4.50 (# 2873:25 Unique 2.43, 3.22 A) &rst ixpk= 2873, nxpk= 25, iat=1702, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1682,1683, &end # # 99 TRP HZ2 77 ILE QD1 3.50 (# 2875:25 Unique 2.37, 3.21 A) &rst ixpk= 2875, nxpk= 25, iat=1473, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2=1144,1145,1146, &end # # 0 AMB 25-2:2880 17 MET ME 3.50 (# 2880:25 Single Ambig) &rst ixpk= 2880, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 748, 749, 283, 284, igr2= 290, 291, 292, &end # # 50 MET HG- 17 MET ME 2.80 (# 2881:25 Unique 2.04, 3.81 A) &rst ixpk= 2881, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 751, 752, igr2= 290, 291, 292, &end # # 45 THR HA 49 MET ME 5.50 (# 2882:25 Unique 3.84, 6.16 A) &rst ixpk= 2882, nxpk= 25, iat= 676, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 738, 739, 740, &end # # 112 PHE HB- 49 MET ME 4.50 (# 2884:25 Unique 4.02, 4.96 A) &rst ixpk= 2884, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1662,1663, igr2= 738, 739, 740, &end # # 50 MET HN 49 MET ME 5.50 (# 2885:25 Unique 5.02, 6.37 A) &rst ixpk= 2885, nxpk= 25, iat= 744, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 738, 739, 740, &end # # 120 LYS HN 119 VAL MGY 5.50 (# 2887:25 Unique 3.40, 4.65 A) &rst ixpk= 2887, nxpk= 25, iat=1796, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1786,1787,1788,1790,1791,1792, &end # # 68 PHE HD 5 MET ME 3.50 (# 2888:25 Unique 2.55, 4.32 A) &rst ixpk= 2888, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1006,1014, igr2= 92, 93, 94, &end # # 73 TYR HE 5 MET ME 4.50 (# 2889:25 Unique 2.48, 4.17 A) &rst ixpk= 2889, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1076,1081, igr2= 92, 93, 94, &end # # 73 TYR HD 5 MET ME 4.50 (# 2890:25 Unique 3.73, 5.55 A) &rst ixpk= 2890, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1074,1083, igr2= 92, 93, 94, &end # # 0 AMB 25-2:2891 5 MET ME 3.50 (# 2891:25 Single Ambig) &rst ixpk= 2891, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1008,1012,1323, igr2= 92, 93, 94, &end # # 90 TRP HZ3 5 MET ME 4.50 (# 2892:25 Unique 4.63, 5.51 A) &rst ixpk= 2892, nxpk= 25, iat=1325, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 92, 93, 94, &end # # 5 MET HA 5 MET ME 5.50 (# 2893:25 Unique 3.24, 4.32 A) &rst ixpk= 2893, nxpk= 25, iat= 83, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 92, 93, 94, &end # # 33 THR HB 5 MET ME 4.50 (# 2895:25 Unique 2.41, 3.27 A) &rst ixpk= 2895, nxpk= 25, iat= 508, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 92, 93, 94, &end # # 68 PHE HB+ 5 MET ME 3.50 (# 2896:25 Unique 2.35, 4.36 A) &rst ixpk= 2896, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1002,1003, igr2= 92, 93, 94, &end # # 68 PHE HB- 5 MET ME 4.50 (# 2897:25 Unique 2.35, 4.36 A) &rst ixpk= 2897, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1002,1003, igr2= 92, 93, 94, &end # # 35 CYS HB+ 5 MET ME 4.50 (# 2898:25 Unique 2.24, 4.04 A) &rst ixpk= 2898, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 533, 534, igr2= 92, 93, 94, &end # # 35 CYS HB- 5 MET ME 3.50 (# 2899:25 Unique 2.24, 4.04 A) &rst ixpk= 2899, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 533, 534, igr2= 92, 93, 94, &end # # 70 ALA HA 5 MET ME 5.50 (# 2900:25 Unique 4.30, 5.64 A) &rst ixpk= 2900, nxpk= 25, iat=1034, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2= 92, 93, 94, &end # # 33 THR MG2 5 MET ME 2.80 (# 2901:25 Unique 2.38, 4.12 A) &rst ixpk= 2901, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.04, r4= 4.79, igr1= 510, 511, 512, igr2= 92, 93, 94, &end # # 0 AMB 25-2:2908 125 ASN HB- 5.50 (# 2908:25 Single Ambig) &rst ixpk= 2908, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1873,1857, igr2=1892,1893, &end # # 15 SER HB- 99 TRP HB+ 5.50 (# 2914:25 Unique 5.88, 7.42 A) &rst ixpk= 2914, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 255, 256, igr2=1464,1465, &end # # 95 ILE HN 94 GLU HG- 4.50 (# 2917:25 Unique 2.93, 3.71 A) &rst ixpk= 2917, nxpk= 25, iat=1394, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1386,1387, &end # # 68 PHE HN 65 ILE HA 3.50 (# 2919:25 Unique 3.56, 3.70 A) &rst ixpk= 2919, nxpk= 25, iat= 998, 952, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 65 ILE HG1- 65 ILE HA 2.80 (# 2920:25 Unique 2.40, 2.76 A) &rst ixpk= 2920, nxpk= 25, iat= -1, 952, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 960, 961, &end # # 85 ASN HD2- 85 ASN HB- 4.50 (# 2921:25 Unique 2.30, 3.41 A) &rst ixpk= 2921, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1241,1242, igr2=1236,1237, &end # # 79 LEU MDX 79 LEU HA 3.50 (# 2922:25 Unique 2.34, 4.25 A) &rst ixpk= 2922, nxpk= 25, iat= -1,1163, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1170,1171,1172,1174,1175,1176, &end # # 79 LEU MDY 79 LEU HA 3.50 (# 2923:25 Unique 2.34, 4.25 A) &rst ixpk= 2923, nxpk= 25, iat= -1,1163, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1170,1171,1172,1174,1175,1176, &end # # 79 LEU HB+ 79 LEU HA 2.80 (# 2924:25 Unique 2.33, 2.75 A) &rst ixpk= 2924, nxpk= 25, iat= -1,1163, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1165,1166, &end # # 29 LYS HA 29 LYS HD+ 3.50 (# 2926:25 Unique 2.14, 2.64 A) &rst ixpk= 2926, nxpk= 25, iat= 439, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 447, 448, &end # # 2 LYS HN 2 LYS HD- 5.50 (# 2927:25 Unique 1.62, 2.82 A) &rst ixpk= 2927, nxpk= 25, iat= 21, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 31, 32, &end # # 10 ARG HA 10 ARG HG+ 5.50 (# 2928:25 Unique 2.28, 3.20 A) &rst ixpk= 2928, nxpk= 25, iat= 169, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 174, 175, &end # # 10 ARG HA 10 ARG HG- 3.50 (# 2929:25 Unique 2.28, 3.20 A) &rst ixpk= 2929, nxpk= 25, iat= 169, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 174, 175, &end # # 10 ARG HD+ 10 ARG HG+ 3.50 (# 2930:25 Unique 2.25, 2.68 A) &rst ixpk= 2930, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 177, 178, igr2= 174, 175, &end # # 10 ARG HD+ 10 ARG HG- 2.80 (# 2931:25 Unique 2.25, 2.68 A) &rst ixpk= 2931, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 177, 178, igr2= 174, 175, &end # # 116 ARG HD+ 53 VAL MGY 4.50 (# 2932:25 Unique 2.17, 4.45 A) &rst ixpk= 2932, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1742,1743, igr2= 797, 798, 799, 801, 802, 803, &end # # 54 GLY HA- 53 VAL MGY 5.50 (# 2933:25 Unique 4.51, 6.57 A) &rst ixpk= 2933, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1= 809, 810, igr2= 797, 798, 799, 801, 802, 803, &end # # 0 AMB 25-2:2935 53 VAL MGY 3.50 (# 2935:25 Single Ambig) &rst ixpk= 2935, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.94, r4= 6.69, igr1= 780, 781,1739,1740, igr2= 797, 798, 799, 801, 802, 803, &end # # 90 TRP HD1 87 PRO HG+ 4.50 (# 2936:25 Unique 2.21, 3.12 A) &rst ixpk= 2936, nxpk= 25, iat=1316, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1269,1270, &end # # 90 TRP HD1 87 PRO HG- 4.50 (# 2937:25 Unique 2.21, 3.12 A) &rst ixpk= 2937, nxpk= 25, iat=1316, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1269,1270, &end # # 0 AMB 25-2:2938 0 AMB 25-1:2938 4.50 (# 2938:25 Double Ambig) &rst ixpk= 2938, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1248, 971, igr2=1269,1270,1269,1270, &end # # 87 PRO HD+ 87 PRO HG+ 3.50 (# 2939:25 Unique 2.27, 2.60 A) &rst ixpk= 2939, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1266,1267, igr2=1269,1270, &end # # 87 PRO HD+ 87 PRO HG- 3.50 (# 2940:25 Unique 2.27, 2.60 A) &rst ixpk= 2940, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1266,1267, igr2=1269,1270, &end # # 87 PRO HD- 87 PRO HG+ 3.50 (# 2941:25 Unique 2.27, 2.60 A) &rst ixpk= 2941, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1266,1267, igr2=1269,1270, &end # # 87 PRO HD- 87 PRO HG- 3.50 (# 2942:25 Unique 2.27, 2.60 A) &rst ixpk= 2942, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1266,1267, igr2=1269,1270, &end # # 87 PRO HB+ 87 PRO HG+ 2.80 (# 2943:25 Unique 2.28, 2.61 A) &rst ixpk= 2943, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1272,1273, igr2=1269,1270, &end # # 87 PRO HB+ 87 PRO HG- 2.80 (# 2944:25 Unique 2.28, 2.61 A) &rst ixpk= 2944, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1272,1273, igr2=1269,1270, &end # # 0 AMB 25-2:2945 0 AMB 25-1:2945 4.50 (# 2945:25 Double Ambig) &rst ixpk= 2945, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.02, r4= 8.77, igr1= 960, 961,1255,1256,1257,1259,1260,1261, igr2=1269,1270,1269,1270, &end # # 65 ILE HG1- 87 PRO HG- 4.50 (# 2946:25 Unique 4.20, 5.96 A) &rst ixpk= 2946, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 960, 961, igr2=1269,1270, &end # # 65 ILE QD1 87 PRO HG+ 5.50 (# 2947:25 Unique 4.49, 6.07 A) &rst ixpk= 2947, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 963, 964, 965, igr2=1269,1270, &end # # 100 GLN HB+ 100 GLN HA 2.80 (# 2950:25 Unique 2.24, 2.58 A) &rst ixpk= 2950, nxpk= 25, iat= -1,1486, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1488,1489, &end # # 34 SER HN 19 GLU HB+ 4.50 (# 2951:25 Unique 4.38, 5.02 A) &rst ixpk= 2951, nxpk= 25, iat= 518, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 310, 311, &end # # 60 GLN HE2- 19 GLU HB+ 5.50 (# 2952:25 Unique 1.88, 3.20 A) &rst ixpk= 2952, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 894, 895, igr2= 310, 311, &end # # 79 LEU MDX 79 LEU HB- 3.50 (# 2953:25 Unique 2.30, 3.32 A) &rst ixpk= 2953, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1170,1171,1172,1174,1175,1176, igr2=1165,1166, &end # # 79 LEU MDY 79 LEU HB- 3.50 (# 2954:25 Unique 2.30, 3.32 A) &rst ixpk= 2954, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1170,1171,1172,1174,1175,1176, igr2=1165,1166, &end # # 79 LEU HG 79 LEU HB- 3.50 (# 2955:25 Unique 2.39, 2.83 A) &rst ixpk= 2955, nxpk= 25, iat=1168, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1165,1166, &end # # 100 GLN HB- 79 LEU HB- 5.50 (# 2956:25 Unique 5.93, 7.59 A) &rst ixpk= 2956, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1488,1489, igr2=1165,1166, &end # # 79 LEU HA 79 LEU HB+ 4.50 (# 2959:25 Unique 2.33, 2.75 A) &rst ixpk= 2959, nxpk= 25, iat=1163, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1165,1166, &end # # 79 LEU HA 79 LEU HB- 4.50 (# 2960:25 Unique 2.33, 2.75 A) &rst ixpk= 2960, nxpk= 25, iat=1163, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1165,1166, &end # # 14 ARG HD+ 79 LEU HB- 4.50 (# 2961:25 Unique 2.62, 4.80 A) &rst ixpk= 2961, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 237, 238, igr2=1165,1166, &end # # 10 ARG HG- 10 ARG HA 3.50 (# 2962:25 Unique 2.28, 3.20 A) &rst ixpk= 2962, nxpk= 25, iat= -1, 169, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 174, 175, &end # # 10 ARG HB+ 10 ARG HA 3.50 (# 2963:25 Unique 2.40, 2.84 A) &rst ixpk= 2963, nxpk= 25, iat= -1, 169, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 171, 172, &end # # 10 ARG HB- 10 ARG HA 3.50 (# 2964:25 Unique 2.40, 2.84 A) &rst ixpk= 2964, nxpk= 25, iat= -1, 169, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 171, 172, &end # # 38 GLU HG- 10 ARG HA 4.50 (# 2966:25 Unique 2.51, 4.74 A) &rst ixpk= 2966, nxpk= 25, iat= -1, 169, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 573, 574, &end # # 10 ARG HD+ 10 ARG HA 4.50 (# 2967:25 Unique 2.11, 3.39 A) &rst ixpk= 2967, nxpk= 25, iat= -1, 169, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 177, 178, &end # # 10 ARG HN 10 ARG HA 4.50 (# 2968:25 Unique 2.21, 2.45 A) &rst ixpk= 2968, nxpk= 25, iat= 167, 169, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 104 PRO HA 107 GLN HB+ 4.50 (# 2969:25 Unique 2.38, 3.48 A) &rst ixpk= 2969, nxpk= 25, iat=1557, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1584,1585, &end # # 100 GLN HE2+ 100 GLN HG- 3.50 (# 2970:25 Unique 2.22, 3.42 A) &rst ixpk= 2970, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1496,1497, igr2=1491,1492, &end # # 100 GLN HN 100 GLN HG+ 5.50 (# 2971:25 Unique 1.87, 3.43 A) &rst ixpk= 2971, nxpk= 25, iat=1484, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1491,1492, &end # # 120 LYS HE- 25 LEU MDY 3.50 (# 2972:25 Unique 2.27, 4.75 A) &rst ixpk= 2972, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1809,1810, igr2= 403, 404, 405, 407, 408, 409, &end # # 120 LYS HE+ 25 LEU MDY 3.50 (# 2973:25 Unique 2.27, 4.75 A) &rst ixpk= 2973, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1809,1810, igr2= 403, 404, 405, 407, 408, 409, &end # # 129 LYS HN 129 LYS HG+ 3.50 (# 2974:25 Unique 2.18, 2.95 A) &rst ixpk= 2974, nxpk= 25, iat=1950, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1957,1958, &end # # 122 ARG HN 123 VAL MGY 5.50 (# 2975:25 Unique 4.39, 6.14 A) &rst ixpk= 2975, nxpk= 25, iat=1833, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1863,1864,1865,1867,1868,1869, &end # # 87 PRO HD+ 86 LEU MDX 4.50 (# 2979:25 Unique 2.72, 4.99 A) &rst ixpk= 2979, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1266,1267, igr2=1255,1256,1257,1259,1260,1261, &end # # 129 LYS HB+ 129 LYS HE+ 3.50 (# 2982:25 Unique 2.28, 4.11 A) &rst ixpk= 2982, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1954,1955, igr2=1963,1964, &end # # 0 AMB 25-2:2983 0 AMB 25-1:2983 5.50 (# 2983:25 Double Ambig) &rst ixpk= 2983, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.78, r4= 8.53, igr1=1163,1462, igr2=1452,1453,1452,1453, &end # # 122 ARG HD+ 122 ARG HG+ 3.50 (# 2984:25 Unique 2.37, 2.74 A) &rst ixpk= 2984, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1843,1844, igr2=1840,1841, &end # # 122 ARG HD+ 122 ARG HG- 3.50 (# 2985:25 Unique 2.37, 2.74 A) &rst ixpk= 2985, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1843,1844, igr2=1840,1841, &end # # 99 TRP HE3 79 LEU MDY 3.50 (# 2986:25 Unique 2.43, 4.47 A) &rst ixpk= 2986, nxpk= 25, iat=1479, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1170,1171,1172,1174,1175,1176, &end # # 99 TRP HZ3 79 LEU MDY 5.50 (# 2987:25 Unique 3.76, 6.06 A) &rst ixpk= 2987, nxpk= 25, iat=1477, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1170,1171,1172,1174,1175,1176, &end # # 79 LEU HA 79 LEU MDY 4.50 (# 2988:25 Unique 2.34, 4.25 A) &rst ixpk= 2988, nxpk= 25, iat=1163, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1170,1171,1172,1174,1175,1176, &end # # 99 TRP HB- 79 LEU MDY 4.50 (# 2989:25 Unique 2.25, 4.43 A) &rst ixpk= 2989, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1464,1465, igr2=1170,1171,1172,1174,1175,1176, &end # # 99 TRP HB+ 79 LEU MDY 4.50 (# 2990:25 Unique 2.25, 4.43 A) &rst ixpk= 2990, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1464,1465, igr2=1170,1171,1172,1174,1175,1176, &end # # 79 LEU HB+ 79 LEU MDY 3.50 (# 2991:25 Unique 2.30, 3.32 A) &rst ixpk= 2991, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1165,1166, igr2=1170,1171,1172,1174,1175,1176, &end # # 79 LEU HG 79 LEU MDY 3.50 (# 2993:25 Unique 2.27, 2.65 A) &rst ixpk= 2993, nxpk= 25, iat=1168, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2=1170,1171,1172,1174,1175,1176, &end # # 18 ALA MB 79 LEU MDY 4.50 (# 2995:25 Unique 3.25, 5.25 A) &rst ixpk= 2995, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.28, r4= 8.03, igr1= 300, 301, 302, igr2=1170,1171,1172,1174,1175,1176, &end # # 79 LEU HA 79 LEU HG 4.50 (# 2996:25 Unique 2.26, 2.47 A) &rst ixpk= 2996, nxpk= 25, iat=1163,1168, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 79 LEU MDY 79 LEU HG 3.50 (# 2997:25 Unique 2.27, 2.65 A) &rst ixpk= 2997, nxpk= 25, iat= -1,1168, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1170,1171,1172,1174,1175,1176, &end # # 79 LEU MDX 79 LEU HG 2.80 (# 2998:25 Unique 2.27, 2.65 A) &rst ixpk= 2998, nxpk= 25, iat= -1,1168, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1170,1171,1172,1174,1175,1176, &end # # 120 LYS HB- 120 LYS HE+ 5.50 (# 2999:25 Unique 2.13, 3.73 A) &rst ixpk= 2999, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1800,1801, igr2=1809,1810, &end # # 104 PRO HG+ 104 PRO HD- 3.50 (# 3000:25 Unique 2.20, 2.57 A) &rst ixpk= 3000, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1551,1552, igr2=1548,1549, &end # # 104 PRO HG+ 104 PRO HD+ 3.50 (# 3001:25 Unique 2.20, 2.57 A) &rst ixpk= 3001, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1551,1552, igr2=1548,1549, &end # # 51 GLU HA 53 VAL MGX 5.50 (# 3002:25 Unique 5.08, 6.67 A) &rst ixpk= 3002, nxpk= 25, iat= 763, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 797, 798, 799, 801, 802, 803, &end # # 49 MET HA 53 VAL MGX 5.50 (# 3003:25 Unique 4.62, 6.70 A) &rst ixpk= 3003, nxpk= 25, iat= 729, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 797, 798, 799, 801, 802, 803, &end # # 96 PHE HB- 91 VAL MGY 5.50 (# 3005:25 Unique 3.79, 6.16 A) &rst ixpk= 3005, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1417,1418, igr2=1338,1339,1340,1342,1343,1344, &end # # 0 AMB 25-2:3007 0 AMB 25-1:3007 2.80 (# 3007:25 Double Ambig) &rst ixpk= 3007, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.96, r4= 4.71, igr1= 306, 321, igr2= 310, 311, 310, 311, &end # # 79 LEU HG 79 LEU HB+ 5.50 (# 3008:25 Unique 2.39, 2.83 A) &rst ixpk= 3008, nxpk= 25, iat=1168, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1165,1166, &end # # 0 AMB 25-2:3009 112 PHE HA 5.50 (# 3009:25 Single Ambig) &rst ixpk= 3009, nxpk= 25, iat= -1,1660, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1=1548,1549,1629, &end # # 41 ARG HA 62 SER HB+ 5.50 (# 3010:25 Unique 2.82, 5.00 A) &rst ixpk= 3010, nxpk= 25, iat= 605, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 917, 918, &end # # 113 ARG HD- 49 MET ME 5.50 (# 3012:25 Unique 3.01, 5.48 A) &rst ixpk= 3012, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1688,1689, igr2= 738, 739, 740, &end # # 5 MET HG+ 34 SER HA 5.50 (# 3013:25 Unique 3.96, 4.80 A) &rst ixpk= 3013, nxpk= 25, iat= -1, 520, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 88, 89, &end # # 0 AMB 25-2:3014 34 SER HA 5.50 (# 3014:25 Single Ambig) &rst ixpk= 3014, nxpk= 25, iat= -1, 520, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 100, 531, &end # # 88 PRO HA 87 PRO HB+ 4.50 (# 3015:25 Unique 4.80, 5.29 A) &rst ixpk= 3015, nxpk= 25, iat=1289, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1272,1273, &end # # 21 PHE HB+ 123 VAL HB 3.50 (# 3016:25 Unique 3.44, 3.79 A) &rst ixpk= 3016, nxpk= 25, iat= -1,1861, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 332, 333, &end # # 112 PHE HB+ 111 VAL HB 5.50 (# 3017:25 Unique 4.90, 5.67 A) &rst ixpk= 3017, nxpk= 25, iat= -1,1646, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1662,1663, &end # # 120 LYS HE- 123 VAL HB 4.50 (# 3018:25 Unique 4.22, 4.71 A) &rst ixpk= 3018, nxpk= 25, iat= -1,1861, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1809,1810, &end # # 120 LYS HA 123 VAL HB 2.80 (# 3019:25 Unique 2.63, 2.82 A) &rst ixpk= 3019, nxpk= 25, iat=1798,1861, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 90 TRP HD1 87 PRO HB- 3.50 (# 3020:25 Unique 2.29, 4.05 A) &rst ixpk= 3020, nxpk= 25, iat=1316, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1272,1273, &end # # 88 PRO HD+ 87 PRO HB- 2.80 (# 3021:25 Unique 2.25, 3.02 A) &rst ixpk= 3021, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1280,1281, igr2=1272,1273, &end # # 87 PRO HD- 87 PRO HB+ 3.50 (# 3023:25 Unique 3.10, 3.78 A) &rst ixpk= 3023, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1266,1267, igr2=1272,1273, &end # # 67 ASN HD2+ 64 PRO HD+ 4.50 (# 3027:25 Unique 2.25, 4.31 A) &rst ixpk= 3027, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 993, 994, igr2= 937, 938, &end # # 64 PRO HG+ 64 PRO HD+ 3.50 (# 3028:25 Unique 2.32, 2.60 A) &rst ixpk= 3028, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 940, 941, igr2= 937, 938, &end # # 0 AMB 25-2:3029 0 AMB 25-1:3029 3.50 (# 3029:25 Double Ambig) &rst ixpk= 3029, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.56, r4= 6.31, igr1= 988, 989, 943, 944, igr2= 937, 938, 937, 938, &end # # 64 PRO HB- 64 PRO HD+ 2.80 (# 3030:25 Unique 2.67, 3.66 A) &rst ixpk= 3030, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 943, 944, igr2= 937, 938, &end # # 87 PRO HB- 87 PRO HD- 3.50 (# 3031:25 Unique 3.10, 3.78 A) &rst ixpk= 3031, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1272,1273, igr2=1266,1267, &end # # 86 LEU MDX 87 PRO HD+ 4.50 (# 3034:25 Unique 2.72, 4.99 A) &rst ixpk= 3034, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1255,1256,1257,1259,1260,1261, igr2=1266,1267, &end # # 86 LEU MDX 87 PRO HD- 4.50 (# 3035:25 Unique 2.72, 4.99 A) &rst ixpk= 3035, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1255,1256,1257,1259,1260,1261, igr2=1266,1267, &end # # 6 PHE HE 77 ILE QG2 3.50 (# 3036:25 Unique 2.30, 5.37 A) &rst ixpk= 3036, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 108, 112, igr2=1137,1138,1139, &end # # 47 ILE QD1 47 ILE HA 2.80 (# 3037:25 Unique 2.67, 3.59 A) &rst ixpk= 3037, nxpk= 25, iat= -1, 700, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr1= 711, 712, 713, &end # # 21 PHE HD 119 VAL HB 3.50 (# 3039:25 Unique 2.98, 5.36 A) &rst ixpk= 3039, nxpk= 25, iat= -1,1784, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 336, 344, &end # # 22 ALA HN 18 ALA HA 5.50 (# 3040:25 Unique 3.64, 3.76 A) &rst ixpk= 3040, nxpk= 25, iat= 348, 298, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 104 PRO HA 107 GLN HG- 3.50 (# 3041:25 Unique 1.99, 2.62 A) &rst ixpk= 3041, nxpk= 25, iat=1557, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1587,1588, &end # # 0 AMB 25-2:3043 117 GLY HA- 4.50 (# 3043:25 Single Ambig) &rst ixpk= 3043, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1784,1767,1768, igr2=1758,1759, &end # # 21 PHE HB- 17 MET ME 4.50 (# 3045:25 Unique 3.42, 5.40 A) &rst ixpk= 3045, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 332, 333, igr2= 290, 291, 292, &end # # 35 CYS HN 8 CYS HB- 5.50 (# 3050:25 Unique 3.89, 5.30 A) &rst ixpk= 3050, nxpk= 25, iat= 529, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 138, 139, &end # # 8 CYS HA 8 CYS HB- 4.50 (# 3051:25 Unique 2.31, 2.76 A) &rst ixpk= 3051, nxpk= 25, iat= 136, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 138, 139, &end # # 90 TRP HN 89 GLU HB- 5.50 (# 3055:25 Unique 2.39, 3.39 A) &rst ixpk= 3055, nxpk= 25, iat=1308, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1297,1298, &end # # 90 TRP HN 89 GLU HB+ 5.50 (# 3056:25 Unique 2.39, 3.39 A) &rst ixpk= 3056, nxpk= 25, iat=1308, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1297,1298, &end # # 112 PHE HB+ 49 MET ME 4.50 (# 3057:25 Unique 4.02, 4.96 A) &rst ixpk= 3057, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1662,1663, igr2= 738, 739, 740, &end # # 86 LEU HG 85 ASN HA 5.50 (# 3061:25 Unique 3.78, 4.23 A) &rst ixpk= 3061, nxpk= 25, iat=1253,1234, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 86 LEU HB+ 90 TRP HB+ 5.50 (# 3063:25 Unique 2.18, 2.93 A) &rst ixpk= 3063, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1250,1251, igr2=1312,1313, &end # # 52 GLU HG+ 52 GLU HB- 2.80 (# 3066:25 Unique 2.20, 2.71 A) &rst ixpk= 3066, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 783, 784, igr2= 780, 781, &end # # 127 ILE HA 126 LEU HG 5.50 (# 3067:25 Unique 3.40, 3.48 A) &rst ixpk= 3067, nxpk= 25, iat=1923,1909, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:3068 8 CYS HA 4.50 (# 3068:25 Single Ambig) &rst ixpk= 3068, nxpk= 25, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 138, 139, 255, 256, &end # # 8 CYS HB- 8 CYS HA 4.50 (# 3069:25 Unique 2.31, 2.76 A) &rst ixpk= 3069, nxpk= 25, iat= -1, 136, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 138, 139, &end # # 37 LEU MDX 12 SER HB+ 3.50 (# 3071:25 Unique 2.12, 5.44 A) &rst ixpk= 3071, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 556, 557, 558, 560, 561, 562, igr2= 209, 210, &end # # 37 LEU MDY 12 SER HB+ 3.50 (# 3072:25 Unique 2.12, 5.44 A) &rst ixpk= 3072, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 556, 557, 558, 560, 561, 562, igr2= 209, 210, &end # # 0 AMB 25-2:3073 0 AMB 25-1:3073 3.50 (# 3073:25 Double Ambig) &rst ixpk= 3073, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 551, 552, 266, 267, 554, igr2= 209, 210, 209, 210, 209, 210, &end # # 16 GLN HB- 12 SER HB+ 3.50 (# 3075:25 Unique 2.20, 3.86 A) &rst ixpk= 3075, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 266, 267, igr2= 209, 210, &end # # 37 LEU HN 12 SER HB+ 5.50 (# 3077:25 Unique 4.83, 5.91 A) &rst ixpk= 3077, nxpk= 25, iat= 547, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 209, 210, &end # # 12 SER HN 12 SER HB+ 4.50 (# 3078:25 Unique 2.33, 3.18 A) &rst ixpk= 3078, nxpk= 25, iat= 205, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 209, 210, &end # # 0 AMB 25-2:3079 0 AMB 25-1:3079 4.50 (# 3079:25 Double Ambig) &rst ixpk= 3079, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.36, r4= 7.11, igr1=1524,1525, 174, 175, igr2=1557, 229, &end # # 18 ALA HN 15 SER HA 5.50 (# 3080:25 Unique 2.94, 3.18 A) &rst ixpk= 3080, nxpk= 25, iat= 296, 253, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 116 ARG HD+ 116 ARG HG+ 3.50 (# 3086:25 Unique 2.40, 2.76 A) &rst ixpk= 3086, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1742,1743, igr2=1739,1740, &end # # 116 ARG HD+ 116 ARG HG- 4.50 (# 3087:25 Unique 2.40, 2.76 A) &rst ixpk= 3087, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1742,1743, igr2=1739,1740, &end # # 116 ARG HA 116 ARG HG+ 3.50 (# 3088:25 Unique 3.22, 3.54 A) &rst ixpk= 3088, nxpk= 25, iat=1734, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1739,1740, &end # # 116 ARG HA 116 ARG HG- 3.50 (# 3089:25 Unique 3.22, 3.54 A) &rst ixpk= 3089, nxpk= 25, iat=1734, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1739,1740, &end # # 21 PHE HD 116 ARG HG+ 4.50 (# 3090:25 Unique 4.79, 6.30 A) &rst ixpk= 3090, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 336, 344, igr2=1739,1740, &end # # 21 PHE HE 116 ARG HG+ 4.50 (# 3091:25 Unique 2.36, 4.31 A) &rst ixpk= 3091, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 338, 342, igr2=1739,1740, &end # # 21 PHE HD 116 ARG HG- 4.50 (# 3092:25 Unique 4.79, 6.30 A) &rst ixpk= 3092, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 336, 344, igr2=1739,1740, &end # # 21 PHE HE 116 ARG HG- 4.50 (# 3093:25 Unique 2.36, 4.31 A) &rst ixpk= 3093, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 338, 342, igr2=1739,1740, &end # # 116 ARG HD- 116 ARG HG+ 3.50 (# 3094:25 Unique 2.40, 2.76 A) &rst ixpk= 3094, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1742,1743, igr2=1739,1740, &end # # 116 ARG HD- 116 ARG HG- 4.50 (# 3095:25 Unique 2.40, 2.76 A) &rst ixpk= 3095, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1742,1743, igr2=1739,1740, &end # # 53 VAL MGX 116 ARG HG- 4.50 (# 3097:25 Unique 3.62, 5.66 A) &rst ixpk= 3097, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 797, 798, 799, 801, 802, 803, igr2=1739,1740, &end # # 57 ILE QD1 16 GLN HB- 4.50 (# 3098:25 Unique 3.09, 5.25 A) &rst ixpk= 3098, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 858, 859, 860, igr2= 266, 267, &end # # 37 LEU MDX 16 GLN HB- 4.50 (# 3099:25 Unique 2.49, 6.08 A) &rst ixpk= 3099, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 556, 557, 558, 560, 561, 562, igr2= 266, 267, &end # # 16 GLN HA 16 GLN HB- 3.50 (# 3100:25 Unique 2.23, 2.59 A) &rst ixpk= 3100, nxpk= 25, iat= 264, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 266, 267, &end # # 16 GLN HA 16 GLN HB+ 3.50 (# 3101:25 Unique 2.23, 2.59 A) &rst ixpk= 3101, nxpk= 25, iat= 264, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 266, 267, &end # # 16 GLN HN 16 GLN HB- 5.50 (# 3102:25 Unique 2.19, 2.80 A) &rst ixpk= 3102, nxpk= 25, iat= 262, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 266, 267, &end # # 16 GLN HN 16 GLN HB+ 5.50 (# 3103:25 Unique 2.19, 2.80 A) &rst ixpk= 3103, nxpk= 25, iat= 262, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 266, 267, &end # # 14 ARG HN 16 GLN HB- 5.50 (# 3104:25 Unique 5.12, 6.27 A) &rst ixpk= 3104, nxpk= 25, iat= 227, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 266, 267, &end # # 126 LEU MDY 124 GLU HA 4.50 (# 3109:25 Unique 4.58, 7.00 A) &rst ixpk= 3109, nxpk= 25, iat= -1,1875, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1911,1912,1913,1915,1916,1917, &end # # 49 MET HA 52 GLU HB- 4.50 (# 3111:25 Unique 2.33, 3.80 A) &rst ixpk= 3111, nxpk= 25, iat= 729, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 780, 781, &end # # 36 GLY HN 36 GLY HA- 5.50 (# 3112:25 Unique 2.21, 2.60 A) &rst ixpk= 3112, nxpk= 25, iat= 540, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 542, 543, &end # # 8 CYS HN 36 GLY HA- 5.50 (# 3113:25 Unique 2.41, 3.94 A) &rst ixpk= 3113, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 542, 543, &end # # 37 LEU HN 36 GLY HA- 3.50 (# 3114:25 Unique 2.21, 3.02 A) &rst ixpk= 3114, nxpk= 25, iat= 547, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 542, 543, &end # # 7 VAL MGX 36 GLY HA- 4.50 (# 3119:25 Unique 2.49, 6.10 A) &rst ixpk= 3119, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 124, 125, 126, 128, 129, 130, igr2= 542, 543, &end # # 0 AMB 25-2:3122 75 VAL HB 4.50 (# 3122:25 Single Ambig) &rst ixpk= 3122, nxpk= 25, iat= -1,1103, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1091,1092,1366,1367, &end # # 29 LYS HN 29 LYS HG+ 4.50 (# 3124:25 Unique 2.87, 3.46 A) &rst ixpk= 3124, nxpk= 25, iat= 437, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 444, 445, &end # # 29 LYS HN 29 LYS HG+ 3.50 (# 3125:25 Unique 2.87, 3.46 A) &rst ixpk= 3125, nxpk= 25, iat= 437, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 444, 445, &end # # 0 AMB 25-2:3126 0 AMB 25-1:3126 4.50 (# 3126:25 Double Ambig) &rst ixpk= 3126, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 432, 433, 422, igr2= 444, 445, 444, 445, &end # # 2 LYS HE+ 29 LYS HG+ 5.50 (# 3128:25 Unique 5.95, 6.88 A) &rst ixpk= 3128, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 34, 35, igr2= 444, 445, &end # # 45 THR MG2 109 LEU HA 5.50 (# 3129:25 Unique 3.32, 4.48 A) &rst ixpk= 3129, nxpk= 25, iat= -1,1610, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr1= 680, 681, 682, &end # # 111 VAL HN 109 LEU HA 4.50 (# 3130:25 Unique 4.20, 4.33 A) &rst ixpk= 3130, nxpk= 25, iat=1642,1610, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 110 GLU HN 109 LEU HA 5.50 (# 3131:25 Unique 3.49, 3.52 A) &rst ixpk= 3131, nxpk= 25, iat=1627,1610, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 0 AMB 25-2:3132 68 PHE HB- 5.50 (# 3132:25 Single Ambig) &rst ixpk= 3132, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1074,1083,1316, igr2=1002,1003, &end # # 86 LEU HB- 86 LEU HA 2.80 (# 3136:25 Unique 2.40, 2.77 A) &rst ixpk= 3136, nxpk= 25, iat= -1,1248, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1250,1251, &end # # 86 LEU HB+ 86 LEU HA 3.50 (# 3137:25 Unique 2.40, 2.77 A) &rst ixpk= 3137, nxpk= 25, iat= -1,1248, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1250,1251, &end # # 86 LEU HG 86 LEU HA 3.50 (# 3138:25 Unique 2.97, 3.13 A) &rst ixpk= 3138, nxpk= 25, iat=1253,1248, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 87 PRO HG- 86 LEU HA 4.50 (# 3139:25 Unique 4.39, 4.57 A) &rst ixpk= 3139, nxpk= 25, iat= -1,1248, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1269,1270, &end # # 86 LEU HN 86 LEU HA 4.50 (# 3141:25 Unique 2.82, 2.93 A) &rst ixpk= 3141, nxpk= 25, iat=1246,1248, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 87 PRO HG+ 87 PRO HD+ 2.80 (# 3142:25 Unique 2.27, 2.60 A) &rst ixpk= 3142, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1=1269,1270, igr2=1266,1267, &end # # 87 PRO HB- 87 PRO HD+ 3.50 (# 3143:25 Unique 3.10, 3.78 A) &rst ixpk= 3143, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1272,1273, igr2=1266,1267, &end # # 53 VAL MGX 116 ARG HD- 4.50 (# 3144:25 Unique 2.17, 4.45 A) &rst ixpk= 3144, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 797, 798, 799, 801, 802, 803, igr2=1742,1743, &end # # 49 MET HB- 116 ARG HD- 4.50 (# 3145:25 Unique 3.30, 5.02 A) &rst ixpk= 3145, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 731, 732, igr2=1742,1743, &end # # 0 AMB 25-2:3146 116 ARG HD- 3.50 (# 3146:25 Single Ambig) &rst ixpk= 3146, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.95, r4= 5.70, igr1=1736,1737,1739,1740, igr2=1742,1743, &end # # 116 ARG HG+ 116 ARG HD- 3.50 (# 3147:25 Unique 2.40, 2.76 A) &rst ixpk= 3147, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1739,1740, igr2=1742,1743, &end # # 116 ARG HB+ 116 ARG HD- 4.50 (# 3148:25 Unique 2.15, 2.75 A) &rst ixpk= 3148, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1736,1737, igr2=1742,1743, &end # # 115 VAL HN 116 ARG HD- 5.50 (# 3152:25 Unique 5.82, 6.57 A) &rst ixpk= 3152, nxpk= 25, iat=1716, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1742,1743, &end # # 86 LEU HN 86 LEU HB- 4.50 (# 3153:25 Unique 2.40, 3.10 A) &rst ixpk= 3153, nxpk= 25, iat=1246, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1250,1251, &end # # 111 VAL MGY 107 GLN HG+ 3.50 (# 3154:25 Unique 2.35, 4.67 A) &rst ixpk= 3154, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1648,1649,1650,1652,1653,1654, igr2=1587,1588, &end # # 107 GLN HE2- 107 GLN HG- 5.50 (# 3155:25 Unique 2.16, 3.14 A) &rst ixpk= 3155, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1592,1593, igr2=1587,1588, &end # # 111 VAL MGY 107 GLN HB- 2.80 (# 3157:25 Unique 2.99, 4.67 A) &rst ixpk= 3157, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1648,1649,1650,1652,1653,1654, igr2=1584,1585, &end # # 111 VAL MGX 107 GLN HB- 3.50 (# 3158:25 Unique 2.99, 4.67 A) &rst ixpk= 3158, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1648,1649,1650,1652,1653,1654, igr2=1584,1585, &end # # 0 AMB 25-2:3159 86 LEU HG 5.50 (# 3159:25 Single Ambig) &rst ixpk= 3159, nxpk= 25, iat= -1,1253, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1312,1313,1266,1267, &end # # 86 LEU MDY 86 LEU HB- 2.80 (# 3161:25 Unique 2.38, 3.33 A) &rst ixpk= 3161, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1=1255,1256,1257,1259,1260,1261, igr2=1250,1251, &end # # 86 LEU MDX 86 LEU HB- 3.50 (# 3162:25 Unique 2.38, 3.33 A) &rst ixpk= 3162, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1255,1256,1257,1259,1260,1261, igr2=1250,1251, &end # # 86 LEU MDX 86 LEU HB+ 3.50 (# 3163:25 Unique 2.38, 3.33 A) &rst ixpk= 3163, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1255,1256,1257,1259,1260,1261, igr2=1250,1251, &end # # 86 LEU HN 86 LEU MDX 5.50 (# 3164:25 Unique 3.45, 4.65 A) &rst ixpk= 3164, nxpk= 25, iat=1246, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1255,1256,1257,1259,1260,1261, &end # # 0 AMB 25-2:3165 86 LEU HA 2.80 (# 3165:25 Single Ambig) &rst ixpk= 3165, nxpk= 25, iat= -1,1248, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1=1255,1256,1257,1259,1260,1261,1222,1223,1224,1226, 1227,1228,1222,1223,1224,1226,1227,1228, &end # # 18 ALA MB 79 LEU MDX 3.50 (# 3166:25 Unique 3.25, 5.25 A) &rst ixpk= 3166, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 300, 301, 302, igr2=1170,1171,1172,1174,1175,1176, &end # # 99 TRP HB- 79 LEU HG 5.50 (# 3167:25 Unique 2.13, 3.23 A) &rst ixpk= 3167, nxpk= 25, iat= -1,1168, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1464,1465, &end # # 15 SER HA 79 LEU MDY 5.50 (# 3168:25 Unique 2.21, 3.55 A) &rst ixpk= 3168, nxpk= 25, iat= 253, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1170,1171,1172,1174,1175,1176, &end # # 101 LEU HB+ 79 LEU MDY 4.50 (# 3169:25 Unique 2.51, 5.89 A) &rst ixpk= 3169, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1505,1506, igr2=1170,1171,1172,1174,1175,1176, &end # # 77 ILE QG2 79 LEU MDY 5.50 (# 3170:25 Unique 2.09, 4.59 A) &rst ixpk= 3170, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1137,1138,1139, igr2=1170,1171,1172,1174,1175,1176, &end # # 7 VAL HN 7 VAL MGX 4.50 (# 3180:25 Unique 2.17, 3.92 A) &rst ixpk= 3180, nxpk= 25, iat= 118, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 124, 125, 126, 128, 129, 130, &end # # 70 ALA MB 76 VAL MGX 5.50 (# 3181:25 Unique 2.31, 4.66 A) &rst ixpk= 3181, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1036,1037,1038, igr2=1121,1122,1123,1125,1126,1127, &end # # 41 ARG HD+ 41 ARG HG- 3.50 (# 3193:25 Unique 2.24, 2.71 A) &rst ixpk= 3193, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 613, 614, igr2= 610, 611, &end # # 68 PHE HA 68 PHE HB- 3.50 (# 3195:25 Unique 2.51, 2.81 A) &rst ixpk= 3195, nxpk= 25, iat=1000, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1002,1003, &end # # 79 LEU HG 99 TRP HB- 5.50 (# 3196:25 Unique 2.13, 3.23 A) &rst ixpk= 3196, nxpk= 25, iat=1168, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1464,1465, &end # # 113 ARG HG- 110 GLU HG+ 4.50 (# 3206:25 Unique 4.69, 6.07 A) &rst ixpk= 3206, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1685,1686, igr2=1634,1635, &end # # 99 TRP HD1 99 TRP HB+ 5.50 (# 3209:25 Unique 3.31, 3.63 A) &rst ixpk= 3209, nxpk= 25, iat=1468, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1464,1465, &end # # 90 TRP HN 70 ALA MB 5.50 (# 3217:25 Unique 3.35, 4.30 A) &rst ixpk= 3217, nxpk= 25, iat=1308, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1036,1037,1038, &end # # 10 ARG HA 10 ARG HB- 4.50 (# 3219:25 Unique 2.40, 2.84 A) &rst ixpk= 3219, nxpk= 25, iat= 169, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 171, 172, &end # # 10 ARG HA 10 ARG HB+ 5.50 (# 3220:25 Unique 2.40, 2.84 A) &rst ixpk= 3220, nxpk= 25, iat= 169, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 171, 172, &end # # 10 ARG HD+ 10 ARG HB- 2.80 (# 3222:25 Unique 2.13, 3.40 A) &rst ixpk= 3222, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 177, 178, igr2= 171, 172, &end # # 105 ASP HA 10 ARG HA 5.50 (# 3223:25 Unique 5.13, 5.57 A) &rst ixpk= 3223, nxpk= 25, iat=1563, 169, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 129 LYS HE+ 129 LYS HB+ 3.50 (# 3224:25 Unique 2.28, 4.11 A) &rst ixpk= 3224, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1963,1964, igr2=1954,1955, &end # # 110 GLU HN 110 GLU HG+ 3.50 (# 3225:25 Unique 1.81, 2.32 A) &rst ixpk= 3225, nxpk= 25, iat=1627, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1634,1635, &end # # 0 AMB 25-2:3226 0 AMB 25-1:3226 3.50 (# 3226:25 Double Ambig) &rst ixpk= 3226, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 281, 596, 597, igr2= 283, 284, 570, 571, &end # # 0 AMB 25-2:3229 95 ILE HB 5.50 (# 3229:25 Single Ambig) &rst ixpk= 3229, nxpk= 25, iat= -1,1398, r1= 0.00, r2= 1.80, r3= 7.61, r4= 8.36, igr1=1911,1912,1913,1915,1916,1917,1909, &end # # 90 TRP HE1 89 GLU HG+ 5.50 (# 3230:25 Unique 2.87, 3.81 A) &rst ixpk= 3230, nxpk= 25, iat=1318, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1300,1301, &end # # 96 PHE HD 91 VAL MGX 5.50 (# 3231:25 Unique 2.32, 6.16 A) &rst ixpk= 3231, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1421,1429, igr2=1338,1339,1340,1342,1343,1344, &end # # 31 ALA HN 30 ILE QG2 4.50 (# 3233:25 Unique 3.44, 4.39 A) &rst ixpk= 3233, nxpk= 25, iat= 478, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 465, 466, 467, &end # # 87 PRO HD- 65 ILE QG2 5.50 (# 3238:25 Unique 5.01, 6.38 A) &rst ixpk= 3238, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1=1266,1267, igr2= 956, 957, 958, &end # # 120 LYS HE- 120 LYS HB+ 5.50 (# 3240:25 Unique 2.13, 3.73 A) &rst ixpk= 3240, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1809,1810, igr2=1800,1801, &end # # 5 MET HB+ 5 MET ME 3.50 (# 3242:25 Unique 2.30, 4.15 A) &rst ixpk= 3242, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 85, 86, igr2= 92, 93, 94, &end # # 95 ILE HN 95 ILE QD1 5.50 (# 3243:25 Unique 4.38, 5.26 A) &rst ixpk= 3243, nxpk= 25, iat=1394, -1, r1= 0.00, r2= 1.80, r3= 6.61, r4= 7.36, igr2=1407,1408,1409, &end # # 97 GLU HB+ 77 ILE QG2 4.50 (# 3244:25 Unique 3.04, 4.99 A) &rst ixpk= 3244, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1=1437,1438, igr2=1137,1138,1139, &end # # 104 PRO HG- 103 ASP HA 4.50 (# 3245:25 Unique 3.76, 4.13 A) &rst ixpk= 3245, nxpk= 25, iat= -1,1537, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1551,1552, &end # # 112 PHE HA 115 VAL HB 3.50 (# 3246:25 Unique 2.67, 3.17 A) &rst ixpk= 3246, nxpk= 25, iat=1660,1720, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 114 THR HB 115 VAL HB 5.50 (# 3247:25 Unique 4.80, 5.04 A) &rst ixpk= 3247, nxpk= 25, iat=1706,1720, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 122 ARG HA 123 VAL MGY 5.50 (# 3248:25 Unique 5.58, 6.95 A) &rst ixpk= 3248, nxpk= 25, iat=1835, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1863,1864,1865,1867,1868,1869, &end # # 112 PHE HN 111 VAL MGY 4.50 (# 3249:25 Unique 3.61, 4.72 A) &rst ixpk= 3249, nxpk= 25, iat=1658, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1648,1649,1650,1652,1653,1654, &end # # 26 GLY HA+ 30 ILE HG1- 5.50 (# 3250:25 Unique 2.11, 3.16 A) &rst ixpk= 3250, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 415, 416, igr2= 469, 470, &end # # 1 MET HG+ 1 MET ME 3.50 (# 3251:25 Unique 2.57, 3.41 A) &rst ixpk= 3251, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1= 11, 12, igr2= 15, 16, 17, &end # # 3 LYS HE+ 31 ALA MB 4.50 (# 3253:25 Unique 3.12, 4.89 A) &rst ixpk= 3253, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 56, 57, igr2= 482, 483, 484, &end # # 44 PRO HD- 42 VAL MGY 3.50 (# 3256:25 Unique 3.77, 6.67 A) &rst ixpk= 3256, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 661, 662, igr2= 633, 634, 635, 637, 638, 639, &end # # 95 ILE HG1+ 94 GLU HG- 4.50 (# 3260:25 Unique 2.13, 3.64 A) &rst ixpk= 3260, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1404,1405, igr2=1386,1387, &end # # 95 ILE HG1+ 94 GLU HG- 4.50 (# 3261:25 Unique 2.13, 3.64 A) &rst ixpk= 3261, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1404,1405, igr2=1386,1387, &end # # 95 ILE HG1- 94 GLU HG- 3.50 (# 3262:25 Unique 2.13, 3.64 A) &rst ixpk= 3262, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1404,1405, igr2=1386,1387, &end # # 0 AMB 25-2:3263 0 AMB 25-1:3263 4.50 (# 3263:25 Double Ambig) &rst ixpk= 3263, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.64, r4= 8.39, igr1=1978,1979,1980,1407,1408,1409, igr2=1386,1387,1386,1387, &end # # 121 GLU HN 120 LYS HE- 5.50 (# 3264:25 Unique 5.13, 5.89 A) &rst ixpk= 3264, nxpk= 25, iat=1818, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1809,1810, &end # # 88 PRO HG- 88 PRO HA 3.50 (# 34:25 Double Ambig) &rst ixpk= 34, nxpk= 25, iat= -1,1289, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1283,1284, &end # # 31 ALA HA 31 ALA MB 2.80 (# 622:25 Unique 2.43, 2.68 A) &rst ixpk= 622, nxpk= 25, iat= 480, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2= 482, 483, 484, &end # # 86 LEU HB+ 91 VAL MGY 3.50 (# 798:25 Unique 3.13, 5.87 A) &rst ixpk= 798, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1250,1251, igr2=1338,1339,1340,1342,1343,1344, &end # # 90 TRP HB- 91 VAL MGY 4.50 (# 801:25 Unique 3.00, 5.27 A) &rst ixpk= 801, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1=1312,1313, igr2=1338,1339,1340,1342,1343,1344, &end # # 90 TRP HN 91 VAL MGY 5.50 (# 807:25 Double Ambig) &rst ixpk= 807, nxpk= 25, iat=1308, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1338,1339,1340,1342,1343,1344, &end # # 21 PHE HD 18 ALA MB 5.50 (# 915:25 Single Ambig) &rst ixpk= 915, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 336, 344, igr2= 300, 301, 302, &end # # 32 VAL MGY 23 LYS HB+ 4.50 (# 1016:25 Unique 2.12, 3.79 A) &rst ixpk= 1016, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 494, 495, 496, 498, 499, 500, igr2= 362, 363, &end # # 5 MET HN 126 LEU MDX 4.50 (# 1055:25 Double Ambig) &rst ixpk= 1055, nxpk= 25, iat= 81, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1911,1912,1913,1915,1916,1917, &end # # 0 AMB 25-2:1078 0 AMB 25-1:1078 4.50 (# 1078:25 Double Ambig) &rst ixpk= 1078, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1= 8, 9, 441, 442, igr2= 432, 433, 432, 433, &end # # 29 LYS HB+ 28 GLY HA- 4.50 (# 1079:25 Unique 5.26, 5.87 A) &rst ixpk= 1079, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 441, 442, igr2= 432, 433, &end # # 131 SER HA 0 AMB 25-1:1120 4.50 (# 1120:25 Double Ambig) &rst ixpk= 1120, nxpk= 25, iat=1993, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr2=1982,1983, 469, 470, &end # # 33 THR HN 33 THR MG2 4.50 (# 1178:25 Unique 4.58, 4.84 A) &rst ixpk= 1178, nxpk= 25, iat= 504, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2= 510, 511, 512, &end # # 47 ILE HG1- 44 PRO HA 3.50 (# 1307:25 Double Ambig) &rst ixpk= 1307, nxpk= 25, iat= -1, 670, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 708, 709, &end # # 61 THR MG2 60 GLN HA 4.50 (# 1591:25 Unique 3.80, 5.47 A) &rst ixpk= 1591, nxpk= 25, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 905, 906, 907, &end # # 91 VAL MGX 90 TRP HB- 5.50 (# 1985:25 Double Ambig) &rst ixpk= 1985, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1338,1339,1340,1342,1343,1344, igr2=1312,1313, &end # # 86 LEU MDY 90 TRP HB- 3.50 (# 1986:25 Double Ambig) &rst ixpk= 1986, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1255,1256,1257,1259,1260,1261, igr2=1312,1313, &end # # 86 LEU HB+ 90 TRP HB- 3.50 (# 1979:25 Unique 2.31, 3.77 A) &rst ixpk= 1979, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1=1250,1251, igr2=1312,1313, &end # # 121 GLU HN 120 LYS HE+ 5.50 (# 2137:25 Double Ambig) &rst ixpk= 2137, nxpk= 25, iat=1818, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1809,1810, &end # # 122 ARG HD- 101 LEU HG 3.50 (# 2173:25 Unique 3.02, 4.34 A) &rst ixpk= 2173, nxpk= 25, iat= -1,1508, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1843,1844, &end # # 0 AMB 25-2:2192 102 GLU HB+ 2.80 (# 2192:25 Double Ambig) &rst ixpk= 2192, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1=1522,1548,1549, igr2=1524,1525, &end # # 108 SER HN 111 VAL MGX 4.50 (# 2319:25 Double Ambig) &rst ixpk= 2319, nxpk= 25, iat=1597, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1648,1649,1650,1652,1653,1654, &end # # 115 VAL HB 112 PHE HA 3.50 (# 2328:25 Unique 2.67, 3.17 A) &rst ixpk= 2328, nxpk= 25, iat=1720,1660, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 115 VAL HN 115 VAL HA 3.50 (# 2378:25 Double Ambig) &rst ixpk= 2378, nxpk= 25, iat=1716,1718, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 118 GLN HB- 115 VAL HA 3.50 (# 2381:25 Double Ambig) &rst ixpk= 2381, nxpk= 25, iat= -1,1718, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1767,1768, &end # # 115 VAL HB 14 ARG HB+ 4.50 (# 2714:25 Double Ambig) &rst ixpk= 2714, nxpk= 25, iat=1720, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 231, 232, &end # # 35 CYS HN 8 CYS HB+ 5.50 (# 2719:25 Double Ambig) &rst ixpk= 2719, nxpk= 25, iat= 529, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 138, 139, &end # # 0 AMB 25-2:2918 60 GLN HA 5.50 (# 2918:25 Double Ambig) &rst ixpk= 2918, nxpk= 25, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 894, 895, 274, 275, &end # # 47 ILE HN 42 VAL MGY 5.50 (# 2948:25 Unique 4.86, 7.16 A) &rst ixpk= 2948, nxpk= 25, iat= 698, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 633, 634, 635, 637, 638, 639, &end # # 93 GLN HG+ 91 VAL MGY 5.50 (# 3004:25 Double Ambig) &rst ixpk= 3004, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1369,1370, igr2=1338,1339,1340,1342,1343,1344, &end # # 88 PRO HD+ 91 VAL MGY 5.50 (# 3006:25 Unique 5.22, 7.20 A) &rst ixpk= 3006, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1280,1281, igr2=1338,1339,1340,1342,1343,1344, &end # # 93 GLN HG- 90 TRP HB- 4.50 (# 3059:25 Double Ambig) &rst ixpk= 3059, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1369,1370, igr2=1312,1313, &end # # 0 AMB 25-2:583 42 VAL MGY 2.80 (# 583:25 Double Ambig) &rst ixpk= 583, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.53, r4= 5.28, igr1= 629, 868, 869, igr2= 633, 634, 635, 637, 638, 639, &end # # 40 SER HA 41 ARG HD+ 4.50 (# 1277:25 Unique 4.29, 5.30 A ) &rst ixpk= 1277, nxpk= 25, iat= 594, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 613, 614, &end # # 7 VAL MGX 6 PHE HA 5.50 (# 850:25 Single Ambig) &rst ixpk= 850, nxpk= 25, iat= -1, 100, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 124, 125, 126, 128, 129, 130, &end # # 77 ILE HG1- 6 PHE HA 5.50 (# 3270:25 Single Ambig) &rst ixpk= 3270, nxpk= 25, iat= -1, 100, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1141,1142, &end # # 6 PHE HA 77 ILE HG1- 5.50 (# 3391:25 Single Ambig) &rst ixpk= 3391, nxpk= 25, iat= 100, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1141,1142, &end # # 5 MET HB+ 6 PHE HA 4.50 (# 847:25 Double Ambig) &rst ixpk= 847, nxpk= 25, iat= -1, 100, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 85, 86, &end # # 37 LEU HB- 35 CYS HA 4.50 (# 3271:25 Double Ambig) &rst ixpk= 3271, nxpk= 25, iat= -1, 531, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 551, 552, &end # # 15 SER HB+ 6 PHE HA 5.50 (# 844:25 Double Ambig) &rst ixpk= 844, nxpk= 25, iat= -1, 100, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 255, 256, &end # # 8 CYS HB+ 35 CYS HA 5.50 (# 3273:25 Double Ambig) &rst ixpk= 3273, nxpk= 25, iat= -1, 531, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 138, 139, &end # # 6 PHE HB+ 6 PHE HA 2.80 (# 845:25 Double Ambig) &rst ixpk= 845, nxpk= 25, iat= -1, 100, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 102, 103, &end # # 63 ASP HB- 35 CYS HA 4.50 (# 3274:25 Double Ambig) &rst ixpk= 3274, nxpk= 25, iat= -1, 531, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 928, 929, &end # # 35 CYS HA 63 ASP HB- 4.50 (# 3392:25 Double Ambig) &rst ixpk= 3392, nxpk= 25, iat= 531, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 928, 929, &end # # 35 CYS HA 63 ASP HB+ 4.50 (# 3393:25 Double Ambig) &rst ixpk= 3393, nxpk= 25, iat= 531, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 928, 929, &end # # 63 ASP HB+ 35 CYS HA 4.50 (# 3394:25 Double Ambig) &rst ixpk= 3394, nxpk= 25, iat= -1, 531, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 928, 929, &end # # 5 MET HN 6 PHE HA 5.50 (# 3275:25 Double Ambig) &rst ixpk= 3275, nxpk= 25, iat= 81, 100, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 7 VAL HN 6 PHE HB- 5.50 (# 3276:25 Double Ambig) &rst ixpk= 3276, nxpk= 25, iat= 118, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 102, 103, &end # # 5 MET HN 6 PHE HB+ 5.50 (# 3277:25 Double Ambig) &rst ixpk= 3277, nxpk= 25, iat= 81, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 102, 103, &end # # 5 MET HN 6 PHE HB- 5.50 (# 3278:25 Double Ambig) &rst ixpk= 3278, nxpk= 25, iat= 81, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 102, 103, &end # # 7 VAL HN 6 PHE HB+ 5.50 (# 3279:25 Double Ambig) &rst ixpk= 3279, nxpk= 25, iat= 118, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 102, 103, &end # # 8 CYS HN 7 VAL HB 5.50 (# 3280:25 Double Ambig) &rst ixpk= 3280, nxpk= 25, iat= 134, 122, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 38 GLU HG+ 10 ARG HA 4.50 (# 2965:25 Single Ambig) &rst ixpk= 2965, nxpk= 25, iat= -1, 169, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 573, 574, &end # # 10 ARG HA 38 GLU HG+ 5.50 (# 3395:25 Single Ambig) &rst ixpk= 3395, nxpk= 25, iat= 169, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 573, 574, &end # # 38 GLU HB+ 10 ARG HA 4.50 (# 3281:25 Single Ambig) &rst ixpk= 3281, nxpk= 25, iat= -1, 169, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 570, 571, &end # # 10 ARG HA 38 GLU HB+ 5.50 (# 3396:25 Single Ambig) &rst ixpk= 3396, nxpk= 25, iat= 169, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 570, 571, &end # # 10 ARG HD+ 10 ARG HB+ 2.80 (# 3221:25 Unique 2.13, 3.40 A) &rst ixpk= 3221, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 177, 178, igr2= 171, 172, &end # # 10 ARG HA 10 ARG HD+ 4.50 (# 3239:25 Unique 2.13, 3.40 A) &rst ixpk= 3239, nxpk= 25, iat= 169, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2= 177, 178, &end # # 15 SER HB+ 14 ARG HA 5.50 (# 3282:25 Unique 2.13, 3.40 A) &rst ixpk= 3282, nxpk= 25, iat= -1, 229, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 255, 256, &end # # 14 ARG HA 14 ARG HB+ 3.50 (# 2479:25 Double Ambig) &rst ixpk= 2479, nxpk= 25, iat= 229, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 231, 232, &end # # 35 CYS HB- 36 GLY HA+ 4.50 (# 2858:25 Double Ambig) &rst ixpk= 2858, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 533, 534, igr2= 542, 543, &end # # 37 LEU MDX 37 LEU HG 4.50 (# 3283:25 Double Ambig) &rst ixpk= 3283, nxpk= 25, iat= -1, 554, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 556, 557, 558, 560, 561, 562, &end # # 37 LEU MDY 37 LEU HG 4.50 (# 3284:25 Double Ambig) &rst ixpk= 3284, nxpk= 25, iat= -1, 554, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr1= 556, 557, 558, 560, 561, 562, &end # # 37 LEU HG 37 LEU HG 3.50 (# 3285:25 Double Ambig) #This appears to be self-referential: ignoring # # 37 LEU HA 37 LEU HG 3.50 (# 3286:25 Double Ambig) &rst ixpk= 3286, nxpk= 25, iat= 549, 554, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 37 LEU HN 37 LEU HG 4.50 (# 3287:25 Double Ambig) &rst ixpk= 3287, nxpk= 25, iat= 547, 554, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 37 LEU HN 37 LEU MDX 5.50 (# 1221:25 Double Ambig) &rst ixpk= 1221, nxpk= 25, iat= 547, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 556, 557, 558, 560, 561, 562, &end # # 37 LEU HN 37 LEU MDY 4.50 (# 1045:25 Double Ambig) &rst ixpk= 1045, nxpk= 25, iat= 547, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 556, 557, 558, 560, 561, 562, &end # # 42 VAL HA 37 LEU MDY 3.50 (# 1047:25 Double Ambig) &rst ixpk= 1047, nxpk= 25, iat= 629, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 556, 557, 558, 560, 561, 562, &end # # 124 GLU HA 25 LEU MDX 3.50 (# 3289:25 Double Ambig) &rst ixpk= 3289, nxpk= 25, iat=1875, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 403, 404, 405, 407, 408, 409, &end # # 0 AMB 25-2:1048 0 AMB 25-1:1048 3.50 (# 1048:25 Double Ambig) &rst ixpk= 1048, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.14, r4= 7.89, igr1= 647, 648, 332, 333, 138, 139, igr2= 556, 557, 558, 560, 561, 562, 403, 404, 405, 407, 408, 409, &end # # 37 LEU HB+ 37 LEU MDY 2.80 (# 511:25 Single Ambig) &rst ixpk= 511, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 551, 552, igr2= 556, 557, 558, 560, 561, 562, &end # # 16 GLN HB- 37 LEU MDY 2.80 (# 3292:25 Single Ambig) &rst ixpk= 3292, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 266, 267, igr2= 556, 557, 558, 560, 561, 562, &end # # 37 LEU HB+ 37 LEU MDX 2.80 (# 585:25 Single Ambig) &rst ixpk= 585, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.24, r4= 4.99, igr1= 551, 552, igr2= 556, 557, 558, 560, 561, 562, &end # # 60 GLN HB- 37 LEU MDX 3.50 (# 3293:25 Single Ambig) &rst ixpk= 3293, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1= 886, 887, igr2= 556, 557, 558, 560, 561, 562, &end # # 42 VAL HA 37 LEU MDX 2.80 (# 3294:25 Single Ambig) &rst ixpk= 3294, nxpk= 25, iat= 629, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr2= 556, 557, 558, 560, 561, 562, &end # # 38 GLU HB+ 38 GLU HA 2.80 (# 186:25 Single Ambig) &rst ixpk= 186, nxpk= 25, iat= -1, 568, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 570, 571, &end # # 38 GLU HG+ 38 GLU HA 2.80 (# 3295:25 Single Ambig) &rst ixpk= 3295, nxpk= 25, iat= -1, 568, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 573, 574, &end # # 39 SER HN 39 SER HB- 5.50 (# 3301:25 Unique 2.88, 4.05 A) &rst ixpk= 3301, nxpk= 25, iat= 581, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 585, 586, &end # # 38 GLU HB+ 39 SER HB- 4.50 (# 1246:25 Single Ambig) &rst ixpk= 1246, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 570, 571, igr2= 585, 586, &end # # 41 ARG HG+ 40 SER HB+ 5.50 (# 3309:25 Unique 2.88, 4.05 A) &rst ixpk= 3309, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 610, 611, igr2= 596, 597, &end # # 42 VAL MGY 41 ARG HA 5.50 (# 3310:25 Unique 2.88, 4.05 A) &rst ixpk= 3310, nxpk= 25, iat= -1, 605, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 633, 634, 635, 637, 638, 639, &end # # 40 SER HN 41 ARG HA 5.50 (# 3311:25 Unique 2.88, 4.05 A) &rst ixpk= 3311, nxpk= 25, iat= 592, 605, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 37 LEU MDY 41 ARG HG- 4.50 (# 3312:25 Unique 3.26, 6.35 A) &rst ixpk= 3312, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 556, 557, 558, 560, 561, 562, igr2= 610, 611, &end # # 41 ARG HN 41 ARG HG+ 5.50 (# 3313:25 Unique 3.26, 6.35 A) &rst ixpk= 3313, nxpk= 25, iat= 603, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 610, 611, &end # # 41 ARG HN 41 ARG HG- 5.50 (# 3314:25 Unique 3.26, 6.35 A) &rst ixpk= 3314, nxpk= 25, iat= 603, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 610, 611, &end # # 37 LEU MDX 42 VAL MGY 2.80 (# 42:25 Double Ambig) &rst ixpk= 42, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.09, r4= 5.84, igr1= 556, 557, 558, 560, 561, 562, igr2= 633, 634, 635, 637, 638, 639, &end # # 42 VAL MGY 42 VAL MGY 2.80 (# 3315:25 Double Ambig) #This appears to be self-referential: ignoring # # 43 HIS HB- 42 VAL HA 4.50 (# 3266:25 Double Ambig) &rst ixpk= 3266, nxpk= 25, iat= -1, 629, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 647, 648, &end # # 43 HIS HB+ 42 VAL HA 3.50 (# 3267:25 Double Ambig) &rst ixpk= 3267, nxpk= 25, iat= -1, 629, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 647, 648, &end # # 43 HIS HN 42 VAL HA 2.80 (# 39:25 Double Ambig) &rst ixpk= 39, nxpk= 25, iat= 643, 629, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 78 SER HN 78 SER HB+ 2.80 (# 3316:25 Double Ambig) &rst ixpk= 3316, nxpk= 25, iat=1150, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1154,1155, &end # # 42 VAL HA 42 VAL HB 2.80 (# 3317:25 Double Ambig) &rst ixpk= 3317, nxpk= 25, iat= 629, 631, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 42 VAL HN 37 LEU MDX 3.50 (# 582:25 Single Ambig) &rst ixpk= 582, nxpk= 25, iat= 627, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 556, 557, 558, 560, 561, 562, &end # # 42 VAL HN 42 VAL MGY 3.50 (# 3318:25 Single Ambig) &rst ixpk= 3318, nxpk= 25, iat= 627, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr2= 633, 634, 635, 637, 638, 639, &end # # 57 ILE HN 56 ASP HB+ 5.50 (# 3319:25 Single Ambig) &rst ixpk= 3319, nxpk= 25, iat= 845, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 837, 838, &end # # 57 ILE HN 56 ASP HB- 5.50 (# 3320:25 Single Ambig) &rst ixpk= 3320, nxpk= 25, iat= 845, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 837, 838, &end # # 57 ILE HA 56 ASP HB- 5.50 (# 3321:25 Single Ambig) &rst ixpk= 3321, nxpk= 25, iat= 847, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 837, 838, &end # # 57 ILE HA 56 ASP HB+ 5.50 (# 3322:25 Single Ambig) &rst ixpk= 3322, nxpk= 25, iat= 847, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 837, 838, &end # # 57 ILE QD1 57 ILE HA 4.50 (# 1539:25 Single Ambig) &rst ixpk= 1539, nxpk= 25, iat= -1, 847, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr1= 858, 859, 860, &end # # 47 ILE HG1+ 57 ILE HA 4.50 (# 3323:25 Single Ambig) &rst ixpk= 3323, nxpk= 25, iat= -1, 847, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 708, 709, &end # # 57 ILE HB 57 ILE HA 2.80 (# 51:25 Single Ambig) &rst ixpk= 51, nxpk= 25, iat= 849, 847, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 60 GLN HG+ 57 ILE HA 2.80 (# 3324:25 Single Ambig) &rst ixpk= 3324, nxpk= 25, iat= -1, 847, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 889, 890, &end # # 56 ASP HB+ 57 ILE HA 5.50 (# 3325:25 Single Ambig) &rst ixpk= 3325, nxpk= 25, iat= -1, 847, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 837, 838, &end # # 56 ASP HB- 57 ILE HA 5.50 (# 3326:25 Single Ambig) &rst ixpk= 3326, nxpk= 25, iat= -1, 847, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 837, 838, &end # # 60 GLN HE2- 57 ILE HB 5.50 (# 1546:25 Single Ambig) &rst ixpk= 1546, nxpk= 25, iat= -1, 849, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 894, 895, &end # # 16 GLN HE2+ 57 ILE HB 5.50 (# 3327:25 Single Ambig) &rst ixpk= 3327, nxpk= 25, iat= -1, 849, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1= 274, 275, &end # # 57 ILE HN 57 ILE HG1+ 5.50 (# 3328:25 Unique 2.28, 2.82 A) &rst ixpk= 3328, nxpk= 25, iat= 845, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 855, 856, &end # # 57 ILE QD1 57 ILE HG1- 2.80 (# 1552:25 Single Ambig) &rst ixpk= 1552, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 858, 859, 860, igr2= 855, 856, &end # # 47 ILE HG1+ 57 ILE HG1- 2.80 (# 3329:25 Single Ambig) &rst ixpk= 3329, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 708, 709, igr2= 855, 856, &end # # 57 ILE QD1 57 ILE HG1+ 2.80 (# 1553:25 Double Ambig) &rst ixpk= 1553, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.77, r4= 4.52, igr1= 858, 859, 860, igr2= 855, 856, &end # # 47 ILE HG1+ 57 ILE HG1+ 2.80 (# 3330:25 Single Ambig) &rst ixpk= 3330, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 3.53, r4= 4.28, igr1= 708, 709, igr2= 855, 856, &end # # 57 ILE HB 57 ILE HG1- 3.50 (# 1554:25 Single Ambig) &rst ixpk= 1554, nxpk= 25, iat= 849, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 855, 856, &end # # 50 MET HG- 57 ILE HG1- 3.50 (# 3331:25 Single Ambig) &rst ixpk= 3331, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 751, 752, igr2= 855, 856, &end # # 57 ILE HG1- 50 MET HG+ 4.50 (# 3400:25 Unique 2.52, 3.63 A) &rst ixpk= 3400, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 855, 856, igr2= 751, 752, &end # # 57 ILE HG1+ 50 MET HG+ 4.50 (# 3401:25 Unique 2.52, 3.63 A) &rst ixpk= 3401, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 855, 856, igr2= 751, 752, &end # # 57 ILE HG1+ 50 MET HG- 4.50 (# 3402:25 Unique 2.52, 3.63 A) &rst ixpk= 3402, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1= 855, 856, igr2= 751, 752, &end # # 57 ILE HB 57 ILE HG1+ 3.50 (# 1555:25 Double Ambig) &rst ixpk= 1555, nxpk= 25, iat= 849, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 855, 856, &end # # 50 MET HG- 57 ILE HG1+ 3.50 (# 3332:25 Single Ambig) &rst ixpk= 3332, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.41, r4= 5.16, igr1= 751, 752, igr2= 855, 856, &end # # 0 AMB 25-2:1556 57 ILE HG1- 3.50 (# 1556:25 Single Ambig) &rst ixpk= 1556, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.14, r4= 5.89, igr1= 708, 709, 692, 693, 694, igr2= 855, 856, &end # # 0 AMB 25-2:1561 57 ILE QD1 5.50 (# 1561:25 Single Ambig) &rst ixpk= 1561, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr1= 643, 727, igr2= 858, 859, 860, &end # # 60 GLN HG+ 60 GLN HA 3.50 (# 3335:25 Unique 2.24, 2.69 A) &rst ixpk= 3335, nxpk= 25, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 889, 890, &end # # 60 GLN HB- 60 GLN HA 3.50 (# 3336:25 Unique 2.24, 2.69 A) &rst ixpk= 3336, nxpk= 25, iat= -1, 884, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1= 886, 887, &end # # 37 LEU MDX 60 GLN HB+ 4.50 (# 1597:25 Double Ambig) &rst ixpk= 1597, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 556, 557, 558, 560, 561, 562, igr2= 886, 887, &end # # 42 VAL MGY 60 GLN HB+ 4.50 (# 3337:25 Double Ambig) &rst ixpk= 3337, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 633, 634, 635, 637, 638, 639, igr2= 886, 887, &end # # 37 LEU MDX 60 GLN HB- 4.50 (# 3338:25 Double Ambig) &rst ixpk= 3338, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 556, 557, 558, 560, 561, 562, igr2= 886, 887, &end # # 42 VAL MGY 60 GLN HB- 4.50 (# 3339:25 Double Ambig) &rst ixpk= 3339, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 633, 634, 635, 637, 638, 639, igr2= 886, 887, &end # # 60 GLN HE2- 60 GLN HB+ 5.50 (# 3340:25 Double Ambig) &rst ixpk= 3340, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 894, 895, igr2= 886, 887, &end # # 60 GLN HE2- 60 GLN HB- 5.50 (# 3341:25 Double Ambig) &rst ixpk= 3341, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 894, 895, igr2= 886, 887, &end # # 60 GLN HE2+ 60 GLN HB- 5.50 (# 3342:25 Unique 1.92, 3.51 A) &rst ixpk= 3342, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1= 894, 895, igr2= 886, 887, &end # # 61 THR HA 60 GLN HG+ 5.50 (# 3343:25 Unique 2.33, 3.07 A) &rst ixpk= 3343, nxpk= 25, iat= 901, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 889, 890, &end # # 61 THR HN 61 THR HB 5.50 (# 3344:25 Unique 2.33, 3.07 A) &rst ixpk= 3344, nxpk= 25, iat= 899, 903, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 25 LEU HB+ 24 THR HB 4.50 (# 1604:25 Double Ambig) &rst ixpk= 1604, nxpk= 25, iat= -1, 384, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 398, 399, &end # # 23 LYS HG+ 24 THR HB 4.50 (# 1605:25 Double Ambig) &rst ixpk= 1605, nxpk= 25, iat= -1, 384, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1= 365, 366, &end # # 25 LEU HG 24 THR HB 3.50 (# 1606:25 Double Ambig) &rst ixpk= 1606, nxpk= 25, iat= 401, 384, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 61 THR HA 61 THR MG2 3.50 (# 590:25 Double Ambig) &rst ixpk= 590, nxpk= 25, iat= 901, -1, r1= 0.00, r2= 1.80, r3= 4.20, r4= 4.95, igr2= 905, 906, 907, &end # # 114 THR HB 114 THR MG2 2.80 (# 3348:25 Unique 2.33, 3.07 A) &rst ixpk= 3348, nxpk= 25, iat=1706, -1, r1= 0.00, r2= 1.80, r3= 3.36, r4= 4.11, igr2=1708,1709,1710, &end # # 62 SER HA 62 SER HB+ 5.50 (# 3349:25 Unique 2.27, 2.65 A) &rst ixpk= 3349, nxpk= 25, iat= 915, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 917, 918, &end # # 63 ASP HB- 63 ASP HA 2.80 (# 1626:25 Double Ambig) &rst ixpk= 1626, nxpk= 25, iat= -1, 926, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 928, 929, &end # # 85 ASN HB- 85 ASN HA 2.80 (# 3350:25 Double Ambig) &rst ixpk= 3350, nxpk= 25, iat= -1,1234, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1236,1237, &end # # 63 ASP HB+ 63 ASP HA 2.80 (# 202:25 Double Ambig) &rst ixpk= 202, nxpk= 25, iat= -1, 926, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1= 928, 929, &end # # 85 ASN HB+ 85 ASN HA 2.80 (# 3351:25 Double Ambig) &rst ixpk= 3351, nxpk= 25, iat= -1,1234, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1236,1237, &end # # 63 ASP HA 63 ASP HB+ 2.80 (# 1632:25 Double Ambig) &rst ixpk= 1632, nxpk= 25, iat= 926, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2= 928, 929, &end # # 85 ASN HA 85 ASN HB+ 2.80 (# 3352:25 Double Ambig) &rst ixpk= 3352, nxpk= 25, iat=1234, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1236,1237, &end # # 63 ASP HA 63 ASP HB- 3.50 (# 1633:25 Double Ambig) &rst ixpk= 1633, nxpk= 25, iat= 926, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 928, 929, &end # # 85 ASN HA 85 ASN HB- 3.50 (# 3353:25 Double Ambig) &rst ixpk= 3353, nxpk= 25, iat=1234, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1236,1237, &end # # 61 THR HB 63 ASP HB+ 5.50 (# 1635:25 Double Ambig) &rst ixpk= 1635, nxpk= 25, iat= 903, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 928, 929, &end # # 72 ASP HA 72 ASP HB+ 2.80 (# 3354:25 Double Ambig) &rst ixpk= 3354, nxpk= 25, iat=1056, -1, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr2=1058,1059, &end # # 77 ILE HA 77 ILE HG1+ 5.50 (# 3355:25 Unique 3.23, 3.54 A) &rst ixpk= 3355, nxpk= 25, iat=1133, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1141,1142, &end # # 77 ILE HA 77 ILE HG1- 5.50 (# 3356:25 Unique 3.23, 3.54 A) &rst ixpk= 3356, nxpk= 25, iat=1133, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1141,1142, &end # # 99 TRP HH2 77 ILE HG1- 4.50 (# 3357:25 Unique 2.77, 3.68 A) &rst ixpk= 3357, nxpk= 25, iat=1475, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1141,1142, &end # # 76 VAL HN 77 ILE QD1 4.50 (# 3358:25 Unique 3.81, 4.67 A) &rst ixpk= 3358, nxpk= 25, iat=1115, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1144,1145,1146, &end # # 78 SER HN 77 ILE QD1 4.50 (# 3359:25 Unique 3.81, 4.67 A) &rst ixpk= 3359, nxpk= 25, iat=1150, -1, r1= 0.00, r2= 1.80, r3= 5.40, r4= 6.15, igr2=1144,1145,1146, &end # # 95 ILE QG2 77 ILE QD1 3.50 (# 1859:25 Single Ambig) &rst ixpk= 1859, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1400,1401,1402, igr2=1144,1145,1146, &end # # 75 VAL MGX 77 ILE QD1 3.50 (# 3360:25 Single Ambig) &rst ixpk= 3360, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.67, r4= 6.42, igr1=1105,1106,1107,1109,1110,1111, igr2=1144,1145,1146, &end # # 76 VAL MGX 77 ILE QD1 5.50 (# 1860:25 Single Ambig) &rst ixpk= 1860, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.90, r4= 9.65, igr1=1121,1122,1123,1125,1126,1127, igr2=1144,1145,1146, &end # # 95 ILE HG1+ 77 ILE QD1 3.50 (# 3361:25 Single Ambig) &rst ixpk= 3361, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 4.72, r4= 5.47, igr1=1404,1405, igr2=1144,1145,1146, &end # # 78 SER HB+ 78 SER HA 3.50 (# 3362:25 Unique 2.23, 2.60 A) &rst ixpk= 3362, nxpk= 25, iat= -1,1152, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1154,1155, &end # # 79 LEU HN 79 LEU HA 3.50 (# 3363:25 Unique 2.23, 2.60 A) &rst ixpk= 3363, nxpk= 25, iat=1161,1163, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 80 CYS HN 79 LEU HA 5.50 (# 3364:25 Unique 2.23, 2.60 A) &rst ixpk= 3364, nxpk= 25, iat=1180,1163, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 79 LEU HB- 79 LEU HA 2.80 (# 3365:25 Unique 2.33, 2.75 A) &rst ixpk= 3365, nxpk= 25, iat= -1,1163, r1= 0.00, r2= 1.80, r3= 3.14, r4= 3.89, igr1=1165,1166, &end # # 79 LEU HG 79 LEU HA 3.50 (# 3366:25 Unique 2.33, 2.75 A) &rst ixpk= 3366, nxpk= 25, iat=1168,1163, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 79 LEU MDX 79 LEU HB+ 3.50 (# 3367:25 Unique 2.30, 3.32 A) &rst ixpk= 3367, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1170,1171,1172,1174,1175,1176, igr2=1165,1166, &end # # 79 LEU MDY 79 LEU HB+ 3.50 (# 3368:25 Unique 2.30, 3.32 A) &rst ixpk= 3368, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1170,1171,1172,1174,1175,1176, igr2=1165,1166, &end # # 79 LEU HN 79 LEU MDX 5.50 (# 3369:25 Unique 2.68, 5.11 A) &rst ixpk= 3369, nxpk= 25, iat=1161, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1170,1171,1172,1174,1175,1176, &end # # 79 LEU HB- 79 LEU MDY 3.50 (# 3370:25 Unique 2.30, 3.32 A) &rst ixpk= 3370, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1165,1166, igr2=1170,1171,1172,1174,1175,1176, &end # # 80 CYS HB- 80 CYS HA 3.50 (# 3371:25 Unique 2.33, 2.69 A) &rst ixpk= 3371, nxpk= 25, iat= -1,1182, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr1=1184,1185, &end # # 84 VAL HB 80 CYS HB- 3.50 (# 3372:25 Unique 2.37, 3.11 A) &rst ixpk= 3372, nxpk= 25, iat=1220, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1184,1185, &end # # 84 VAL MGY 80 CYS HB- 3.50 (# 1893:25 Single Ambig) &rst ixpk= 1893, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1222,1223,1224,1226,1227,1228, igr2=1184,1185, &end # # 86 LEU MDY 80 CYS HB- 3.50 (# 3373:25 Single Ambig) &rst ixpk= 3373, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1255,1256,1257,1259,1260,1261, igr2=1184,1185, &end # # 84 VAL MGY 80 CYS HB+ 3.50 (# 1894:25 Single Ambig) &rst ixpk= 1894, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1222,1223,1224,1226,1227,1228, igr2=1184,1185, &end # # 86 LEU MDY 80 CYS HB+ 3.50 (# 3374:25 Single Ambig) &rst ixpk= 3374, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 5.30, r4= 6.05, igr1=1255,1256,1257,1259,1260,1261, igr2=1184,1185, &end # # 81 GLY HA- 82 CYS HB- 5.50 (# 3375:25 Unique 4.64, 5.35 A) &rst ixpk= 3375, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1193,1194, igr2=1202,1203, &end # # 81 GLY HA- 82 CYS HB+ 5.50 (# 3376:25 Unique 4.64, 5.35 A) &rst ixpk= 3376, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1193,1194, igr2=1202,1203, &end # # 81 GLY HA+ 82 CYS HB- 5.50 (# 3377:25 Unique 4.64, 5.35 A) &rst ixpk= 3377, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1193,1194, igr2=1202,1203, &end # # 81 GLY HA+ 82 CYS HB+ 5.50 (# 3378:25 Unique 4.64, 5.35 A) &rst ixpk= 3378, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1193,1194, igr2=1202,1203, &end # # 84 VAL MGX 83 GLY HA+ 5.50 (# 3379:25 Unique 2.64, 3.29 A) &rst ixpk= 3379, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1222,1223,1224,1226,1227,1228, igr2=1211,1212, &end # # 84 VAL MGX 83 GLY HA- 5.50 (# 3380:25 Unique 2.64, 3.29 A) &rst ixpk= 3380, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1222,1223,1224,1226,1227,1228, igr2=1211,1212, &end # # 84 VAL MGY 83 GLY HA+ 5.50 (# 3381:25 Unique 2.64, 3.29 A) &rst ixpk= 3381, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1222,1223,1224,1226,1227,1228, igr2=1211,1212, &end # # 84 VAL MGY 83 GLY HA- 5.50 (# 3382:25 Unique 2.64, 3.29 A) &rst ixpk= 3382, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 8.32, r4= 9.07, igr1=1222,1223,1224,1226,1227,1228, igr2=1211,1212, &end # # 85 ASN HB- 84 VAL HA 4.50 (# 1926:25 Single Ambig) &rst ixpk= 1926, nxpk= 25, iat= -1,1218, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1236,1237, &end # # 80 CYS HB+ 84 VAL HA 4.50 (# 3383:25 Single Ambig) &rst ixpk= 3383, nxpk= 25, iat= -1,1218, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr1=1184,1185, &end # # 85 ASN HN 84 VAL HB 4.50 (# 3384:25 Unique 3.99, 4.20 A) &rst ixpk= 3384, nxpk= 25, iat=1232,1220, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 84 VAL HA 84 VAL HB 4.50 (# 3385:25 Single Ambig) &rst ixpk= 3385, nxpk= 25, iat=1218,1220, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 6 PHE HN 34 SER HB+ 5.50 (# 3386:25 Single Ambig) &rst ixpk= 3386, nxpk= 25, iat= 98, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 522, 523, &end # # 119 VAL HN 115 VAL HA 4.50 (# 3241:25 Double Ambig) &rst ixpk= 3241, nxpk= 25, iat=1780,1718, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 35 CYS HN 34 SER HB+ 5.50 (# 3387:25 Double Ambig) &rst ixpk= 3387, nxpk= 25, iat= 529, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 522, 523, &end # # 35 CYS HN 34 SER HB- 5.50 (# 3388:25 Double Ambig) &rst ixpk= 3388, nxpk= 25, iat= 529, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 522, 523, &end # # 33 THR HN 34 SER HB+ 5.50 (# 3389:25 Double Ambig) &rst ixpk= 3389, nxpk= 25, iat= 504, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 522, 523, &end # # 33 THR HN 34 SER HB- 5.50 (# 3390:25 Double Ambig) &rst ixpk= 3390, nxpk= 25, iat= 504, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 522, 523, &end # # 86 LEU HN 86 LEU MDY 5.50 (# 3397:25 Double Ambig) &rst ixpk= 3397, nxpk= 25, iat=1246, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1255,1256,1257,1259,1260,1261, &end # # 80 CYS HN 84 VAL MGY 5.50 (# 1290:25 Double Ambig) &rst ixpk= 1290, nxpk= 25, iat=1180, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2=1222,1223,1224,1226,1227,1228, &end # # 38 GLU HN 37 LEU MDX 5.50 (# 3398:25 Double Ambig) &rst ixpk= 3398, nxpk= 25, iat= 566, -1, r1= 0.00, r2= 1.80, r3= 7.41, r4= 8.16, igr2= 556, 557, 558, 560, 561, 562, &end # # 60 GLN HB+ 42 VAL MGY 4.50 (# 1292:25 Double Ambig) &rst ixpk= 1292, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 886, 887, igr2= 633, 634, 635, 637, 638, 639, &end # # 60 GLN HB+ 37 LEU MDX 4.50 (# 3399:25 Double Ambig) &rst ixpk= 3399, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 886, 887, igr2= 556, 557, 558, 560, 561, 562, &end # # 40 SER HN 39 SER HB- 5.50 (# 3403:25 Unique 2.88, 4.05 A) &rst ixpk= 3403, nxpk= 25, iat= 592, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 585, 586, &end # # 8 CYS HN 36 GLY HA+ 5.50 (# 2854:25 Unique 2.41, 3.94 A) &rst ixpk= 2854, nxpk= 25, iat= 134, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2= 542, 543, &end # # 37 LEU HN 36 GLY HA+ 3.50 (# 2855:25 Unique 5.68, 7.13 A) &rst ixpk= 2855, nxpk= 25, iat= 547, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2= 542, 543, &end # # 0 AMB 25-2:1219 37 LEU MDX 4.50 (# 1219:25 Single Ambig) &rst ixpk= 1219, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.81, r4= 7.56, igr1= 592, 540, igr2= 556, 557, 558, 560, 561, 562, &end # # 66 GLU HN 65 ILE HA 3.50 (# 1643:25 Single Ambig) &rst ixpk= 1643, nxpk= 25, iat= 969, 952, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 65 ILE HN 65 ILE HA 2.80 (# 1644:25 Double Ambig) &rst ixpk= 1644, nxpk= 25, iat= 950, 952, r1= 0.00, r2= 1.80, r3= 2.80, r4= 3.55, &end # # 109 LEU HN 108 SER HB- 3.50 (# 3405:25 Double Ambig) &rst ixpk= 3405, nxpk= 25, iat=1608, -1, r1= 0.00, r2= 1.80, r3= 3.93, r4= 4.68, igr2=1601,1602, &end # # 91 VAL HN 89 GLU HA 4.50 (# 1956:25 Single Ambig) &rst ixpk= 1956, nxpk= 25, iat=1332,1295, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 92 THR HN 89 GLU HA 3.50 (# 3406:25 Single Ambig) &rst ixpk= 3406, nxpk= 25, iat=1348,1295, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 91 VAL HN 90 TRP HA 3.50 (# 1764:25 Single Ambig) &rst ixpk= 1764, nxpk= 25, iat=1332,1310, r1= 0.00, r2= 1.80, r3= 3.50, r4= 4.25, &end # # 92 THR HN 90 TRP HA 4.50 (# 3407:25 Single Ambig) &rst ixpk= 3407, nxpk= 25, iat=1348,1310, r1= 0.00, r2= 1.80, r3= 4.50, r4= 5.25, &end # # 81 GLY HA+ 100 GLN HG+ 5.50 (# 3409:25 Unique 2.42, 3.48 A) &rst ixpk= 3409, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1193,1194, igr2=1491,1492, &end # # 81 GLY HA- 100 GLN HG+ 5.50 (# 3410:25 Unique 2.42, 3.48 A) &rst ixpk= 3410, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1193,1194, igr2=1491,1492, &end # # 81 GLY HA- 100 GLN HG- 5.50 (# 3411:25 Unique 2.42, 3.48 A) &rst ixpk= 3411, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1193,1194, igr2=1491,1492, &end # # 82 CYS HA 82 CYS HB- 5.50 (# 3412:25 Unique 4.64, 5.35 A) &rst ixpk= 3412, nxpk= 25, iat=1200, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1202,1203, &end # # 82 CYS HA 82 CYS HB+ 5.50 (# 3413:25 Unique 4.64, 5.35 A) &rst ixpk= 3413, nxpk= 25, iat=1200, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1202,1203, &end # # 82 CYS HB+ 82 CYS HA 5.50 (# 3414:25 Unique 4.64, 5.35 A) &rst ixpk= 3414, nxpk= 25, iat= -1,1200, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1202,1203, &end # # 82 CYS HB- 82 CYS HA 5.50 (# 3415:25 Unique 4.64, 5.35 A) &rst ixpk= 3415, nxpk= 25, iat= -1,1200, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1202,1203, &end # # 100 GLN HA 82 CYS HB- 4.50 (# 1913:25 Unique 4.64, 5.35 A) &rst ixpk= 1913, nxpk= 25, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 5.05, r4= 5.80, igr2=1202,1203, &end # # 100 GLN HA 82 CYS HB+ 5.50 (# 1914:25 Unique 4.64, 5.35 A) &rst ixpk= 1914, nxpk= 25, iat=1486, -1, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr2=1202,1203, &end # # 100 GLN HE2+ 82 CYS HB+ 5.50 (# 3416:25 Double Ambig) &rst ixpk= 3416, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1496,1497, igr2=1202,1203, &end # # 100 GLN HE2+ 82 CYS HB- 5.50 (# 3417:25 Double Ambig) &rst ixpk= 3417, nxpk= 25, iat= -1, -1, r1= 0.00, r2= 1.80, r3= 6.93, r4= 7.68, igr1=1496,1497, igr2=1202,1203, &end # # 82 CYS HN 82 CYS HA 5.50 (# 3135:25 Double Ambig) &rst ixpk= 3135, nxpk= 25, iat=1198,1200, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 83 GLY HA- 82 CYS HA 5.50 (# 3133:25 Double Ambig) &rst ixpk= 3133, nxpk= 25, iat= -1,1200, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1211,1212, &end # # 82 CYS HB+ 82 CYS HA 5.50 (# 85:25 Double Ambig) &rst ixpk= 85, nxpk= 25, iat= -1,1200, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1202,1203, &end # # 82 CYS HB- 82 CYS HA 5.50 (# 3418:25 Double Ambig) &rst ixpk= 3418, nxpk= 25, iat= -1,1200, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1202,1203, &end # # 100 GLN HE2+ 82 CYS HA 5.50 (# 3134:25 Double Ambig) &rst ixpk= 3134, nxpk= 25, iat= -1,1200, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1496,1497, &end # # 100 GLN HE2- 82 CYS HA 5.50 (# 3419:25 Double Ambig) &rst ixpk= 3419, nxpk= 25, iat= -1,1200, r1= 0.00, r2= 1.80, r3= 6.17, r4= 6.92, igr1=1496,1497, &end # # 81 GLY HN 79 LEU HA 5.50 (# 3420:25 Double Ambig) &rst ixpk= 3420, nxpk= 25, iat=1191,1163, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 60 GLN HN 42 VAL MGY 4.50 (# 1222:25 Double Ambig) &rst ixpk= 1222, nxpk= 25, iat= 882, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2= 633, 634, 635, 637, 638, 639, &end # # 84 VAL HN 84 VAL MGY 4.50 (# 3421:25 Double Ambig) &rst ixpk= 3421, nxpk= 25, iat=1216, -1, r1= 0.00, r2= 1.80, r3= 6.07, r4= 6.82, igr2=1222,1223,1224,1226,1227,1228, &end # # 65 ILE HB 37 LEU HA 5.50 (# 1198:25 Double Ambig) &rst ixpk= 1198, nxpk= 25, iat= 954, 549, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end # # 65 ILE HN 37 LEU HA 5.50 (# 3422:25 Double Ambig) &rst ixpk= 3422, nxpk= 25, iat= 950, 549, r1= 0.00, r2= 1.80, r3= 5.50, r4= 6.25, &end
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